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 0.00379084 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 1631165223 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: 0.0741491 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 13 EXTRA BONDS Info: READ 13 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 396 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: 0.00600502 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 4898 ATOMS Info: 4962 BONDS Info: 8926 ANGLES Info: 13470 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 0.153072 s, 65.9883 MB of memory in use Info: Startup phase 0 took 8.2385e-05 s, 65.9883 MB of memory in use Info: ADDED 26721 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00402599 s, 66.4883 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 0.000449978 s, 66.8164 MB of memory in use Info: Startup phase 3 took 3.6569e-05 s, 66.8164 MB of memory in use Info: Startup phase 4 took 1.626e-05 s, 66.8164 MB of memory in use Info: Startup phase 5 took 1.2153e-05 s, 66.8164 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS -50.8991 -32.5982 -43.3611 -5.16804 26.9246 4.92068 Info: ADJUSTED ATOMS MINMAX IS -44.9201 -21.6748 -34.8609 -14.2657 22.6266 -2.12761 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 -0.049478 -0.159442 -0.0683348 Info: LARGEST PATCH (1) HAS 336 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 0.00305894 s, 67.6719 MB of memory in use Info: Startup phase 7 took 6.6275e-05 s, 67.6719 MB of memory in use Info: Startup phase 8 took 1.3094e-05 s, 67.6719 MB of memory in use Info: Startup phase 9 took 1.2815e-05 s, 67.6719 MB of memory in use Info: Startup phase 10 took 1.4828e-05 s, 67.6719 MB of memory in use Info: Startup phase 11 took 1.5409e-05 s, 67.6719 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 7.7716e-05 s, 67.6719 MB of memory in use Info: CREATING 484 COMPUTE OBJECTS Info: Startup phase 13 took 0.00150489 s, 68.832 MB of memory in use Info: Startup phase 14 took 8.9658e-05 s, 68.832 MB of memory in use Info: Startup phase 15 took 0.000137139 s, 73.5781 MB of memory in use Info: Finished startup at 0.162686 s, 73.5781 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 2833.3436 3257.1606 3269.1737 291.3477 -38.2043 -704.6707 0.0000 3772.6772 0.0000 12680.8280 0.0000 12680.8280 12680.8280 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.99525e+06 TO 6995.25 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 1852.9598 2688.7468 3441.4260 270.9555 -38.3616 -765.4471 0.0000 3773.0816 0.0000 11223.3610 0.0000 11223.3610 11223.3610 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 3582.9629 2856.7268 4953.7791 460.8610 -38.5328 -763.8013 0.0000 3773.5618 0.0000 14825.5576 0.0000 14825.5576 14825.5576 0.0000 LINE MINIMIZER BRACKET: DX 0.000573317 0.000573317 DU -1457.47 3602.2 DUDX -6.99525e+06 1.89501e+06 1.06379e+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 1834.7332 2748.3874 3289.6103 257.3596 -38.3268 -757.7649 0.0000 3772.9889 0.0000 11106.9877 0.0000 11106.9877 11106.9877 0.0000 LINE MINIMIZER BRACKET: DX 0.000450892 0.000122425 DU -1573.84 116.373 DUDX -6.99525e+06 5162.75 1.89501e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.2422e+06 TO 3242.2 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 1673.0767 2599.3885 3320.9565 250.5458 -38.1714 -747.9869 0.0000 3773.2349 0.0000 10831.0441 0.0000 10831.0441 10831.0441 0.0000 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 1659.8622 2536.7697 4493.0399 357.1445 -38.0242 -692.6110 0.0000 3773.4968 0.0000 12089.6780 0.0000 12089.6780 12089.6780 0.0000 LINE MINIMIZER BRACKET: DX 0.000334238 0.000334238 DU -275.944 1258.63 DUDX -3.2422e+06 1.54792e+06 5.90161e+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 1709.8364 2638.7222 3177.4846 239.9848 -38.2212 -755.6506 0.0000 3773.1529 0.0000 10745.3091 0.0000 10745.3091 10745.3091 0.0000 LINE MINIMIZER BRACKET: DX 0.000225249 0.000108989 DU -361.679 85.735 DUDX -3.2422e+06 16605.4 1.54792e+06 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 1719.3719 2647.9763 3163.6404 239.3365 -38.2316 -756.6708 0.0000 3773.1361 0.0000 10748.5589 0.0000 10748.5589 10748.5589 0.0000 LINE MINIMIZER BRACKET: DX 2.25249e-05 0.000108989 DU -3.24981 85.735 DUDX -305351 16605.4 1.54792e+06 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 1710.7602 2639.6304 3175.8532 239.8962 -38.2222 -755.7611 0.0000 3773.1512 0.0000 10745.3079 0.0000 10745.3079 10745.3079 0.0000 LINE MINIMIZER BRACKET: DX 2.02724e-05 2.25249e-06 DU -3.25102 0.00121091 DUDX -305351 -15537.3 16605.4 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.59505e+06 TO 1595.05 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 1663.8627 2490.6336 3340.6045 238.8006 -38.2377 -796.3747 0.0000 3773.4229 0.0000 10672.7120 0.0000 10672.7120 10672.7120 0.0000 PRESSURE: 10 0 0 0 0 0 0 0 0 0 GPRESSURE: 10 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10 1683.7960 2395.7865 4340.5925 299.3310 -38.2563 -813.9980 0.0000 3773.7050 0.0000 11640.9567 0.0000 11640.9567 11640.9567 0.0000 LINE MINIMIZER BRACKET: DX 0.000389818 0.000389818 DU -72.5959 968.245 DUDX -1.59505e+06 1.21157e+06 3.6816e+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 1676.1045 2548.7519 3159.6228 231.2819 -38.2306 -781.6999 0.0000 3773.3038 0.0000 10569.1345 0.0000 10569.1345 10569.1345 0.0000 LINE MINIMIZER BRACKET: DX 0.000220877 0.000168941 DU -176.173 103.578 DUDX -1.59505e+06 4940.16 1.21157e+06 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 1678.6190 2557.0828 3148.3024 231.1935 -38.2297 -779.4558 0.0000 3773.2884 0.0000 10570.8007 0.0000 10570.8007 10570.8007 0.0000 LINE MINIMIZER BRACKET: DX 2.20877e-05 0.000168941 DU -1.66617 103.578 DUDX -155844 4940.16 1.21157e+06 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 1676.3465 2549.5774 3158.3609 231.2636 -38.2305 -781.4789 0.0000 3773.3023 0.0000 10569.1413 0.0000 10569.1413 10569.1413 0.0000 LINE MINIMIZER BRACKET: DX 2.20877e-06 0.000168941 DU -0.00683978 103.578 DUDX -11128.3 4940.16 1.21157e+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 1676.1787 2549.0055 3159.2319 231.2761 -38.2306 -781.6321 0.0000 3773.3034 0.0000 10569.1328 0.0000 10569.1328 10569.1328 0.0000 LINE MINIMIZER BRACKET: DX 1.52991e-06 6.78856e-07 DU -0.00852088 0.00168109 DUDX -11128.3 1.84248 4940.16 LINE MINIMIZER REDUCING GRADIENT FROM 1.33985e+06 TO 1339.85 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 1576.1854 2271.2439 3125.9231 209.8835 -38.1852 -827.1092 0.0000 3773.9324 0.0000 10091.8739 0.0000 10091.8739 10091.8739 0.0000 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 1599.3715 2103.5061 3177.4688 204.0540 -38.1396 -861.6344 0.0000 3774.5732 0.0000 9959.1998 0.0000 9959.1998 9959.1998 0.0000 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 1746.0962 2046.1820 3307.8009 213.6612 -38.0934 -885.5946 0.0000 3775.2259 0.0000 10165.2783 0.0000 10165.2783 10165.2783 0.0000 LINE MINIMIZER BRACKET: DX 0.000486014 0.000486014 DU -132.674 206.078 DUDX -625570 77531.8 768589 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 1590.7429 2116.6335 3167.7767 203.9366 -38.1446 -858.3417 0.0000 3774.5018 0.0000 9957.1052 0.0000 9957.1052 9957.1052 0.0000 LINE MINIMIZER BRACKET: DX 0.000432262 5.37516e-05 DU -134.769 2.09462 DUDX -625570 380.008 77531.8 LINE MINIMIZER REDUCING GRADIENT FROM 2.0889e+06 TO 2088.9 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 1585.1524 1977.1285 3116.0858 209.7176 -38.0536 -874.3855 0.0000 3775.3409 0.0000 9750.9860 0.0000 9750.9860 9750.9860 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.68236 LDB: ============== END OF LOAD BALANCING =============== 0.682404 LDB: =============== DONE WITH MIGRATION ================ 0.682461 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 1676.7140 1973.2456 3674.0545 273.1201 -37.9652 -859.0892 0.0000 3776.1962 0.0000 10476.2759 0.0000 10476.2759 10476.2759 0.0000 LINE MINIMIZER BRACKET: DX 0.000326235 0.000326235 DU -206.119 725.29 DUDX -2.0889e+06 824651 3.5727e+06 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 1577.1202 2002.9720 3066.4804 202.0858 -38.0791 -872.9748 0.0000 3775.1017 0.0000 9712.7062 0.0000 9712.7062 9712.7062 0.0000 LINE MINIMIZER BRACKET: DX 0.000233878 9.23572e-05 DU -244.399 38.2799 DUDX -2.0889e+06 2703.51 824651 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 1576.3016 2011.2314 3061.9262 200.8992 -38.0856 -872.2231 0.0000 3775.0413 0.0000 9715.0910 0.0000 9715.0910 9715.0910 0.0000 LINE MINIMIZER BRACKET: DX 2.33878e-05 9.23572e-05 DU -2.38488 38.2799 DUDX -206705 2703.51 824651 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 1577.0163 2003.7668 3065.8785 201.9535 -38.0797 -872.9068 0.0000 3775.0957 0.0000 9712.7243 0.0000 9712.7243 9712.7243 0.0000 LINE MINIMIZER BRACKET: DX 2.33878e-06 9.23572e-05 DU -0.0181426 38.2799 DUDX -18220.9 2703.51 824651 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 1577.1065 2003.0743 3066.4008 202.0686 -38.0792 -872.9661 0.0000 3775.1009 0.0000 9712.7057 0.0000 9712.7057 9712.7057 0.0000 LINE MINIMIZER BRACKET: DX 2.03656e-06 3.02218e-07 DU -0.018553 0.000410382 DUDX -18220.9 -0.127519 2703.51 LINE MINIMIZER REDUCING GRADIENT FROM 834560 TO 834.56 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 1582.0385 1813.3961 3214.9357 202.9768 -38.1646 -925.8408 0.0000 3776.4730 0.0000 9625.8145 0.0000 9625.8145 9625.8145 0.0000 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 2011.9091 1889.6144 3896.2637 262.0734 -38.2496 -945.2123 0.0000 3777.8781 0.0000 10854.2768 0.0000 10854.2768 10854.2768 0.0000 LINE MINIMIZER BRACKET: DX 0.000906658 0.000906658 DU -86.8912 1228.46 DUDX -834560 636890 2.06551e+06 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 1527.6948 1863.2403 3082.8010 195.2236 -38.1275 -907.0776 0.0000 3775.8726 0.0000 9499.6272 0.0000 9499.6272 9499.6272 0.0000 LINE MINIMIZER BRACKET: DX 0.000512622 0.000394036 DU -213.079 126.187 DUDX -834560 2111.73 636890 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 1526.5219 1873.4106 3073.1730 195.0393 -38.1227 -904.1652 0.0000 3775.7950 0.0000 9501.6520 0.0000 9501.6520 9501.6520 0.0000 LINE MINIMIZER BRACKET: DX 5.12622e-05 0.000394036 DU -2.02472 126.187 DUDX -81130.9 2111.73 636890 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 1527.5164 1864.2192 3081.7590 195.1966 -38.1270 -906.7913 0.0000 3775.8649 0.0000 9499.6377 0.0000 9499.6377 9499.6377 0.0000 LINE MINIMIZER BRACKET: DX 5.12622e-06 0.000394036 DU -0.0105019 126.187 DUDX -6205.86 2111.73 636890 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 1527.6482 1863.4879 3082.5349 195.2166 -38.1274 -907.0050 0.0000 3775.8707 0.0000 9499.6259 0.0000 9499.6259 9499.6259 0.0000 LINE MINIMIZER BRACKET: DX 3.82524e-06 1.30098e-06 DU -0.0118752 0.0013733 DUDX -6205.86 0.952858 2111.73 LINE MINIMIZER REDUCING GRADIENT FROM 1.05606e+06 TO 1056.06 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 1689.8815 1759.9194 3269.4549 211.7547 -38.1075 -969.1425 0.0000 3777.6873 0.0000 9701.4478 0.0000 9701.4478 9701.4478 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00078008 DU 0 201.822 DUDX -1.05606e+06 -1.05606e+06 1.53156e+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 1533.1132 1776.7968 3039.0655 190.1793 -38.1208 -941.1106 0.0000 3776.5945 0.0000 9336.5180 0.0000 9336.5180 9336.5180 0.0000 LINE MINIMIZER BRACKET: DX 0.000313289 0.000466791 DU -163.108 364.93 DUDX -1.05606e+06 12884.8 1.53156e+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 1528.9721 1782.7515 3035.9401 189.9709 -38.1215 -938.2608 0.0000 3776.5217 0.0000 9337.7739 0.0000 9337.7739 9337.7739 0.0000 LINE MINIMIZER BRACKET: DX 3.13289e-05 0.000466791 DU -1.25592 364.93 DUDX -93125.1 12884.8 1.53156e+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 1532.5669 1777.4888 3038.5981 190.1456 -38.1209 -940.7706 0.0000 3776.5856 0.0000 9336.4934 0.0000 9336.4934 9336.4934 0.0000 LINE MINIMIZER BRACKET: DX 2.75188e-05 3.81012e-06 DU -1.2805 0.0245814 DUDX -93125.1 13.3186 12884.8 LINE MINIMIZER REDUCING GRADIENT FROM 552355 TO 552.355 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 1645.5786 1749.2843 3432.2740 220.8006 -38.0396 -899.7791 0.0000 3778.7526 0.0000 9888.8714 0.0000 9888.8714 9888.8714 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135755 DU 0 552.378 DUDX -552355 -552355 1.36591e+06 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 1487.4011 1723.1123 3029.8441 185.9141 -38.0983 -937.1690 0.0000 3777.2028 0.0000 9228.2072 0.0000 9228.2072 9228.2072 0.0000 LINE MINIMIZER BRACKET: DX 0.000390855 0.0009667 DU -108.286 660.664 DUDX -552355 -700.81 1.36591e+06 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 1485.9047 1715.4405 3042.9469 186.4947 -38.0926 -935.2875 0.0000 3777.3563 0.0000 9234.7631 0.0000 9234.7631 9234.7631 0.0000 LINE MINIMIZER BRACKET: DX 0.000390855 9.667e-05 DU -108.286 6.55581 DUDX -552355 -700.81 136344 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 1487.0787 1722.2421 3030.8810 185.9431 -38.0977 -936.9987 0.0000 3777.2182 0.0000 9228.2667 0.0000 9228.2667 9228.2667 0.0000 LINE MINIMIZER BRACKET: DX 0.000390855 9.667e-06 DU -108.286 0.0594442 DUDX -552355 -700.81 13000.3 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 1487.3671 1723.0243 3029.9450 185.9167 -38.0982 -937.1521 0.0000 3777.2044 0.0000 9228.2072 0.0000 9228.2072 9228.2072 0.0000 LINE MINIMIZER BRACKET: DX 9.667e-07 8.7003e-06 DU -1.61054e-05 0.0594603 DUDX -700.81 669.249 13000.3 LINE MINIMIZER REDUCING GRADIENT FROM 473022 TO 473.022 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 1648.3119 1695.0963 3284.7863 196.4686 -37.8887 -1006.4213 0.0000 3779.0233 0.0000 9559.3763 0.0000 9559.3763 9559.3763 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114533 DU 0 331.169 DUDX -473022 -473022 1.02669e+06 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 1491.0200 1682.6339 3017.6922 179.9512 -38.0335 -965.0687 0.0000 3777.7646 0.0000 9145.9596 0.0000 9145.9596 9145.9596 0.0000 LINE MINIMIZER BRACKET: DX 0.00035541 0.000789918 DU -82.2476 413.417 DUDX -473022 8272.81 1.02669e+06 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 1488.7878 1685.3928 3015.0362 180.1694 -38.0400 -962.5443 0.0000 3777.7084 0.0000 9146.5101 0.0000 9146.5101 9146.5101 0.0000 LINE MINIMIZER BRACKET: DX 3.5541e-05 0.000789918 DU -0.550558 413.417 DUDX -39280.5 8272.81 1.02669e+06 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 1490.6016 1683.0937 3017.1690 179.9831 -38.0347 -964.6335 0.0000 3777.7548 0.0000 9145.9340 0.0000 9145.9340 9145.9340 0.0000 LINE MINIMIZER BRACKET: DX 2.93545e-05 6.18642e-06 DU -0.576182 0.0256236 DUDX -39280.5 6.37714 8272.81 LINE MINIMIZER REDUCING GRADIENT FROM 400968 TO 400.968 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 1691.6614 1703.3563 3454.6526 215.9717 -37.7835 -1054.1846 0.0000 3780.3366 0.0000 9754.0106 0.0000 9754.0106 9754.0106 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166369 DU 0 608.077 DUDX -400968 -400968 1.12169e+06 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 1488.2090 1639.6734 3011.9574 174.4709 -37.9711 -995.9440 0.0000 3778.4221 0.0000 9058.8178 0.0000 9058.8178 9058.8178 0.0000 LINE MINIMIZER BRACKET: DX 0.000435172 0.00122852 DU -87.1162 695.193 DUDX -400968 1156.09 1.12169e+06 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 1486.7001 1642.4618 3008.6299 174.5465 -37.9775 -993.0706 0.0000 3778.3551 0.0000 9059.6453 0.0000 9059.6453 9059.6453 0.0000 LINE MINIMIZER BRACKET: DX 4.35172e-05 0.00122852 DU -0.827535 695.193 DUDX -39185.7 1156.09 1.12169e+06 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 1488.0406 1639.9367 3011.5860 174.4737 -37.9717 -995.6592 0.0000 3778.4154 0.0000 9058.8215 0.0000 9058.8215 9058.8215 0.0000 LINE MINIMIZER BRACKET: DX 4.35172e-06 0.00122852 DU -0.00374807 695.193 DUDX -2878.84 1156.09 1.12169e+06 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 1488.1603 1639.7485 3011.8501 174.4716 -37.9713 -995.8624 0.0000 3778.4202 0.0000 9058.8170 0.0000 9058.8170 9058.8170 0.0000 LINE MINIMIZER BRACKET: DX 3.1048e-06 1.24691e-06 DU -0.00447241 0.000724342 DUDX -2878.84 -0.0663729 1156.09 LINE MINIMIZER REDUCING GRADIENT FROM 388799 TO 388.799 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 1529.7384 1631.9339 3180.4913 188.9435 -37.9647 -937.8188 0.0000 3780.3074 0.0000 9335.6311 0.0000 9335.6311 9335.6311 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105879 DU 0 276.814 DUDX -388799 -388799 902694 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 1461.6932 1612.3353 2994.6638 171.8002 -37.9704 -983.7580 0.0000 3778.9797 0.0000 8997.7437 0.0000 8997.7437 8997.7437 0.0000 LINE MINIMIZER BRACKET: DX 0.000316541 0.00074225 DU -61.0733 337.887 DUDX -388799 2587.89 902694 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 1462.8484 1614.1156 2993.7309 171.7956 -37.9705 -985.1643 0.0000 3778.9236 0.0000 8998.2794 0.0000 8998.2794 8998.2794 0.0000 LINE MINIMIZER BRACKET: DX 3.16541e-05 0.00074225 DU -0.535675 337.887 DUDX -36439.2 2587.89 902694 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 1461.7938 1612.5037 2994.5441 171.7970 -37.9704 -983.9006 0.0000 3778.9741 0.0000 8997.7417 0.0000 8997.7417 8997.7417 0.0000 LINE MINIMIZER BRACKET: DX 2.84887e-05 3.16541e-06 DU -0.537685 0.00201001 DUDX -36439.2 -1313.07 2587.89 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 1461.7595 1612.4467 2994.5838 171.7980 -37.9704 -983.8526 0.0000 3778.9760 0.0000 8997.7410 0.0000 8997.7410 8997.7410 0.0000 LINE MINIMIZER BRACKET: DX 1.06681e-06 2.09861e-06 DU -0.00069408 0.00270409 DUDX -1313.07 1.673 2587.89 LINE MINIMIZER REDUCING GRADIENT FROM 204853 TO 204.853 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 1580.5301 1631.9469 3435.1385 211.4495 -38.0120 -1030.0842 0.0000 3781.3202 0.0000 9572.2890 0.0000 9572.2890 9572.2890 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00193125 DU 0 574.548 DUDX -204853 -204853 790027 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 1459.1090 1594.5604 2989.8249 169.8689 -37.9796 -997.0466 0.0000 3779.4500 0.0000 8957.7871 0.0000 8957.7871 8957.7871 0.0000 LINE MINIMIZER BRACKET: DX 0.000393769 0.00153748 DU -39.9539 614.502 DUDX -204853 1874.78 790027 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 1458.7548 1595.8473 2988.0788 169.8304 -37.9787 -995.8153 0.0000 3779.4025 0.0000 8958.1198 0.0000 8958.1198 8958.1198 0.0000 LINE MINIMIZER BRACKET: DX 3.93769e-05 0.00153748 DU -0.332754 614.502 DUDX -18777.2 1874.78 790027 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 1459.0674 1594.6841 2989.6281 169.8628 -37.9795 -996.9244 0.0000 3779.4453 0.0000 8957.7837 0.0000 8957.7837 8957.7837 0.0000 LINE MINIMIZER BRACKET: DX 3.54392e-05 3.93769e-06 DU -0.336076 0.00332211 DUDX -18777.2 -190.042 1874.78 LINE MINIMIZER REDUCING GRADIENT FROM 218362 TO 218.362 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 1708.5334 1674.2842 3278.1396 182.6182 -37.9823 -1088.4526 0.0000 3782.6803 0.0000 9499.8209 0.0000 9499.8209 9499.8209 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00205857 DU 0 542.037 DUDX -218362 -218362 739622 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 1464.1311 1576.5478 2983.4031 164.9931 -37.9822 -1024.2268 0.0000 3780.1723 0.0000 8907.0383 0.0000 8907.0383 8907.0383 0.0000 LINE MINIMIZER BRACKET: DX 0.000466619 0.00159195 DU -50.7455 592.783 DUDX -218362 987.144 739622 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 1462.2648 1577.4077 2982.1166 165.2748 -37.9820 -1021.6768 0.0000 3780.0994 0.0000 8907.5045 0.0000 8907.5045 8907.5045 0.0000 LINE MINIMIZER BRACKET: DX 4.66619e-05 0.00159195 DU -0.466234 592.783 DUDX -20970.1 987.144 739622 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 1463.9309 1576.6242 2983.2553 165.0192 -37.9822 -1023.9735 0.0000 3780.1650 0.0000 8907.0388 0.0000 8907.0388 8907.0388 0.0000 LINE MINIMIZER BRACKET: DX 4.66619e-06 0.00159195 DU -0.000512814 592.783 DUDX -1208.49 987.144 739622 LINE MINIMIZER REDUCING GRADIENT FROM 203974 TO 203.974 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 1530.1414 1663.3306 3447.0180 216.1629 -38.0043 -923.8250 0.0000 3783.4266 0.0000 9678.2503 0.0000 9678.2503 9678.2503 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00190743 DU 0 771.211 DUDX -203974 -203974 1.00688e+06 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 1444.0015 1567.8121 2970.7630 164.2177 -37.9873 -1014.9431 0.0000 3780.7071 0.0000 8874.5710 0.0000 8874.5710 8874.5710 0.0000 LINE MINIMIZER BRACKET: DX 0.000319802 0.00158763 DU -32.4677 803.679 DUDX -203974 1032.93 1.00688e+06 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 1445.4331 1568.2711 2970.3421 164.1277 -37.9868 -1015.9740 0.0000 3780.6528 0.0000 8874.8660 0.0000 8874.8660 8874.8660 0.0000 LINE MINIMIZER BRACKET: DX 3.19802e-05 0.00158763 DU -0.294981 803.679 DUDX -19481.2 1032.93 1.00688e+06 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 1444.1390 1567.8538 2970.7043 164.2070 -37.9872 -1015.0475 0.0000 3780.7016 0.0000 8874.5710 0.0000 8874.5710 8874.5710 0.0000 LINE MINIMIZER BRACKET: DX 2.87822e-05 3.19802e-06 DU -0.295004 2.25482e-05 DUDX -19481.2 -1018.33 1032.93 LINE MINIMIZER REDUCING GRADIENT FROM 132047 TO 132.047 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 1565.0400 1610.4508 3321.3067 197.3526 -38.1273 -1036.7492 0.0000 3783.8472 0.0000 9403.1207 0.0000 9403.1207 9403.1207 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238085 DU 0 528.55 DUDX -132047 -132047 570953 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 1438.8858 1556.4378 2968.5173 162.8326 -38.0149 -1024.4280 0.0000 3781.2839 0.0000 8845.5145 0.0000 8845.5145 8845.5145 0.0000 LINE MINIMIZER BRACKET: DX 0.000443988 0.00193687 DU -29.0565 557.606 DUDX -132047 1124.73 570953 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 1438.8378 1557.1807 2967.3156 162.8128 -38.0122 -1023.6006 0.0000 3781.2256 0.0000 8845.7598 0.0000 8845.7598 8845.7598 0.0000 LINE MINIMIZER BRACKET: DX 4.43988e-05 0.00193687 DU -0.245256 557.606 DUDX -12173.5 1124.73 570953 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 1438.8753 1556.5081 2968.3829 162.8291 -38.0146 -1024.3464 0.0000 3781.2781 0.0000 8845.5125 0.0000 8845.5125 8845.5125 0.0000 LINE MINIMIZER BRACKET: DX 3.99589e-05 4.43988e-06 DU -0.247308 0.00205143 DUDX -12173.5 -204.757 1124.73 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 1438.8768 1556.4972 2968.4034 162.8296 -38.0147 -1024.3590 0.0000 3781.2790 0.0000 8845.5124 0.0000 8845.5124 8845.5124 0.0000 LINE MINIMIZER BRACKET: DX 6.81682e-07 3.7582e-06 DU -6.78208e-05 0.00211926 DUDX -204.757 -0.627485 1124.73 LINE MINIMIZER REDUCING GRADIENT FROM 176175 TO 176.175 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 1593.5440 1601.9890 3125.5074 182.2264 -38.0969 -1110.8570 0.0000 3784.4586 0.0000 9138.7715 0.0000 9138.7715 9138.7715 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160425 DU 0 293.259 DUDX -176175 -176175 536519 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 1450.7383 1548.5192 2956.6294 161.6569 -38.0364 -1050.4453 0.0000 3782.0543 0.0000 8811.1165 0.0000 8811.1165 8811.1165 0.0000 LINE MINIMIZER BRACKET: DX 0.00039366 0.00121059 DU -34.3959 327.655 DUDX -176175 1353.47 536519 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 1448.7886 1548.7574 2956.3069 161.6000 -38.0342 -1047.9832 0.0000 3781.9766 0.0000 8811.4120 0.0000 8811.4120 8811.4120 0.0000 LINE MINIMIZER BRACKET: DX 3.9366e-05 0.00121059 DU -0.295451 327.655 DUDX -16365.9 1353.47 536519 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 1450.5357 1548.5374 2956.5822 161.6495 -38.0362 -1050.2005 0.0000 3782.0465 0.0000 8811.1147 0.0000 8811.1147 8811.1147 0.0000 LINE MINIMIZER BRACKET: DX 3.54294e-05 3.9366e-06 DU -0.297292 0.00184099 DUDX -16365.9 -417.857 1353.47 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 1450.5834 1548.5330 2956.5931 161.6512 -38.0362 -1050.2583 0.0000 3782.0483 0.0000 8811.1145 0.0000 8811.1145 8811.1145 0.0000 LINE MINIMIZER BRACKET: DX 9.288e-07 3.0078e-06 DU -0.000182553 0.00202355 DUDX -417.857 0.0814833 1353.47 LINE MINIMIZER REDUCING GRADIENT FROM 149442 TO 149.442 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 1486.4612 1573.8676 3144.5452 175.9388 -38.1510 -1041.3103 0.0000 3785.2833 0.0000 9086.6347 0.0000 9086.6347 9086.6347 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170537 DU 0 275.52 DUDX -149442 -149442 469903 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 1439.6528 1538.7823 2951.0572 158.6519 -38.0651 -1052.2385 0.0000 3782.8208 0.0000 8780.6613 0.0000 8780.6613 8780.6613 0.0000 LINE MINIMIZER BRACKET: DX 0.000409728 0.00129564 DU -30.4532 305.973 DUDX -149442 722.723 469903 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 1440.1898 1539.3065 2950.1522 158.7673 -38.0623 -1052.1583 0.0000 3782.7435 0.0000 8780.9388 0.0000 8780.9388 8780.9388 0.0000 LINE MINIMIZER BRACKET: DX 4.09728e-05 0.00129564 DU -0.277507 305.973 DUDX -14270.1 722.723 469903 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 1439.7009 1538.8302 2950.9521 158.6616 -38.0648 -1052.2317 0.0000 3782.8131 0.0000 8780.6614 0.0000 8780.6614 8780.6614 0.0000 LINE MINIMIZER BRACKET: DX 4.09728e-06 0.00129564 DU -0.000106446 305.973 DUDX -776.218 722.723 469903 LINE MINIMIZER REDUCING GRADIENT FROM 135058 TO 135.058 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 1528.6294 1552.4139 3133.6550 180.5097 -38.1809 -1073.0327 0.0000 3786.1680 0.0000 9070.1623 0.0000 9070.1623 9070.1623 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00174221 DU 0 289.501 DUDX -135058 -135058 464786 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 1436.9871 1527.7535 2945.3087 158.8500 -38.0924 -1060.0226 0.0000 3783.5604 0.0000 8754.3447 0.0000 8754.3447 8754.3447 0.0000 LINE MINIMIZER BRACKET: DX 0.00039057 0.00135164 DU -26.3167 315.818 DUDX -135058 367.608 464786 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 1436.6697 1528.4936 2944.6525 158.7088 -38.0897 -1059.3253 0.0000 3783.4856 0.0000 8754.5951 0.0000 8754.5951 8754.5951 0.0000 LINE MINIMIZER BRACKET: DX 3.9057e-05 0.00135164 DU -0.250388 315.818 DUDX -13188.3 367.608 464786 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 1436.9495 1527.8239 2945.2309 158.8346 -38.0921 -1059.9537 0.0000 3783.5530 0.0000 8754.3460 0.0000 8754.3460 8754.3460 0.0000 LINE MINIMIZER BRACKET: DX 3.9057e-06 0.00135164 DU -0.00121929 315.818 DUDX -987.982 367.608 464786 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 1436.9768 1527.7725 2945.2874 158.8458 -38.0923 -1060.0040 0.0000 3783.5584 0.0000 8754.3446 0.0000 8754.3446 8754.3446 0.0000 LINE MINIMIZER BRACKET: DX 2.84966e-06 1.05604e-06 DU -0.00140298 0.000183693 DUDX -987.982 1.07938 367.608 LINE MINIMIZER REDUCING GRADIENT FROM 128467 TO 128.467 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 1546.7845 1542.4438 3067.3337 176.8896 -38.1566 -1120.1786 0.0000 3786.9692 0.0000 8962.0855 0.0000 8962.0855 8962.0855 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166159 DU 0 207.741 DUDX -128467 -128467 377823 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 1446.3129 1518.4211 2935.8621 158.9719 -38.1099 -1078.5594 0.0000 3784.4178 0.0000 8727.3165 0.0000 8727.3165 8727.3165 0.0000 LINE MINIMIZER BRACKET: DX 0.000421039 0.00124055 DU -27.0281 234.769 DUDX -128467 103.757 377823 LINE MINIMIZER REDUCING GRADIENT FROM 117631 TO 117.631 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 1481.2759 1526.3689 3080.6132 171.9833 -38.1496 -1068.1714 0.0000 3788.0156 0.0000 8941.9359 0.0000 8941.9359 8941.9359 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00174057 DU 0 214.619 DUDX -117631 -117631 361719 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 1436.7144 1507.8279 2933.4177 158.2473 -38.1206 -1080.8280 0.0000 3785.2908 0.0000 8702.5495 0.0000 8702.5495 8702.5495 0.0000 LINE MINIMIZER BRACKET: DX 0.000424898 0.00131567 DU -24.767 239.386 DUDX -117631 888.59 361719 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 1437.1492 1508.5230 2932.5385 158.2067 -38.1195 -1080.7388 0.0000 3785.2034 0.0000 8702.7624 0.0000 8702.7624 8702.7624 0.0000 LINE MINIMIZER BRACKET: DX 4.24898e-05 0.00131567 DU -0.212986 239.386 DUDX -10916 888.59 361719 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 1436.7526 1507.8937 2933.3186 158.2421 -38.1205 -1080.8204 0.0000 3785.2821 0.0000 8702.5482 0.0000 8702.5482 8702.5482 0.0000 LINE MINIMIZER BRACKET: DX 3.82408e-05 4.24898e-06 DU -0.214258 0.00127196 DUDX -10916 -291.353 888.59 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 1436.7431 1507.8774 2933.3428 158.2434 -38.1205 -1080.8223 0.0000 3785.2842 0.0000 8702.5480 0.0000 8702.5480 8702.5480 0.0000 LINE MINIMIZER BRACKET: DX 1.04785e-06 3.20113e-06 DU -0.000154497 0.00142646 DUDX -291.353 -0.35378 888.59 LINE MINIMIZER REDUCING GRADIENT FROM 132755 TO 132.755 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 1496.0428 1523.6748 3039.8526 170.6662 -38.2034 -1094.8536 0.0000 3788.8228 0.0000 8886.0021 0.0000 8886.0021 8886.0021 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00141165 DU 0 183.454 DUDX -132755 -132755 392073 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 1435.1150 1500.8673 2924.6170 157.6556 -38.1426 -1087.4381 0.0000 3786.1734 0.0000 8678.8476 0.0000 8678.8476 8678.8476 0.0000 LINE MINIMIZER BRACKET: DX 0.000356671 0.00105498 DU -23.7005 207.155 DUDX -132755 -41.8553 392073 LINE MINIMIZER REDUCING GRADIENT FROM 100805 TO 100.805 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 1520.5505 1495.6390 3059.9638 166.3824 -38.3463 -1137.7154 0.0000 3789.6868 0.0000 8856.1607 0.0000 8856.1607 8856.1607 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170209 DU 0 177.313 DUDX -100805 -100805 307083 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 1442.9402 1489.9529 2923.7821 155.9034 -38.1937 -1103.5301 0.0000 3787.0326 0.0000 8657.8874 0.0000 8657.8874 8657.8874 0.0000 LINE MINIMIZER BRACKET: DX 0.000418528 0.00128356 DU -20.9602 198.273 DUDX -100805 591.77 307083 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 1441.7709 1490.7620 2922.8524 155.9641 -38.1886 -1102.0330 0.0000 3786.9465 0.0000 8658.0744 0.0000 8658.0744 8658.0744 0.0000 LINE MINIMIZER BRACKET: DX 4.18528e-05 0.00128356 DU -0.186975 198.273 DUDX -9528.18 591.77 307083 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 1442.8194 1490.0310 2923.6790 155.9084 -38.1932 -1103.3815 0.0000 3787.0240 0.0000 8657.8870 0.0000 8657.8870 8657.8870 0.0000 LINE MINIMIZER BRACKET: DX 3.76675e-05 4.18528e-06 DU -0.187331 0.000356777 DUDX -9528.18 -419.907 591.77 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 113461 TO 113.461 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 1417.8400 1510.8447 3433.0802 215.4240 -38.1656 -1004.7496 0.0000 3787.2586 0.0000 9321.5323 0.0000 9321.5323 9321.5323 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00172048 DU 0 663.645 DUDX -113461 -113461 872875 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 1430.6121 1488.0096 2918.0620 157.3884 -38.1899 -1095.9916 0.0000 3787.0501 0.0000 8646.9406 0.0000 8646.9406 8646.9406 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.73697 LDB: ============== END OF LOAD BALANCING =============== 2.73701 LDB: =============== DONE WITH MIGRATION ================ 2.7372 LINE MINIMIZER BRACKET: DX 0.000195522 0.00152495 DU -10.9464 674.592 DUDX -113461 1578.95 872875 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 0.0256885 s/step 0.29732 days/ns 81.0469 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 1431.7255 1488.1614 2917.8681 157.1789 -38.1902 -1096.7689 0.0000 3787.0475 0.0000 8647.0224 0.0000 8647.0224 8647.0224 0.0000 LINE MINIMIZER BRACKET: DX 1.95522e-05 0.00152495 DU -0.0817614 674.592 DUDX -9940.31 1578.95 872875 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 1430.7633 1488.0297 2918.0255 157.3588 -38.1899 -1096.0986 0.0000 3787.0497 0.0000 8646.9385 0.0000 8646.9385 8646.9385 0.0000 LINE MINIMIZER BRACKET: DX 1.68727e-05 2.67956e-06 DU -0.0838622 0.00210074 DUDX -9940.31 0.253641 1578.95 LINE MINIMIZER REDUCING GRADIENT FROM 48628.6 TO 48.6286 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 1839.0146 1591.9612 3410.4044 204.0584 -38.3711 -1091.3085 0.0000 3788.0906 0.0000 9703.8495 0.0000 9703.8495 9703.8495 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00484625 DU 0 1056.91 DUDX -48628.6 -48628.6 482271 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 1429.2995 1481.5872 2918.7393 156.6715 -38.2080 -1098.8650 0.0000 3787.1518 0.0000 8636.3763 0.0000 8636.3763 8636.3763 0.0000 LINE MINIMIZER BRACKET: DX 0.000484625 0.00436162 DU -10.5622 1067.47 DUDX -48628.6 5052.68 482271 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 1429.0233 1482.0634 2918.1733 156.6867 -38.2062 -1098.6205 0.0000 3787.1416 0.0000 8636.2616 0.0000 8636.2616 8636.2616 0.0000 LINE MINIMIZER BRACKET: DX 0.000436162 4.84625e-05 DU -10.677 0.114756 DUDX -48628.6 -317.044 5052.68 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 1429.0467 1482.0141 2918.2249 156.6846 -38.2063 -1098.6452 0.0000 3787.1426 0.0000 8636.2613 0.0000 8636.2613 8636.2613 0.0000 LINE MINIMIZER BRACKET: DX 4.84625e-06 4.36162e-05 DU -0.000248159 0.115004 DUDX -317.044 219.959 5052.68 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 1429.0371 1482.0340 2918.2038 156.6855 -38.2063 -1098.6352 0.0000 3787.1422 0.0000 8636.2611 0.0000 8636.2611 8636.2611 0.0000 LINE MINIMIZER BRACKET: DX 2.8807e-06 1.96555e-06 DU -0.000469471 0.000221312 DUDX -317.044 2.16177 219.959 LINE MINIMIZER REDUCING GRADIENT FROM 48401 TO 48.401 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 1709.9616 1567.0603 3264.8470 189.8653 -38.4520 -1141.3103 0.0000 3788.7099 0.0000 9340.6818 0.0000 9340.6818 9340.6818 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00409493 DU 0 704.421 DUDX -48401 -48401 387911 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 1437.6536 1475.6125 2915.9213 155.8527 -38.2329 -1108.5779 0.0000 3787.3119 0.0000 8625.5412 0.0000 8625.5412 8625.5412 0.0000 LINE MINIMIZER BRACKET: DX 0.000449585 0.00364534 DU -10.7199 715.141 DUDX -48401 695.304 387911 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 1436.5452 1476.0802 2915.6899 155.8861 -38.2302 -1107.6458 0.0000 3787.2949 0.0000 8625.6202 0.0000 8625.6202 8625.6202 0.0000 LINE MINIMIZER BRACKET: DX 4.49585e-05 0.00364534 DU -0.0789737 715.141 DUDX -4208.84 695.304 387911 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 1437.4931 1475.6765 2915.8823 155.8568 -38.2325 -1108.4466 0.0000 3787.3095 0.0000 8625.5390 0.0000 8625.5390 8625.5390 0.0000 LINE MINIMIZER BRACKET: DX 3.85839e-05 6.37464e-06 DU -0.081182 0.00220831 DUDX -4208.84 0.0391012 695.304 LINE MINIMIZER REDUCING GRADIENT FROM 50631.6 TO 50.6316 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 1503.6854 1581.2915 3300.4073 187.8533 -38.4225 -1020.0397 0.0000 3789.4202 0.0000 9304.1955 0.0000 9304.1955 9304.1955 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00374997 DU 0 678.657 DUDX -50631.6 -50631.6 409810 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 1427.1368 1471.4461 2915.0286 154.5224 -38.2530 -1102.1796 0.0000 3787.5377 0.0000 8615.2389 0.0000 8615.2389 8615.2389 0.0000 LINE MINIMIZER BRACKET: DX 0.000409888 0.00334008 DU -10.3001 688.957 DUDX -50631.6 378.208 409810 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 1427.9783 1471.6952 2914.6303 154.6025 -38.2509 -1102.8422 0.0000 3787.5148 0.0000 8615.3280 0.0000 8615.3280 8615.3280 0.0000 LINE MINIMIZER BRACKET: DX 4.09888e-05 0.00334008 DU -0.0890306 688.957 DUDX -4722.31 378.208 409810 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 1427.2190 1471.4692 2914.9839 154.5298 -38.2528 -1102.2462 0.0000 3787.5354 0.0000 8615.2384 0.0000 8615.2384 8615.2384 0.0000 LINE MINIMIZER BRACKET: DX 3.68899e-05 4.09888e-06 DU -0.0895453 0.000514663 DUDX -4722.31 -131.797 378.208 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 1427.1980 1471.4633 2914.9952 154.5279 -38.2528 -1102.2292 0.0000 3787.5360 0.0000 8615.2383 0.0000 8615.2383 8615.2383 0.0000 LINE MINIMIZER BRACKET: DX 1.04955e-06 3.04933e-06 DU -6.99257e-05 0.000584589 DUDX -131.797 -1.20575 378.208 LINE MINIMIZER REDUCING GRADIENT FROM 50290.6 TO 50.2906 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 1710.9631 1665.0520 3376.8603 203.4050 -38.4041 -1113.2490 0.0000 3790.7105 0.0000 9595.3377 0.0000 9595.3377 9595.3377 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00448577 DU 0 980.099 DUDX -50290.6 -50290.6 482875 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 1427.7609 1470.0155 2911.7951 154.0138 -38.2680 -1108.3106 0.0000 3787.8497 0.0000 8604.8564 0.0000 8604.8564 8604.8564 0.0000 LINE MINIMIZER BRACKET: DX 0.000448577 0.0040372 DU -10.382 990.481 DUDX -50290.6 4002.12 482875 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 1427.4262 1469.9525 2911.6083 154.0115 -38.2665 -1107.7516 0.0000 3787.8183 0.0000 8604.7986 0.0000 8604.7986 8604.7986 0.0000 LINE MINIMIZER BRACKET: DX 0.00040372 4.48577e-05 DU -10.4397 0.0577716 DUDX -50290.6 -1426.32 4002.12 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 1427.5082 1469.9646 2911.6465 154.0109 -38.2669 -1107.8996 0.0000 3787.8265 0.0000 8604.7902 0.0000 8604.7902 8604.7902 0.0000 LDB: ============= START OF LOAD BALANCING ============== 3.23693 LDB: ============== END OF LOAD BALANCING =============== 3.23696 LDB: =============== DONE WITH MIGRATION ================ 3.23711 LINE MINIMIZER BRACKET: DX 1.17864e-05 3.30713e-05 DU -0.00840095 0.0661725 DUDX -1426.32 0.0552929 4002.12 LINE MINIMIZER REDUCING GRADIENT FROM 46833.5 TO 46.8335 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 1674.0244 1575.4253 3261.8359 198.4264 -38.4150 -1201.0969 0.0000 3790.9806 0.0000 9261.1808 0.0000 9261.1808 9261.1808 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00396691 DU 0 656.391 DUDX -46833.5 -46833.5 376806 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 1437.0873 1466.6951 2909.0106 154.2659 -38.2835 -1122.3804 0.0000 3788.1712 0.0000 8594.5661 0.0000 8594.5661 8594.5661 0.0000 LINE MINIMIZER BRACKET: DX 0.00043755 0.00352936 DU -10.2241 666.615 DUDX -46833.5 114.977 376806 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 1435.9327 1466.8556 2908.8145 154.1888 -38.2818 -1120.9825 0.0000 3788.1366 0.0000 8594.6639 0.0000 8594.6639 8594.6639 0.0000 LINE MINIMIZER BRACKET: DX 4.3755e-05 0.00352936 DU -0.0977454 666.615 DUDX -4582.92 114.977 376806 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 1436.9698 1466.7094 2908.9864 154.2577 -38.2833 -1122.2411 0.0000 3788.1677 0.0000 8594.5666 0.0000 8594.5666 8594.5666 0.0000 LINE MINIMIZER BRACKET: DX 4.3755e-06 0.00352936 DU -0.000530984 666.615 DUDX -354.815 114.977 376806 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 1437.0586 1466.6985 2909.0046 154.2639 -38.2834 -1122.3465 0.0000 3788.1703 0.0000 8594.5660 0.0000 8594.5660 8594.5660 0.0000 LINE MINIMIZER BRACKET: DX 3.31114e-06 1.06436e-06 DU -0.000600764 6.97808e-05 DUDX -354.815 0.698063 114.977 LINE MINIMIZER REDUCING GRADIENT FROM 47451.4 TO 47.4514 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 1459.0953 1529.5437 3091.3625 177.9277 -38.4527 -1022.5937 0.0000 3791.1368 0.0000 8988.0196 0.0000 8988.0196 8988.0196 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00318855 DU 0 393.454 DUDX -47451.4 -47451.4 292785 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 1422.4784 1462.4409 2906.1523 154.5646 -38.3073 -1111.7918 0.0000 3788.5789 0.0000 8584.1160 0.0000 8584.1160 8584.1160 0.0000 LINE MINIMIZER BRACKET: DX 0.000442796 0.00274575 DU -10.4501 403.904 DUDX -47451.4 242.639 292785 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 1423.6807 1462.6784 2906.0207 154.4912 -38.3050 -1112.8932 0.0000 3788.5380 0.0000 8584.2108 0.0000 8584.2108 8584.2108 0.0000 LINE MINIMIZER BRACKET: DX 4.42796e-05 0.00274575 DU -0.0947803 403.904 DUDX -4524.02 242.639 292785 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 1422.5960 1462.4628 2906.1349 154.5568 -38.3071 -1111.9024 0.0000 3788.5748 0.0000 8584.1159 0.0000 8584.1159 8584.1159 0.0000 LINE MINIMIZER BRACKET: DX 3.98516e-05 4.42796e-06 DU -0.0948057 2.5381e-05 DUDX -4524.02 -233.99 242.639 LINE MINIMIZER REDUCING GRADIENT FROM 47703.1 TO 47.7031 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 1594.0662 1562.8377 3212.4758 181.6238 -38.3752 -1154.7298 0.0000 3792.0675 0.0000 9149.9660 0.0000 9149.9660 9149.9660 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00332673 DU 0 565.85 DUDX -47703.1 -47703.1 386232 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 1426.6889 1461.9221 2902.9597 153.5122 -38.3155 -1120.2676 0.0000 3788.9539 0.0000 8575.4537 0.0000 8575.4537 8575.4537 0.0000 LINE MINIMIZER BRACKET: DX 0.000364323 0.00296241 DU -8.66228 574.512 DUDX -47703.1 155.273 386232 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 1426.1173 1461.8485 2902.8693 153.5721 -38.3147 -1119.4734 0.0000 3788.9159 0.0000 8575.5352 0.0000 8575.5352 8575.5352 0.0000 LINE MINIMIZER BRACKET: DX 3.64323e-05 0.00296241 DU -0.081541 574.512 DUDX -4631.49 155.273 386232 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 1426.6301 1461.9135 2902.9466 153.5177 -38.3154 -1120.1886 0.0000 3788.9501 0.0000 8575.4540 0.0000 8575.4540 8575.4540 0.0000 LINE MINIMIZER BRACKET: DX 3.64323e-06 0.00296241 DU -0.000315599 574.512 DUDX -323.401 155.273 386232 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 1426.6700 1461.9193 2902.9554 153.5140 -38.3155 -1120.2423 0.0000 3788.9527 0.0000 8575.4536 0.0000 8575.4536 8575.4536 0.0000 LINE MINIMIZER BRACKET: DX 2.47395e-06 1.16928e-06 DU -0.000403064 8.7465e-05 DUDX -323.401 1.64491 155.273 LINE MINIMIZER REDUCING GRADIENT FROM 38657.5 TO 38.6575 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 1634.7241 1520.0983 3092.8675 172.9946 -38.2971 -1230.7032 0.0000 3792.5680 0.0000 8944.2523 0.0000 8944.2523 8944.2523 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00368556 DU 0 368.799 DUDX -38657.5 -38657.5 236973 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 1439.7995 1459.3097 2900.8913 153.2430 -38.3134 -1138.7619 0.0000 3789.4523 0.0000 8565.6205 0.0000 8565.6205 8565.6205 0.0000 LINE MINIMIZER BRACKET: DX 0.000513521 0.00317204 DU -9.8331 378.632 DUDX -38657.5 334.73 236973 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 1438.2561 1459.4148 2900.6754 153.2260 -38.3137 -1136.9578 0.0000 3789.4023 0.0000 8565.7032 0.0000 8565.7032 8565.7032 0.0000 LINE MINIMIZER BRACKET: DX 5.13521e-05 0.00317204 DU -0.082736 378.632 DUDX -3557.39 334.73 236973 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 1439.6429 1459.3187 2900.8655 153.2408 -38.3135 -1138.5819 0.0000 3789.4473 0.0000 8565.6198 0.0000 8565.6198 8565.6198 0.0000 LINE MINIMIZER BRACKET: DX 4.62169e-05 5.13521e-06 DU -0.083452 0.000716026 DUDX -3557.39 -54.4096 334.73 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 1439.6648 1459.3174 2900.8691 153.2411 -38.3135 -1138.6072 0.0000 3789.4480 0.0000 8565.6197 0.0000 8565.6197 8565.6197 0.0000 LINE MINIMIZER BRACKET: DX 7.20694e-07 4.41452e-06 DU -1.39188e-05 0.000729945 DUDX -54.4096 0.204617 334.73 LINE MINIMIZER REDUCING GRADIENT FROM 50407 TO 50.407 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 1412.8498 1487.1903 2972.0954 164.7414 -38.4055 -1044.9904 0.0000 3792.6167 0.0000 8746.0978 0.0000 8746.0978 8746.0978 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0022341 DU 0 180.478 DUDX -50407 -50407 212788 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 1422.3270 1456.5413 2895.4020 153.2472 -38.3318 -1124.4917 0.0000 3790.0530 0.0000 8554.7470 0.0000 8554.7470 8554.7470 0.0000 LINE MINIMIZER BRACKET: DX 0.000429203 0.0018049 DU -10.8727 191.351 DUDX -50407 -223.604 212788 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 1416.7613 1456.5297 2895.8340 153.5655 -38.3394 -1118.0434 0.0000 3790.3079 0.0000 8556.6158 0.0000 8556.6158 8556.6158 0.0000 LINE MINIMIZER BRACKET: DX 0.000429203 0.00018049 DU -10.8727 1.86871 DUDX -50407 -223.604 20935.9 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 1421.7244 1456.5094 2895.3725 153.2706 -38.3325 -1123.8607 0.0000 3790.0785 0.0000 8554.7621 0.0000 8554.7621 8554.7621 0.0000 LINE MINIMIZER BRACKET: DX 0.000429203 1.8049e-05 DU -10.8727 0.0150551 DUDX -50407 -223.604 1890.97 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 1422.2628 1456.5376 2895.3981 153.2496 -38.3318 -1124.4251 0.0000 3790.0557 0.0000 8554.7468 0.0000 8554.7468 8554.7468 0.0000 LINE MINIMIZER BRACKET: DX 1.90779e-06 1.61412e-05 DU -0.000207205 0.0152623 DUDX -223.604 -0.10728 1890.97 LINE MINIMIZER REDUCING GRADIENT FROM 44726.7 TO 44.7267 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 1510.5636 1494.3647 2999.5320 166.6059 -38.4784 -1180.8134 0.0000 3793.3495 0.0000 8745.1239 0.0000 8745.1239 8745.1239 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0023714 DU 0 190.377 DUDX -44726.7 -44726.7 203910 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 1428.1888 1456.4877 2892.4436 153.3102 -38.3586 -1137.3738 0.0000 3790.6413 0.0000 8545.3391 0.0000 8545.3391 8545.3391 0.0000 LINE MINIMIZER BRACKET: DX 0.000424234 0.00194716 DU -9.4077 199.785 DUDX -44726.7 340.812 203910 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 1427.4041 1456.3591 2892.3099 153.2583 -38.3560 -1136.1381 0.0000 3790.5827 0.0000 8545.4200 0.0000 8545.4200 8545.4200 0.0000 LINE MINIMIZER BRACKET: DX 4.24234e-05 0.00194716 DU -0.0809187 199.785 DUDX -4156.2 340.812 203910 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 1428.1084 1456.4735 2892.4260 153.3046 -38.3584 -1137.2509 0.0000 3790.6355 0.0000 8545.3386 0.0000 8545.3386 8545.3386 0.0000 LINE MINIMIZER BRACKET: DX 3.81811e-05 4.24234e-06 DU -0.0814071 0.000488336 DUDX -4156.2 -108.785 340.812 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 1428.1279 1456.4769 2892.4302 153.3059 -38.3584 -1137.2807 0.0000 3790.6369 0.0000 8545.3386 0.0000 8545.3386 8545.3386 0.0000 LINE MINIMIZER BRACKET: DX 1.03063e-06 3.21172e-06 DU -6.34661e-05 0.000551803 DUDX -108.785 0.44088 340.812 LINE MINIMIZER REDUCING GRADIENT FROM 47519.8 TO 47.5198 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 1524.9837 1491.3151 2956.3317 161.1024 -38.5535 -1199.5796 0.0000 3794.4030 0.0000 8690.0027 0.0000 8690.0027 8690.0027 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232808 DU 0 144.664 DUDX -47519.8 -47519.8 171205 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 1437.0926 1456.2986 2887.7802 152.7590 -38.4019 -1153.5833 0.0000 3791.4479 0.0000 8533.3930 0.0000 8533.3930 8533.3930 0.0000 LINE MINIMIZER BRACKET: DX 0.00050443 0.00182365 DU -11.9456 156.61 DUDX -47519.8 144.568 171205 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 1435.8989 1456.1244 2887.7806 152.7577 -38.3976 -1152.0249 0.0000 3791.3667 0.0000 8533.5058 0.0000 8533.5058 8533.5058 0.0000 LINE MINIMIZER BRACKET: DX 5.0443e-05 0.00182365 DU -0.112827 156.61 DUDX -4618.08 144.568 171205 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 1436.9702 1456.2793 2887.7756 152.7583 -38.4015 -1153.4282 0.0000 3791.4398 0.0000 8533.3935 0.0000 8533.3935 8533.3935 0.0000 LINE MINIMIZER BRACKET: DX 5.0443e-06 0.00182365 DU -0.000488981 156.61 DUDX -331.646 144.568 171205 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 1437.0559 1456.2928 2887.7787 152.7587 -38.4018 -1153.5369 0.0000 3791.4455 0.0000 8533.3929 0.0000 8533.3929 8533.3929 0.0000 LINE MINIMIZER BRACKET: DX 3.53451e-06 1.50979e-06 DU -0.000599823 0.000110842 DUDX -331.646 2.0356 144.568 LINE MINIMIZER REDUCING GRADIENT FROM 58179.7 TO 58.1797 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 1405.1293 1461.8135 2948.3979 160.1952 -38.5714 -1087.7103 0.0000 3795.0524 0.0000 8644.3066 0.0000 8644.3066 8644.3066 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170666 DU 0 110.914 DUDX -58179.7 -58179.7 188544 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 1421.4026 1451.4778 2884.0621 152.5189 -38.4430 -1141.6743 0.0000 3792.2926 0.0000 8521.6367 0.0000 8521.6367 8521.6367 0.0000 LINE MINIMIZER BRACKET: DX 0.000403078 0.00130358 DU -11.7562 122.67 DUDX -58179.7 -126.381 188544 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 1417.4090 1450.7294 2885.2622 152.7060 -38.4562 -1137.3718 0.0000 3792.5672 0.0000 8522.8459 0.0000 8522.8459 8522.8459 0.0000 LINE MINIMIZER BRACKET: DX 0.000403078 0.000130358 DU -11.7562 1.20918 DUDX -58179.7 -126.381 18680.5 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 1420.9797 1451.3851 2884.1294 152.5318 -38.4443 -1141.2545 0.0000 3792.3201 0.0000 8521.6473 0.0000 8521.6473 8521.6473 0.0000 LINE MINIMIZER BRACKET: DX 0.000403078 1.30358e-05 DU -11.7562 0.0106133 DUDX -58179.7 -126.381 1753.65 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 1421.3601 1451.4683 2884.0683 152.5201 -38.4432 -1141.6324 0.0000 3792.2954 0.0000 8521.6367 0.0000 8521.6367 8521.6367 0.0000 LINE MINIMIZER BRACKET: DX 1.30358e-06 1.17322e-05 DU -3.59191e-05 0.0106493 DUDX -126.381 61.6154 1753.65 LINE MINIMIZER REDUCING GRADIENT FROM 56953.6 TO 56.9536 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 1471.9607 1463.6823 2919.2364 158.0450 -38.5747 -1164.3275 0.0000 3795.7213 0.0000 8605.7436 0.0000 8605.7436 8605.7436 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157273 DU 0 84.1069 DUDX -56953.6 -56953.6 163809 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 1425.2496 1449.0114 2878.5576 152.4272 -38.4779 -1149.8540 0.0000 3793.1743 0.0000 8510.0882 0.0000 8510.0882 8510.0882 0.0000 LINE MINIMIZER BRACKET: DX 0.000405557 0.00116718 DU -11.5484 95.6554 DUDX -56953.6 11.4645 163809 LINE MINIMIZER REDUCING GRADIENT FROM 52453.7 TO 52.4537 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 1517.5751 1457.6339 2945.1147 156.7338 -38.5756 -1217.8911 0.0000 3796.9938 0.0000 8617.5846 0.0000 8617.5846 8617.5846 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00179395 DU 0 107.496 DUDX -52453.7 -52453.7 171173 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 1438.9148 1445.6922 2875.9666 151.4481 -38.5018 -1168.3870 0.0000 3794.0608 0.0000 8499.1937 0.0000 8499.1937 8499.1937 0.0000 LINE MINIMIZER BRACKET: DX 0.000418682 0.00137526 DU -10.8945 118.391 DUDX -52453.7 347.127 171173 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 1437.3319 1445.8784 2875.7246 151.4915 -38.4995 -1166.6096 0.0000 3793.9720 0.0000 8499.2893 0.0000 8499.2893 8499.2893 0.0000 LINE MINIMIZER BRACKET: DX 4.18682e-05 0.00137526 DU -0.0956261 118.391 DUDX -4915.57 347.127 171173 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 1438.7544 1445.7094 2875.9374 151.4519 -38.5016 -1168.2100 0.0000 3794.0519 0.0000 8499.1934 0.0000 8499.1934 8499.1934 0.0000 LINE MINIMIZER BRACKET: DX 3.76814e-05 4.18682e-06 DU -0.0959782 0.000352038 DUDX -4915.57 -178.975 347.127 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 1438.8089 1445.7035 2875.9472 151.4506 -38.5017 -1168.2703 0.0000 3794.0549 0.0000 8499.1932 0.0000 8499.1932 8499.1932 0.0000 LINE MINIMIZER BRACKET: DX 1.42428e-06 2.76254e-06 DU -0.000127042 0.00047908 DUDX -178.975 -0.000326189 347.127 LINE MINIMIZER REDUCING GRADIENT FROM 55621.3 TO 55.6213 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 1412.3591 1451.7706 2904.9317 158.6742 -38.5323 -1113.9115 0.0000 3798.1952 0.0000 8573.4871 0.0000 8573.4871 8573.4871 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017394 DU 0 74.2938 DUDX -55621.3 -55621.3 141225 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 1421.2592 1441.4646 2869.8428 151.9518 -38.5116 -1155.7336 0.0000 3795.2197 0.0000 8485.4930 0.0000 8485.4930 8485.4930 0.0000 LINE MINIMIZER BRACKET: DX 0.000491934 0.00124746 DU -13.7003 87.9941 DUDX -55621.3 -58.7892 141225 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 1418.0690 1441.1353 2870.0942 152.2728 -38.5140 -1152.2078 0.0000 3795.5159 0.0000 8486.3654 0.0000 8486.3654 8486.3654 0.0000 LINE MINIMIZER BRACKET: DX 0.000491934 0.000124746 DU -13.7003 0.872428 DUDX -55621.3 -58.7892 14046.7 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 1420.9173 1441.4181 2869.8352 151.9804 -38.5119 -1155.3874 0.0000 3795.2493 0.0000 8485.5010 0.0000 8485.5010 8485.5010 0.0000 LINE MINIMIZER BRACKET: DX 0.000491934 1.24746e-05 DU -13.7003 0.00806337 DUDX -55621.3 -58.7892 1351.58 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 1421.2248 1441.4598 2869.8418 151.9546 -38.5117 -1155.6990 0.0000 3795.2227 0.0000 8485.4930 0.0000 8485.4930 8485.4930 0.0000 LINE MINIMIZER BRACKET: DX 0.000491934 1.24746e-06 DU -13.7003 8.80035e-06 DUDX -55621.3 -58.7892 82.2462 LINE MINIMIZER REDUCING GRADIENT FROM 62598.8 TO 62.5988 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 1470.2469 1449.8497 2909.7252 150.9719 -38.6458 -1192.2271 0.0000 3799.1356 0.0000 8549.0563 0.0000 8549.0563 8549.0563 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139308 DU 0 63.5634 DUDX -62598.8 -62598.8 153607 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 1428.0228 1439.0859 2866.7772 150.0104 -38.5518 -1168.7878 0.0000 3796.3489 0.0000 8472.9055 0.0000 8472.9055 8472.9055 0.0000 LINE MINIMIZER BRACKET: DX 0.000402881 0.000990198 DU -12.5875 76.1508 DUDX -62598.8 87.034 153607 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 1427.0742 1439.1477 2866.5463 150.1442 -38.5479 -1167.5724 0.0000 3796.2361 0.0000 8473.0281 0.0000 8473.0281 8473.0281 0.0000 LINE MINIMIZER BRACKET: DX 4.02881e-05 0.000990198 DU -0.122622 76.1508 DUDX -6174.94 87.034 153607 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 1427.9252 1439.0904 2866.7487 150.0232 -38.5514 -1168.6672 0.0000 3796.3376 0.0000 8472.9064 0.0000 8472.9064 8472.9064 0.0000 LINE MINIMIZER BRACKET: DX 4.02881e-06 0.000990198 DU -0.000916098 76.1508 DUDX -539.1 87.034 153607 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 1428.0092 1439.0865 2866.7732 150.0122 -38.5518 -1168.7711 0.0000 3796.3473 0.0000 8472.9055 0.0000 8472.9055 8472.9055 0.0000 LINE MINIMIZER BRACKET: DX 3.47121e-06 5.57603e-07 DU -0.000947987 3.18886e-05 DUDX -539.1 0.375455 87.034 LINE MINIMIZER REDUCING GRADIENT FROM 49085.9 TO 49.0859 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 1469.9382 1447.6076 2888.8072 154.8762 -38.6968 -1207.5277 0.0000 3800.3725 0.0000 8515.3772 0.0000 8515.3772 8515.3772 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00172931 DU 0 42.4717 DUDX -49085.9 -49085.9 98578.4 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 1434.7377 1436.7253 2861.6091 150.2675 -38.6015 -1183.7089 0.0000 3797.6828 0.0000 8458.7121 0.0000 8458.7121 8458.7121 0.0000 LINE MINIMIZER BRACKET: DX 0.000576303 0.00115301 DU -14.1934 56.6651 DUDX -49085.9 -125.489 98578.4 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 1436.9486 1436.8770 2862.0675 150.4825 -38.6113 -1186.4510 0.0000 3797.9507 0.0000 8459.2640 0.0000 8459.2640 8459.2640 0.0000 LINE MINIMIZER BRACKET: DX 0.000576303 0.000115301 DU -14.1934 0.551927 DUDX -49085.9 -125.489 9700.9 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 1434.9458 1436.7311 2861.6325 150.2866 -38.6025 -1183.9867 0.0000 3797.7095 0.0000 8458.7163 0.0000 8458.7163 8458.7163 0.0000 LINE MINIMIZER BRACKET: DX 0.000576303 1.15301e-05 DU -14.1934 0.0041948 DUDX -49085.9 -125.489 856.719 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 1434.7643 1436.7259 2861.6118 150.2699 -38.6017 -1183.7445 0.0000 3797.6862 0.0000 8458.7120 0.0000 8458.7120 8458.7120 0.0000 LINE MINIMIZER BRACKET: DX 1.47852e-06 1.00515e-05 DU -9.81393e-05 0.00429294 DUDX -125.489 0.456589 856.719 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 74203.1 TO 74.2031 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 1379.8549 1431.4551 3437.3935 185.3991 -38.5738 -1022.3616 0.0000 3797.9477 0.0000 9171.1149 0.0000 9171.1149 9171.1149 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00202568 DU 0 712.403 DUDX -74203.1 -74203.1 766726 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 1422.3800 1432.8628 2861.6826 148.9693 -38.5988 -1172.4747 0.0000 3797.7117 0.0000 8452.5328 0.0000 8452.5328 8452.5328 0.0000 LINE MINIMIZER BRACKET: DX 0.000202568 0.00182311 DU -6.17918 718.582 DUDX -74203.1 13082.8 766726 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 1424.1414 1433.3958 2860.8116 149.0963 -38.5992 -1174.2204 0.0000 3797.7079 0.0000 8452.3335 0.0000 8452.3335 8452.3335 0.0000 LINE MINIMIZER BRACKET: DX 0.000172167 3.04007e-05 DU -6.37851 0.199334 DUDX -74203.1 28.6753 13082.8 LINE MINIMIZER REDUCING GRADIENT FROM 25266.3 TO 25.2663 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 1660.1624 1497.8087 3225.9134 196.2802 -38.6024 -1096.2231 0.0000 3798.6857 0.0000 9244.0249 0.0000 9244.0249 9244.0249 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00568302 DU 0 791.691 DUDX -25266.3 -25266.3 303939 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 1419.4639 1428.8276 2860.4229 149.5770 -38.5994 -1170.2320 0.0000 3797.8045 0.0000 8447.2644 0.0000 8447.2644 8447.2644 0.0000 LINE MINIMIZER BRACKET: DX 0.000568302 0.00511471 DU -5.06909 796.761 DUDX -25266.3 7456.68 303939 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 1419.9761 1429.6525 2859.7965 149.3843 -38.5994 -1171.2098 0.0000 3797.7825 0.0000 8446.7826 0.0000 8446.7826 8446.7826 0.0000 LINE MINIMIZER BRACKET: DX 0.000438919 0.000129383 DU -5.55084 0.481758 DUDX -25266.3 -8.54981 7456.68 LINE MINIMIZER REDUCING GRADIENT FROM 26466.7 TO 26.4667 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 1831.2431 1576.7442 3255.7452 184.6839 -38.7144 -1306.8562 0.0000 3799.7249 0.0000 9302.5707 0.0000 9302.5707 9302.5707 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00628034 DU 0 855.788 DUDX -26466.7 -26466.7 296661 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 1435.0311 1426.9140 2859.9330 148.2931 -38.6108 -1189.0267 0.0000 3797.9746 0.0000 8440.5083 0.0000 8440.5083 8440.5083 0.0000 LINE MINIMIZER BRACKET: DX 0.000628034 0.0056523 DU -6.27437 862.062 DUDX -26466.7 6465.96 296661 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 1431.6167 1427.1460 2859.2011 148.4262 -38.6086 -1185.6092 0.0000 3797.9368 0.0000 8440.1090 0.0000 8440.1090 8440.1090 0.0000 LINE MINIMIZER BRACKET: DX 0.000504652 0.000123381 DU -6.67366 0.399293 DUDX -26466.7 5.68397 6465.96 LINE MINIMIZER REDUCING GRADIENT FROM 30687.6 TO 30.6876 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 1459.5276 1569.8300 3243.5628 201.1183 -38.6510 -1018.1588 0.0000 3800.3365 0.0000 9217.5652 0.0000 9217.5652 9217.5652 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00512857 DU 0 777.456 DUDX -30687.6 -30687.6 334792 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 1417.9353 1424.2352 2857.9539 148.8452 -38.6130 -1174.8807 0.0000 3798.1742 0.0000 8433.6501 0.0000 8433.6501 8433.6501 0.0000 LINE MINIMIZER BRACKET: DX 0.000512857 0.00461571 DU -6.45887 783.915 DUDX -30687.6 5533.63 334792 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 1419.7883 1424.4329 2857.5661 148.7120 -38.6123 -1176.5910 0.0000 3798.1379 0.0000 8433.4338 0.0000 8433.4338 8433.4338 0.0000 LINE MINIMIZER BRACKET: DX 0.000434579 7.82776e-05 DU -6.67514 0.216271 DUDX -30687.6 -7.3444 5533.63 LINE MINIMIZER REDUCING GRADIENT FROM 30938.7 TO 30.9387 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 1623.8160 1586.6453 3283.9827 195.6866 -38.7069 -1174.6264 0.0000 3801.0948 0.0000 9277.8922 0.0000 9277.8922 9277.8922 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00516376 DU 0 844.458 DUDX -30938.7 -30938.7 353436 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 1418.4510 1422.1472 2858.1112 148.4784 -38.6221 -1179.2757 0.0000 3798.4306 0.0000 8427.7206 0.0000 8427.7206 8427.7206 0.0000 LINE MINIMIZER BRACKET: DX 0.000516376 0.00464739 DU -5.71328 850.172 DUDX -30938.7 8762.26 353436 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 1418.3329 1422.2992 2857.1450 148.4348 -38.6200 -1178.7382 0.0000 3798.3658 0.0000 8427.2197 0.0000 8427.2197 8427.2197 0.0000 LINE MINIMIZER BRACKET: DX 0.00040227 0.000114106 DU -6.21417 0.500888 DUDX -30938.7 14.4258 8762.26 LINE MINIMIZER REDUCING GRADIENT FROM 28467.9 TO 28.4679 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 1642.4488 1550.4902 3196.2929 191.2038 -38.6296 -1270.1029 0.0000 3801.0208 0.0000 9072.7240 0.0000 9072.7240 9072.7240 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00427285 DU 0 645.504 DUDX -28467.9 -28467.9 327843 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 1426.5002 1423.4988 2855.4357 148.8894 -38.6213 -1191.5317 0.0000 3798.6293 0.0000 8422.8003 0.0000 8422.8003 8422.8003 0.0000 LINE MINIMIZER BRACKET: DX 0.000427285 0.00384557 DU -4.41935 649.924 DUDX -28467.9 7782.42 327843 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 1424.4810 1423.0237 2855.1289 148.7200 -38.6211 -1188.8619 0.0000 3798.5727 0.0000 8422.4434 0.0000 8422.4434 8422.4434 0.0000 LINE MINIMIZER BRACKET: DX 0.000335554 9.17313e-05 DU -4.77631 0.356954 DUDX -28467.9 0.227448 7782.42 LINE MINIMIZER REDUCING GRADIENT FROM 20601.4 TO 20.6014 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 1599.8674 1570.4533 3284.4772 190.4649 -38.6883 -1060.1857 0.0000 3802.1864 0.0000 9348.5752 0.0000 9348.5752 9348.5752 0.0000 LDB: ============= START OF LOAD BALANCING ============== 5.28419 LDB: ============== END OF LOAD BALANCING =============== 5.28423 LDB: =============== DONE WITH MIGRATION ================ 5.28437 LINE MINIMIZER BRACKET: DX 0 0.00652159 DU 0 926.132 DUDX -20601.4 -20601.4 303849 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 0.0254555 s/step 0.294624 days/ns 81.1836 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 1415.8295 1420.8574 2855.6602 148.2789 -38.6281 -1181.3111 0.0000 3798.9308 0.0000 8419.6177 0.0000 8419.6177 8419.6177 0.0000 LINE MINIMIZER BRACKET: DX 0.000652159 0.00586943 DU -2.8257 928.958 DUDX -20601.4 11941.8 303849 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 1418.3283 1421.2164 2854.3551 148.3210 -38.6255 -1184.2053 0.0000 3798.7994 0.0000 8418.1894 0.0000 8418.1894 8418.1894 0.0000 LINE MINIMIZER BRACKET: DX 0.000412892 0.000239266 DU -4.254 1.4283 DUDX -20601.4 -1.89651 11941.8 LINE MINIMIZER REDUCING GRADIENT FROM 17103.4 TO 17.1034 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 1689.6215 1549.1375 3273.8709 190.4374 -38.4076 -1162.2124 0.0000 3802.7780 0.0000 9305.2253 0.0000 9305.2253 9305.2253 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00712103 DU 0 887.036 DUDX -17103.4 -17103.4 265123 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 1422.1243 1417.4790 2855.2009 147.8262 -38.6045 -1187.0746 0.0000 3799.1938 0.0000 8416.1451 0.0000 8416.1451 8416.1451 0.0000 LINE MINIMIZER BRACKET: DX 0.000712103 0.00640893 DU -2.04428 889.08 DUDX -17103.4 11360.4 265123 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 1419.9868 1418.5308 2853.7543 147.8969 -38.6129 -1186.0616 0.0000 3799.0363 0.0000 8414.5305 0.0000 8414.5305 8414.5305 0.0000 LINE MINIMIZER BRACKET: DX 0.000427876 0.000284227 DU -3.65889 1.61461 DUDX -17103.4 0.524386 11360.4 LINE MINIMIZER REDUCING GRADIENT FROM 15071.8 TO 15.0718 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 1629.3607 1516.4712 3205.1179 185.9103 -38.5745 -1225.2657 0.0000 3802.8520 0.0000 9075.8721 0.0000 9075.8721 9075.8721 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00657658 DU 0 661.342 DUDX -15071.8 -15071.8 214057 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 1425.4560 1417.3692 2854.2721 147.7101 -38.6098 -1193.2983 0.0000 3799.4147 0.0000 8412.3140 0.0000 8412.3140 8412.3140 0.0000 LINE MINIMIZER BRACKET: DX 0.000657658 0.00591892 DU -2.21648 663.558 DUDX -15071.8 8320.58 214057 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 1423.1171 1417.5038 2853.1903 147.6748 -38.6109 -1190.8152 0.0000 3799.2800 0.0000 8411.3398 0.0000 8411.3398 8411.3398 0.0000 LINE MINIMIZER BRACKET: DX 0.000423625 0.000234034 DU -3.19068 0.974206 DUDX -15071.8 3.53259 8320.58 LINE MINIMIZER REDUCING GRADIENT FROM 16618.5 TO 16.6185 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 1500.0877 1483.7251 3034.1396 164.5506 -38.7862 -1136.3957 0.0000 3802.9165 0.0000 8810.2376 0.0000 8810.2376 8810.2376 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00508725 DU 0 398.898 DUDX -16618.5 -16618.5 173983 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 1418.4587 1416.2532 2852.5994 147.0191 -38.6288 -1187.6524 0.0000 3799.6411 0.0000 8407.6903 0.0000 8407.6903 8407.6903 0.0000 LINE MINIMIZER BRACKET: DX 0.000508725 0.00457852 DU -3.64954 402.547 DUDX -16618.5 2278.77 173983 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 1418.8750 1416.3112 2852.4514 147.0707 -38.6267 -1188.0588 0.0000 3799.5976 0.0000 8407.6204 0.0000 8407.6204 8407.6204 0.0000 LINE MINIMIZER BRACKET: DX 0.000447405 6.13196e-05 DU -3.71935 0.0698096 DUDX -16618.5 -1.60997 2278.77 LINE MINIMIZER REDUCING GRADIENT FROM 14507.1 TO 14.5071 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 1553.2879 1464.3884 3007.2089 173.5684 -38.6690 -1219.3309 0.0000 3803.0149 0.0000 8743.4686 0.0000 8743.4686 8743.4686 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00501767 DU 0 335.848 DUDX -14507.1 -14507.1 147597 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 1423.5162 1414.7348 2851.0826 147.6347 -38.6314 -1193.8100 0.0000 3799.9372 0.0000 8404.4641 0.0000 8404.4641 8404.4641 0.0000 LINE MINIMIZER BRACKET: DX 0.000501767 0.0045159 DU -3.1563 339.004 DUDX -14507.1 1917.68 147597 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 1422.8732 1414.8459 2851.0475 147.5446 -38.6308 -1193.1700 0.0000 3799.8975 0.0000 8404.4079 0.0000 8404.4079 8404.4079 0.0000 LINE MINIMIZER BRACKET: DX 0.000443152 5.86151e-05 DU -3.21255 0.0562519 DUDX -14507.1 1.59848 1917.68 LINE MINIMIZER REDUCING GRADIENT FROM 14620.2 TO 14.6202 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 1472.1771 1460.2771 2969.1580 157.6019 -38.6286 -1173.9329 0.0000 3803.1760 0.0000 8649.8286 0.0000 8649.8286 8649.8286 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00440467 DU 0 245.421 DUDX -14620.2 -14620.2 126186 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 1420.5722 1414.3467 2850.2208 147.0721 -38.6309 -1192.7708 0.0000 3800.2362 0.0000 8401.0463 0.0000 8401.0463 8401.0463 0.0000 LINE MINIMIZER BRACKET: DX 0.000457767 0.00394691 DU -3.36158 248.782 DUDX -14620.2 -60.112 126186 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 1419.9670 1414.8891 2851.9395 146.9462 -38.6309 -1192.1349 0.0000 3800.5287 0.0000 8403.5047 0.0000 8403.5047 8403.5047 0.0000 LINE MINIMIZER BRACKET: DX 0.000457767 0.000394691 DU -3.36158 2.45841 DUDX -14620.2 -60.112 12521.3 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 1420.4542 1414.3604 2850.2912 147.0478 -38.6309 -1192.7194 0.0000 3800.2655 0.0000 8401.0687 0.0000 8401.0687 8401.0687 0.0000 LINE MINIMIZER BRACKET: DX 0.000457767 3.94691e-05 DU -3.36158 0.0224279 DUDX -14620.2 -60.112 1196.98 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 1420.5598 1414.3477 2850.2268 147.0696 -38.6309 -1192.7658 0.0000 3800.2392 0.0000 8401.0463 0.0000 8401.0463 8401.0463 0.0000 LINE MINIMIZER BRACKET: DX 0.000457767 3.94691e-06 DU -3.36158 1.57058e-05 DUDX -14620.2 -60.112 65.5858 LINE MINIMIZER REDUCING GRADIENT FROM 17031.9 TO 17.0319 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 1458.5747 1455.2177 2953.2097 155.2825 -38.5940 -1178.6430 0.0000 3803.4649 0.0000 8608.5124 0.0000 8608.5124 8608.5124 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00343352 DU 0 207.466 DUDX -17031.9 -17031.9 137361 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 1418.7467 1414.2888 2849.4290 146.6242 -38.6274 -1193.2005 0.0000 3800.5920 0.0000 8397.8528 0.0000 8397.8528 8397.8528 0.0000 LINE MINIMIZER BRACKET: DX 0.000377503 0.00305602 DU -3.19357 210.66 DUDX -17031.9 106.1 137361 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 1418.8615 1414.2441 2849.3726 146.6536 -38.6278 -1193.1797 0.0000 3800.5567 0.0000 8397.8811 0.0000 8397.8811 8397.8811 0.0000 LINE MINIMIZER BRACKET: DX 3.77503e-05 0.00305602 DU -0.0282983 210.66 DUDX -1605.84 106.1 137361 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 1418.7575 1414.2839 2849.4220 146.6270 -38.6274 -1193.1986 0.0000 3800.5884 0.0000 8397.8527 0.0000 8397.8527 8397.8527 0.0000 LINE MINIMIZER BRACKET: DX 3.39752e-05 3.77503e-06 DU -0.0283801 8.17626e-05 DUDX -1605.84 -65.0743 106.1 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 1418.7534 1414.2857 2849.4246 146.6259 -38.6274 -1193.1993 0.0000 3800.5898 0.0000 8397.8526 0.0000 8397.8526 8397.8526 0.0000 LINE MINIMIZER BRACKET: DX 1.41617e-06 2.35886e-06 DU -4.68875e-05 0.00012865 DUDX -65.0743 -0.859261 106.1 LINE MINIMIZER REDUCING GRADIENT FROM 14952 TO 14.952 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 1493.8286 1445.6037 2947.0417 157.6734 -38.6192 -1222.1169 0.0000 3803.7886 0.0000 8587.1999 0.0000 8587.1999 8587.1999 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00356302 DU 0 189.347 DUDX -14952 -14952 120907 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 1421.5158 1413.8958 2848.2357 146.5470 -38.6269 -1197.5664 0.0000 3800.9391 0.0000 8394.9400 0.0000 8394.9400 8394.9400 0.0000 LINE MINIMIZER BRACKET: DX 0.000391179 0.00317184 DU -2.91258 192.26 DUDX -14952 57.2382 120907 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 1421.1788 1413.8923 2848.2218 146.5405 -38.6270 -1197.1434 0.0000 3800.9041 0.0000 8394.9671 0.0000 8394.9671 8394.9671 0.0000 LINE MINIMIZER BRACKET: DX 3.91179e-05 0.00317184 DU -0.0270995 192.26 DUDX -1442.76 57.2382 120907 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 1421.4815 1413.8950 2848.2330 146.5462 -38.6269 -1197.5242 0.0000 3800.9356 0.0000 8394.9401 0.0000 8394.9401 8394.9401 0.0000 LINE MINIMIZER BRACKET: DX 3.91179e-06 0.00317184 DU -7.65258e-05 192.26 DUDX -92.7531 57.2382 120907 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 1421.5030 1413.8955 2848.2347 146.5467 -38.6269 -1197.5507 0.0000 3800.9378 0.0000 8394.9400 0.0000 8394.9400 8394.9400 0.0000 LINE MINIMIZER BRACKET: DX 2.4541e-06 1.45769e-06 DU -0.000120288 4.37625e-05 DUDX -92.7531 1.34576 57.2382 LINE MINIMIZER REDUCING GRADIENT FROM 14342.9 TO 14.3429 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 1451.6945 1436.1352 2899.9629 159.1847 -38.6987 -1193.6457 0.0000 3804.0826 0.0000 8518.7154 0.0000 8518.7154 8518.7154 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00337665 DU 0 123.775 DUDX -14342.9 -14342.9 87646.2 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 1420.3215 1413.1600 2846.0726 147.1670 -38.6377 -1197.9271 0.0000 3801.3778 0.0000 8391.5340 0.0000 8391.5340 8391.5340 0.0000 LINE MINIMIZER BRACKET: DX 0.000474821 0.00290183 DU -3.40597 127.181 DUDX -14342.9 -3.02665 87646.2 LINE MINIMIZER REDUCING GRADIENT FROM 14637.2 TO 14.6372 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 1424.7666 1433.0938 2899.3274 155.0352 -38.6690 -1182.3530 0.0000 3804.4865 0.0000 8495.6876 0.0000 8495.6876 8495.6876 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00303672 DU 0 104.154 DUDX -14637.2 -14637.2 83179.7 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 1416.4779 1412.9176 2845.0269 147.2912 -38.6429 -1196.7014 0.0000 3801.8406 0.0000 8388.2099 0.0000 8388.2099 8388.2099 0.0000 LINE MINIMIZER BRACKET: DX 0.000454163 0.00258256 DU -3.32413 107.478 DUDX -14637.2 0.473466 83179.7 LINE MINIMIZER REDUCING GRADIENT FROM 15979.7 TO 15.9797 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 1482.6177 1437.8943 2886.6246 151.5716 -38.6847 -1238.9264 0.0000 3804.9200 0.0000 8486.0170 0.0000 8486.0170 8486.0170 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00259054 DU 0 97.8071 DUDX -15979.7 -15979.7 91487.8 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 1421.1540 1414.1339 2842.9685 147.0774 -38.6496 -1203.8491 0.0000 3802.2963 0.0000 8385.1314 0.0000 8385.1314 8385.1314 0.0000 LINE MINIMIZER BRACKET: DX 0.000385186 0.00220535 DU -3.07848 100.886 DUDX -15979.7 -4.07832 91487.8 LINE MINIMIZER REDUCING GRADIENT FROM 14905.6 TO 14.9056 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 1443.1524 1422.1510 2884.8814 148.5329 -38.7055 -1212.7287 0.0000 3805.3735 0.0000 8452.6571 0.0000 8452.6571 8452.6571 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00259621 DU 0 67.5257 DUDX -14905.6 -14905.6 66960.6 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 1421.6420 1413.6633 2842.2806 146.4182 -38.6604 -1206.5940 0.0000 3802.8545 0.0000 8381.6043 0.0000 8381.6043 8381.6043 0.0000 LINE MINIMIZER BRACKET: DX 0.000472909 0.0021233 DU -3.52713 71.0528 DUDX -14905.6 -10.1397 66960.6 LINE MINIMIZER REDUCING GRADIENT FROM 22678.1 TO 22.6781 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 1404.6949 1419.6546 2841.7014 149.2406 -38.7238 -1193.0140 0.0000 3805.9292 0.0000 8389.4829 0.0000 8389.4829 8389.4829 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166166 DU 0 7.87856 DUDX -22678.1 -22678.1 32342.3 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 1411.7434 1414.1328 2837.4021 147.0425 -38.6876 -1201.9698 0.0000 3804.1223 0.0000 8373.7858 0.0000 8373.7858 8373.7858 0.0000 LINE MINIMIZER BRACKET: DX 0.000687165 0.000974499 DU -7.81854 15.6971 DUDX -22678.1 -54.0473 32342.3 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 1410.6676 1414.4286 2837.2393 147.1930 -38.6914 -1201.2023 0.0000 3804.3026 0.0000 8373.9374 0.0000 8373.9374 8373.9374 0.0000 LINE MINIMIZER BRACKET: DX 0.000687165 9.74499e-05 DU -7.81854 0.151649 DUDX -22678.1 -54.0473 3167.05 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 1411.6322 1414.1598 2837.3799 147.0568 -38.6880 -1201.8943 0.0000 3804.1404 0.0000 8373.7868 0.0000 8373.7868 8373.7868 0.0000 LINE MINIMIZER BRACKET: DX 0.000687165 9.74499e-06 DU -7.81854 0.00103636 DUDX -22678.1 -54.0473 267.9 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 1411.7246 1414.1373 2837.3983 147.0449 -38.6877 -1201.9571 0.0000 3804.1254 0.0000 8373.7857 0.0000 8373.7857 8373.7857 0.0000 LINE MINIMIZER BRACKET: DX 1.64186e-06 8.10314e-06 DU -5.48259e-05 0.00109118 DUDX -54.0473 0.192506 267.9 LINE MINIMIZER REDUCING GRADIENT FROM 45385.4 TO 45.3854 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 1464.3764 1413.3769 2858.1197 146.9422 -38.7398 -1254.2157 0.0000 3807.2270 0.0000 8397.0869 0.0000 8397.0869 8397.0869 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108317 DU 0 23.3012 DUDX -45385.4 -45385.4 88006.9 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 1426.9796 1412.2425 2834.9111 146.0983 -38.7065 -1221.2272 0.0000 3805.1742 0.0000 8365.4720 0.0000 8365.4720 8365.4720 0.0000 LINE MINIMIZER BRACKET: DX 0.000367429 0.000715741 DU -8.31368 31.6149 DUDX -45385.4 111.309 88006.9 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 1425.3345 1412.3566 2834.7187 146.1509 -38.7046 -1219.3737 0.0000 3805.0692 0.0000 8365.5514 0.0000 8365.5514 8365.5514 0.0000 LINE MINIMIZER BRACKET: DX 3.67429e-05 0.000715741 DU -0.0793534 31.6149 DUDX -4431.42 111.309 88006.9 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 1426.8139 1412.2532 2834.8874 146.1031 -38.7063 -1221.0426 0.0000 3805.1637 0.0000 8365.4724 0.0000 8365.4724 8365.4724 0.0000 LINE MINIMIZER BRACKET: DX 3.67429e-06 0.000715741 DU -0.00042436 31.6149 DUDX -342.863 111.309 88006.9 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 1426.9389 1412.2451 2834.9052 146.0995 -38.7064 -1221.1819 0.0000 3805.1716 0.0000 8365.4720 0.0000 8365.4720 8365.4720 0.0000 LINE MINIMIZER BRACKET: DX 2.77267e-06 9.01625e-07 DU -0.000479863 5.55033e-05 DUDX -342.863 -0.136658 111.309 LINE MINIMIZER REDUCING GRADIENT FROM 37033.3 TO 37.0333 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 1430.4274 1404.7732 2848.3466 148.6900 -38.7557 -1214.4480 0.0000 3808.2881 0.0000 8387.3216 0.0000 8387.3216 8387.3216 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012969 DU 0 21.8497 DUDX -37033.3 -37033.3 70848.9 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 1424.6436 1408.0855 2831.0609 146.1526 -38.7245 -1220.2502 0.0000 3806.2392 0.0000 8357.2072 0.0000 8357.2072 8357.2072 0.0000 LINE MINIMIZER BRACKET: DX 0.000445691 0.000851209 DU -8.26477 30.1144 DUDX -37033.3 -39.0882 70848.9 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 1424.6210 1407.4802 2831.3363 146.2626 -38.7278 -1219.9109 0.0000 3806.4436 0.0000 8357.5050 0.0000 8357.5050 8357.5050 0.0000 LINE MINIMIZER BRACKET: DX 0.000445691 8.51209e-05 DU -8.26477 0.297781 DUDX -37033.3 -39.0882 7035.96 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 1424.6354 1408.0222 2831.0739 146.1621 -38.7248 -1220.2186 0.0000 3806.2597 0.0000 8357.2099 0.0000 8357.2099 8357.2099 0.0000 LINE MINIMIZER BRACKET: DX 0.000445691 8.51209e-06 DU -8.26477 0.00267024 DUDX -37033.3 -39.0882 668.287 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 1424.6427 1408.0791 2831.0621 146.1535 -38.7245 -1220.2470 0.0000 3806.2413 0.0000 8357.2072 0.0000 8357.2072 8357.2072 0.0000 LINE MINIMIZER BRACKET: DX 8.51209e-07 7.66088e-06 DU -1.07983e-05 0.00268104 DUDX -39.0882 31.6479 668.287 LINE MINIMIZER REDUCING GRADIENT FROM 41401.1 TO 41.4011 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 1410.5538 1399.6266 2840.8955 146.5628 -38.7774 -1205.1129 0.0000 3809.3650 0.0000 8363.1134 0.0000 8363.1134 8363.1134 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011372 DU 0 5.9062 DUDX -41401.1 -41401.1 52012.2 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 1415.9182 1402.7474 2828.6360 145.5991 -38.7492 -1215.0535 0.0000 3807.6255 0.0000 8346.7234 0.0000 8346.7234 8346.7234 0.0000 LINE MINIMIZER BRACKET: DX 0.000505224 0.000631981 DU -10.4837 16.3899 DUDX -41401.1 -64.2937 52012.2 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 1415.1037 1402.2576 2829.0966 145.6125 -38.7521 -1214.2340 0.0000 3807.7990 0.0000 8346.8833 0.0000 8346.8833 8346.8833 0.0000 LINE MINIMIZER BRACKET: DX 0.000505224 6.31981e-05 DU -10.4837 0.159817 DUDX -41401.1 -64.2937 5122.91 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 1415.8339 1402.6967 2828.6744 145.5996 -38.7495 -1214.9733 0.0000 3807.6428 0.0000 8346.7247 0.0000 8346.7247 8346.7247 0.0000 LINE MINIMIZER BRACKET: DX 0.000505224 6.31981e-06 DU -10.4837 0.00122574 DUDX -41401.1 -64.2937 454.247 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 1415.9076 1402.7411 2828.6406 145.5991 -38.7492 -1215.0435 0.0000 3807.6277 0.0000 8346.7234 0.0000 8346.7234 8346.7234 0.0000 LINE MINIMIZER BRACKET: DX 7.86698e-07 5.53311e-06 DU -2.46533e-05 0.0012504 DUDX -64.2937 0.252846 454.247 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 55417.2 TO 55.4172 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 1517.3097 1429.0059 3053.4171 162.8427 -38.7471 -1268.1252 0.0000 3807.6676 0.0000 8663.3706 0.0000 8663.3706 8663.3706 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00155032 DU 0 316.647 DUDX -55417.2 -55417.2 455496 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 1422.2848 1404.0518 2825.9649 145.3632 -38.7489 -1224.3013 0.0000 3807.6316 0.0000 8342.2462 0.0000 8342.2462 8342.2462 0.0000 LINE MINIMIZER BRACKET: DX 0.000165433 0.00138488 DU -4.47724 321.124 DUDX -55417.2 1242.29 455496 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 1421.5992 1403.9049 2825.9409 145.3642 -38.7489 -1223.4190 0.0000 3807.6312 0.0000 8342.2724 0.0000 8342.2724 8342.2724 0.0000 LINE MINIMIZER BRACKET: DX 1.65433e-05 0.00138488 DU -0.0261963 321.124 DUDX -4410.28 1242.29 455496 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 1422.1332 1404.0192 2825.9541 145.3630 -38.7489 -1224.1082 0.0000 3807.6315 0.0000 8342.2439 0.0000 8342.2439 8342.2439 0.0000 LINE MINIMIZER BRACKET: DX 1.29069e-05 3.63645e-06 DU -0.0284602 0.00226392 DUDX -4410.28 0.0483238 1242.29 LINE MINIMIZER REDUCING GRADIENT FROM 14943.8 TO 14.9438 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 1822.4391 1519.1141 3126.7291 177.1550 -38.7426 -1267.0968 0.0000 3807.9312 0.0000 9147.5291 0.0000 9147.5291 9147.5291 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00679508 DU 0 805.285 DUDX -14943.8 -14943.8 250674 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 1426.0657 1404.6791 2828.1304 145.4082 -38.7479 -1231.9724 0.0000 3807.6604 0.0000 8341.2234 0.0000 8341.2234 8341.2234 0.0000 LINE MINIMIZER BRACKET: DX 0.000679508 0.00611557 DU -1.02053 806.306 DUDX -14943.8 11930.8 250674 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 1423.3285 1404.0885 2826.3889 145.3029 -38.7483 -1228.5854 0.0000 3807.6475 0.0000 8339.4225 0.0000 8339.4225 8339.4225 0.0000 LINE MINIMIZER BRACKET: DX 0.000377741 0.000301767 DU -2.82137 1.80083 DUDX -14943.8 2.71191 11930.8 LINE MINIMIZER REDUCING GRADIENT FROM 10605.8 TO 10.6058 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 1382.5748 1476.2569 3067.1074 172.8449 -38.8422 -1004.0072 0.0000 3808.1823 0.0000 8864.1169 0.0000 8864.1169 8864.1169 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0067174 DU 0 524.694 DUDX -10605.8 -10605.8 168799 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 1405.9412 1403.4736 2826.0462 145.5853 -38.7575 -1211.8444 0.0000 3807.7001 0.0000 8338.1444 0.0000 8338.1444 8338.1444 0.0000 LINE MINIMIZER BRACKET: DX 0.00067174 0.00604566 DU -1.27816 525.973 DUDX -10605.8 6818.66 168799 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 1412.3867 1403.5067 2825.5352 145.4086 -38.7539 -1218.5126 0.0000 3807.6795 0.0000 8337.2503 0.0000 8337.2503 8337.2503 0.0000 LINE MINIMIZER BRACKET: DX 0.000409147 0.000262593 DU -2.17229 0.894127 DUDX -10605.8 -5.93851 6818.66 LINE MINIMIZER REDUCING GRADIENT FROM 10793.3 TO 10.7933 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 1947.4309 1691.5046 3369.1259 196.9173 -38.7967 -1334.8273 0.0000 3809.3505 0.0000 9640.7053 0.0000 9640.7053 9640.7053 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0118002 DU 0 1303.46 DUDX -10793.3 -10793.3 229747 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 1428.2391 1401.6546 2829.6228 144.5253 -38.7572 -1234.1425 0.0000 3807.8425 0.0000 8338.9846 0.0000 8338.9846 8338.9846 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118002 DU 0 1.73433 DUDX -10793.3 -10793.3 13726.3 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 1418.3302 1401.8534 2825.9207 144.8540 -38.7553 -1225.5056 0.0000 3807.7512 0.0000 8334.4485 0.0000 8334.4485 8334.4485 0.0000 LINE MINIMIZER BRACKET: DX 0.000519297 0.000660724 DU -2.80171 4.53605 DUDX -10793.3 1.83428 13726.3 LINE MINIMIZER REDUCING GRADIENT FROM 11112.4 TO 11.1124 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 1602.7629 1503.3140 3225.7989 187.9217 -38.7957 -1217.9233 0.0000 3809.2514 0.0000 9072.3299 0.0000 9072.3299 9072.3299 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00713072 DU 0 737.881 DUDX -11112.4 -11112.4 215066 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 1421.2226 1400.1539 2827.2015 145.1479 -38.7593 -1228.0502 0.0000 3807.8994 0.0000 8334.8157 0.0000 8334.8157 8334.8157 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000713072 DU 0 0.367131 DUDX -11112.4 -11112.4 12130.8 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 1419.2811 1400.7140 2825.4301 144.8818 -38.7573 -1226.8155 0.0000 3807.8219 0.0000 8332.5562 0.0000 8332.5562 8332.5562 0.0000 LINE MINIMIZER BRACKET: DX 0.000340749 0.000372324 DU -1.89233 2.25946 DUDX -11112.4 3.08947 12130.8 LINE MINIMIZER REDUCING GRADIENT FROM 8628.21 TO 8.62821 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 1507.8156 1513.5504 3230.4476 202.4904 -38.7168 -1058.6662 0.0000 3810.0131 0.0000 9166.9340 0.0000 9166.9340 9166.9340 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0094366 DU 0 834.378 DUDX -8628.21 -8628.21 184448 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 1407.9471 1398.9938 2826.2940 146.1642 -38.7536 -1215.0810 0.0000 3808.0384 0.0000 8333.6029 0.0000 8333.6029 8333.6029 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00094366 DU 0 1.04671 DUDX -8628.21 -8628.21 10849.6 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 1413.7065 1399.5959 2824.6978 145.3273 -38.7556 -1221.7374 0.0000 3807.9178 0.0000 8330.7523 0.0000 8330.7523 8330.7523 0.0000 LINE MINIMIZER BRACKET: DX 0.000418083 0.000525577 DU -1.80396 2.85068 DUDX -8628.21 -0.983244 10849.6 LINE MINIMIZER REDUCING GRADIENT FROM 9612 TO 9.612 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 1680.4784 1527.1005 3128.3554 170.7015 -38.7253 -1268.7497 0.0000 3810.5220 0.0000 9009.6829 0.0000 9009.6829 9009.6829 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00834313 DU 0 678.931 DUDX -9612 -9612 171262 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 1421.3672 1399.8441 2825.3090 144.7109 -38.7535 -1230.2918 0.0000 3808.1754 0.0000 8330.3614 0.0000 8330.3614 8330.3614 0.0000 LINE MINIMIZER BRACKET: DX 0.000834313 0.00750882 DU -0.390875 679.321 DUDX -9612 8672.46 171262 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 1417.2067 1399.3800 2824.1949 144.9153 -38.7545 -1226.3505 0.0000 3808.0531 0.0000 8328.6450 0.0000 8328.6450 8328.6450 0.0000 LINE MINIMIZER BRACKET: DX 0.000438537 0.000395776 DU -2.10728 1.7164 DUDX -9612 0.664727 8672.46 LINE MINIMIZER REDUCING GRADIENT FROM 9431.56 TO 9.43156 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 1546.8780 1515.4869 3117.4892 162.4953 -38.7314 -1193.4507 0.0000 3810.8993 0.0000 8921.0666 0.0000 8921.0666 8921.0666 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00782605 DU 0 592.422 DUDX -9431.56 -9431.56 160245 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 1417.3166 1400.0651 2825.3098 143.3463 -38.7534 -1227.6621 0.0000 3808.3350 0.0000 8327.9574 0.0000 8327.9574 8327.9574 0.0000 LINE MINIMIZER BRACKET: DX 0.000782605 0.00704345 DU -0.687584 593.109 DUDX -9431.56 7672.81 160245 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 1416.9152 1399.4577 2824.0227 143.9586 -38.7539 -1227.1985 0.0000 3808.2085 0.0000 8326.6103 0.0000 8326.6103 8326.6103 0.0000 LINE MINIMIZER BRACKET: DX 0.000431506 0.000351099 DU -2.03468 1.3471 DUDX -9431.56 0.472835 7672.81 LINE MINIMIZER REDUCING GRADIENT FROM 9672.96 TO 9.67296 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 1527.1814 1494.5802 3118.2710 175.1277 -38.8171 -1174.5005 0.0000 3811.3041 0.0000 8913.1468 0.0000 8913.1468 8913.1468 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00725233 DU 0 586.537 DUDX -9672.96 -9672.96 170369 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 1413.5322 1398.8651 2824.7151 144.0563 -38.7615 -1224.7190 0.0000 3808.5150 0.0000 8326.2031 0.0000 8326.2031 8326.2031 0.0000 LINE MINIMIZER BRACKET: DX 0.000725233 0.00652709 DU -0.407237 586.944 DUDX -9672.96 8548.57 170369 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 1414.7229 1398.8641 2823.5804 143.9257 -38.7580 -1225.9577 0.0000 3808.3711 0.0000 8324.7485 0.0000 8324.7485 8324.7485 0.0000 LINE MINIMIZER BRACKET: DX 0.000384967 0.000340265 DU -1.86176 1.45452 DUDX -9672.96 0.345898 8548.57 LINE MINIMIZER REDUCING GRADIENT FROM 8532.91 TO 8.53291 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 1574.2673 1470.4256 3046.5657 171.3223 -38.8950 -1233.9191 0.0000 3811.4832 0.0000 8801.2499 0.0000 8801.2499 8801.2499 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00720435 DU 0 476.501 DUDX -8532.91 -8532.91 140239 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 1418.7193 1398.1073 2822.9166 144.1926 -38.7730 -1229.8372 0.0000 3808.6795 0.0000 8324.0052 0.0000 8324.0052 8324.0052 0.0000 LINE MINIMIZER BRACKET: DX 0.000720435 0.00648391 DU -0.743294 477.245 DUDX -8532.91 6467.58 140239 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 1416.6707 1398.2180 2822.5729 144.0097 -38.7666 -1228.2508 0.0000 3808.5464 0.0000 8323.0005 0.0000 8323.0005 8323.0005 0.0000 LINE MINIMIZER BRACKET: DX 0.000409775 0.00031066 DU -1.74806 1.00477 DUDX -8532.91 0.502642 6467.58 LINE MINIMIZER REDUCING GRADIENT FROM 7426.17 TO 7.42617 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 1512.7048 1451.9592 2987.7641 168.1769 -38.8376 -1197.5723 0.0000 3811.6513 0.0000 8695.8463 0.0000 8695.8463 8695.8463 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00716197 DU 0 372.846 DUDX -7426.17 -7426.17 110913 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 1415.8173 1397.0541 2821.8679 144.4121 -38.7744 -1227.2537 0.0000 3808.8543 0.0000 8321.9776 0.0000 8321.9776 8321.9776 0.0000 LINE MINIMIZER BRACKET: DX 0.000716197 0.00644577 DU -1.02288 373.869 DUDX -7426.17 4565.56 110913 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 1415.8687 1397.3262 2821.6757 144.2056 -38.7714 -1227.6872 0.0000 3808.7370 0.0000 8321.3547 0.0000 8321.3547 8321.3547 0.0000 LINE MINIMIZER BRACKET: DX 0.000443427 0.00027277 DU -1.64582 0.622939 DUDX -7426.17 1.37519 4565.56 LINE MINIMIZER REDUCING GRADIENT FROM 7152.64 TO 7.15264 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 1492.3035 1446.2890 2967.7655 153.6489 -38.6876 -1223.1228 0.0000 3811.7530 0.0000 8609.9495 0.0000 8609.9495 8609.9495 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00650921 DU 0 288.595 DUDX -7152.64 -7152.64 95517.9 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 1415.6056 1397.2668 2821.7907 143.4641 -38.7637 -1228.3370 0.0000 3809.0364 0.0000 8320.0628 0.0000 8320.0628 8320.0628 0.0000 LINE MINIMIZER BRACKET: DX 0.000650921 0.00585829 DU -1.29185 289.887 DUDX -7152.64 3182.52 95517.9 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 1415.4995 1397.1678 2821.4091 143.6526 -38.7661 -1228.1631 0.0000 3808.9441 0.0000 8319.7438 0.0000 8319.7438 8319.7438 0.0000 LINE MINIMIZER BRACKET: DX 0.000450466 0.000200455 DU -1.61087 0.319025 DUDX -7152.64 0.344893 3182.52 LINE MINIMIZER REDUCING GRADIENT FROM 7540.8 TO 7.5408 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 1485.8783 1433.6082 2936.1042 153.0046 -38.7267 -1235.7438 0.0000 3811.8745 0.0000 8545.9994 0.0000 8545.9994 8545.9994 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00552925 DU 0 226.256 DUDX -7540.8 -7540.8 89085.7 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 1416.8598 1396.8154 2821.2320 143.3095 -38.7628 -1230.4237 0.0000 3809.2352 0.0000 8318.2655 0.0000 8318.2655 8318.2655 0.0000 LINE MINIMIZER BRACKET: DX 0.000552925 0.00497633 DU -1.47831 227.734 DUDX -7540.8 2192.65 89085.7 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 1416.4434 1396.8173 2821.0443 143.3618 -38.7636 -1229.9440 0.0000 3809.1696 0.0000 8318.1289 0.0000 8318.1289 8318.1289 0.0000 LINE MINIMIZER BRACKET: DX 0.000428356 0.000124569 DU -1.61489 0.136582 DUDX -7540.8 0.271483 2192.65 LINE MINIMIZER REDUCING GRADIENT FROM 8037.89 TO 8.03789 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 1437.6237 1421.1865 2894.2332 155.0121 -38.8548 -1200.1499 0.0000 3812.0916 0.0000 8481.1425 0.0000 8481.1425 8481.1425 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00475582 DU 0 163.014 DUDX -8037.89 -8037.89 76496 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 1413.9937 1395.9487 2820.0821 143.6109 -38.7733 -1228.0009 0.0000 3809.4599 0.0000 8316.3211 0.0000 8316.3211 8316.3211 0.0000 LINE MINIMIZER BRACKET: DX 0.000475582 0.00428024 DU -1.80783 164.821 DUDX -8037.89 436.03 76496 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 1414.1931 1396.0025 2820.0949 143.5768 -38.7723 -1228.2054 0.0000 3809.4309 0.0000 8316.3205 0.0000 8316.3205 8316.3205 0.0000 LDB: ============= START OF LOAD BALANCING ============== 7.84852 LDB: ============== END OF LOAD BALANCING =============== 7.84856 LDB: =============== DONE WITH MIGRATION ================ 7.84871 LINE MINIMIZER BRACKET: DX 0.000428024 4.75582e-05 DU -1.80841 0.000571086 DUDX -8037.89 -411.555 436.03 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 0.0256389 s/step 0.296746 days/ns 81.1836 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 1414.0950 1395.9755 2820.0864 143.5931 -38.7728 -1228.1063 0.0000 3809.4450 0.0000 8316.3157 0.0000 8316.3157 8316.3157 0.0000 LINE MINIMIZER BRACKET: DX 2.3105e-05 2.44533e-05 DU -0.00476179 0.00533288 DUDX -411.555 0.217631 436.03 LINE MINIMIZER REDUCING GRADIENT FROM 8543.98 TO 8.54398 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 1458.9667 1433.9709 2897.2816 153.2827 -39.0097 -1235.4375 0.0000 3812.4598 0.0000 8481.5145 0.0000 8481.5145 8481.5145 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00420043 DU 0 165.199 DUDX -8543.98 -8543.98 87279.8 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 1414.3959 1396.7705 2818.8403 143.5831 -38.7970 -1229.8046 0.0000 3809.7446 0.0000 8314.7328 0.0000 8314.7328 8314.7328 0.0000 LINE MINIMIZER BRACKET: DX 0.000420043 0.00378038 DU -1.58291 166.782 DUDX -8543.98 1009.05 87279.8 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 1414.3204 1396.6550 2818.8779 143.5739 -38.7945 -1229.6353 0.0000 3809.7129 0.0000 8314.7104 0.0000 8314.7104 8314.7104 0.0000 LINE MINIMIZER BRACKET: DX 0.000375684 4.43584e-05 DU -1.60529 0.022372 DUDX -8543.98 -0.338923 1009.05 LINE MINIMIZER REDUCING GRADIENT FROM 7111.7 TO 7.1117 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 1483.6680 1424.3581 2889.4608 151.1765 -38.8996 -1265.1684 0.0000 3812.8836 0.0000 8457.4789 0.0000 8457.4789 8457.4789 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00475954 DU 0 142.769 DUDX -7111.7 -7111.7 67092 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 1417.2886 1396.8431 2818.5165 143.4735 -38.8054 -1234.2536 0.0000 3810.0281 0.0000 8313.0907 0.0000 8313.0907 8313.0907 0.0000 LINE MINIMIZER BRACKET: DX 0.000475954 0.00428359 DU -1.61972 144.388 DUDX -7111.7 306.184 67092 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 1416.9523 1396.7985 2818.4787 143.4750 -38.8044 -1233.8029 0.0000 3809.9966 0.0000 8313.0938 0.0000 8313.0938 8313.0938 0.0000 LINE MINIMIZER BRACKET: DX 4.75954e-05 0.00428359 DU -0.00309252 144.388 DUDX -435.803 306.184 67092 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 1417.1488 1396.8240 2818.4989 143.4739 -38.8050 -1234.0680 0.0000 3810.0151 0.0000 8313.0877 0.0000 8313.0877 8313.0877 0.0000 LINE MINIMIZER BRACKET: DX 2.79637e-05 1.96317e-05 DU -0.00610064 0.00300812 DUDX -435.803 0.131145 306.184 LINE MINIMIZER REDUCING GRADIENT FROM 8107.34 TO 8.10734 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 1410.9412 1407.9278 2872.4674 149.8742 -38.8127 -1185.3010 0.0000 3813.3320 0.0000 8430.4288 0.0000 8430.4288 8430.4288 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00399466 DU 0 117.341 DUDX -8107.34 -8107.34 66880.6 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 1412.6589 1395.5494 2817.8313 143.4499 -38.8064 -1229.7192 0.0000 3810.3718 0.0000 8311.3358 0.0000 8311.3358 8311.3358 0.0000 LINE MINIMIZER BRACKET: DX 0.000432024 0.00356264 DU -1.75193 119.093 DUDX -8107.34 -3.09573 66880.6 LINE MINIMIZER REDUCING GRADIENT FROM 8029.1 TO 8.0291 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 1460.4137 1411.5681 2863.8028 148.7309 -38.8476 -1245.2837 0.0000 3813.8042 0.0000 8414.1884 0.0000 8414.1884 8414.1884 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00385613 DU 0 102.853 DUDX -8029.1 -8029.1 61361.1 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 1414.6366 1395.1203 2816.5469 143.3620 -38.8117 -1232.0758 0.0000 3810.7669 0.0000 8309.5451 0.0000 8309.5451 8309.5451 0.0000 LINE MINIMIZER BRACKET: DX 0.000446107 0.00341002 DU -1.7907 104.643 DUDX -8029.1 1.27534 61361.1 LINE MINIMIZER REDUCING GRADIENT FROM 8164.81 TO 8.16481 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 1467.6387 1407.4998 2853.9107 146.6228 -38.8421 -1267.4056 0.0000 3814.2217 0.0000 8383.6460 0.0000 8383.6460 8383.6460 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0035749 DU 0 74.1009 DUDX -8164.81 -8164.81 49525.1 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 1419.2008 1394.7452 2815.7496 143.1795 -38.8166 -1237.8215 0.0000 3811.2527 0.0000 8307.4896 0.0000 8307.4896 8307.4896 0.0000 LINE MINIMIZER BRACKET: DX 0.000505113 0.00306979 DU -2.0555 76.1564 DUDX -8164.81 23.6405 49525.1 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 1418.7010 1394.7513 2815.7391 143.1882 -38.8162 -1237.2585 0.0000 3811.2041 0.0000 8307.5091 0.0000 8307.5091 8307.5091 0.0000 LINE MINIMIZER BRACKET: DX 5.05113e-05 0.00306979 DU -0.0194721 76.1564 DUDX -794.562 23.6405 49525.1 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 1419.1504 1394.7455 2815.7477 143.1802 -38.8166 -1237.7653 0.0000 3811.2479 0.0000 8307.4897 0.0000 8307.4897 8307.4897 0.0000 LINE MINIMIZER BRACKET: DX 5.05113e-06 0.00306979 DU -9.24283e-05 76.1564 DUDX -58.1736 23.6405 49525.1 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 1419.1865 1394.7453 2815.7491 143.1797 -38.8166 -1237.8057 0.0000 3811.2514 0.0000 8307.4896 0.0000 8307.4896 8307.4896 0.0000 LINE MINIMIZER BRACKET: DX 3.6275e-06 1.42363e-06 DU -0.000109456 1.70278e-05 DUDX -58.1736 0.581857 23.6405 LINE MINIMIZER REDUCING GRADIENT FROM 12069.6 TO 12.0696 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 1408.8246 1400.4474 2831.8642 147.1994 -38.7999 -1213.3602 0.0000 3814.7472 0.0000 8350.9226 0.0000 8350.9226 8350.9226 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00233378 DU 0 43.4331 DUDX -12069.6 -12069.6 49381.8 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 1414.3388 1393.7366 2813.6038 143.3954 -38.8142 -1233.4832 0.0000 3811.9361 0.0000 8304.7132 0.0000 8304.7132 8304.7132 0.0000 LINE MINIMIZER BRACKET: DX 0.000459054 0.00187473 DU -2.77633 46.2094 DUDX -12069.6 -23.1495 49381.8 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 1412.7533 1393.6241 2813.4756 143.5647 -38.8131 -1231.6502 0.0000 3812.2161 0.0000 8305.1705 0.0000 8305.1705 8305.1705 0.0000 LINE MINIMIZER BRACKET: DX 0.000459054 0.000187473 DU -2.77633 0.457303 DUDX -12069.6 -23.1495 4902.23 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 1414.1700 1393.7176 2813.5714 143.4102 -38.8141 -1233.3017 0.0000 3811.9641 0.0000 8304.7174 0.0000 8304.7174 8304.7174 0.0000 LINE MINIMIZER BRACKET: DX 0.000459054 1.87473e-05 DU -2.77633 0.00417603 DUDX -12069.6 -23.1495 469.241 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 1414.3218 1393.7346 2813.6003 143.3968 -38.8142 -1233.4651 0.0000 3811.9389 0.0000 8304.7132 0.0000 8304.7132 8304.7132 0.0000 LINE MINIMIZER BRACKET: DX 1.87473e-06 1.68725e-05 DU -3.69823e-06 0.00417972 DUDX -23.1495 26.088 469.241 LINE MINIMIZER REDUCING GRADIENT FROM 13266.4 TO 13.2664 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 1432.3401 1397.9619 2835.2357 144.1479 -38.8232 -1241.5775 0.0000 3815.4535 0.0000 8344.7385 0.0000 8344.7385 8344.7385 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00204509 DU 0 40.0252 DUDX -13266.4 -13266.4 52445.1 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 1414.9000 1393.0907 2812.7321 143.0309 -38.8169 -1235.6101 0.0000 3812.6459 0.0000 8301.9727 0.0000 8301.9727 8301.9727 0.0000 LINE MINIMIZER BRACKET: DX 0.000413107 0.00163198 DU -2.74054 42.7658 DUDX -13266.4 -2.58351 52445.1 LINE MINIMIZER REDUCING GRADIENT FROM 14013.1 TO 14.0131 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 1448.8769 1400.0517 2827.6202 145.6875 -38.8465 -1269.5475 0.0000 3816.1491 0.0000 8329.9914 0.0000 8329.9914 8329.9914 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00186213 DU 0 28.0187 DUDX -14013.1 -14013.1 44229.6 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 1420.8692 1393.7131 2810.8263 143.1253 -38.8250 -1244.3781 0.0000 3813.4875 0.0000 8298.8183 0.0000 8298.8183 8298.8183 0.0000 LINE MINIMIZER BRACKET: DX 0.000448977 0.00141316 DU -3.15439 31.1731 DUDX -14013.1 -33.3951 44229.6 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 1423.0380 1394.0474 2810.9472 143.2268 -38.8274 -1247.0599 0.0000 3813.7528 0.0000 8299.1249 0.0000 8299.1249 8299.1249 0.0000 LINE MINIMIZER BRACKET: DX 0.000448977 0.000141316 DU -3.15439 0.306623 DUDX -14013.1 -33.3951 4373.56 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 1421.0798 1393.7436 2810.8229 143.1339 -38.8252 -1244.6479 0.0000 3813.5140 0.0000 8298.8210 0.0000 8298.8210 8298.8210 0.0000 LINE MINIMIZER BRACKET: DX 0.000448977 1.41316e-05 DU -3.15439 0.00263859 DUDX -14013.1 -33.3951 407.132 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 1420.8902 1393.7161 2810.8258 143.1261 -38.8250 -1244.4051 0.0000 3813.4901 0.0000 8298.8183 0.0000 8298.8183 8298.8183 0.0000 LINE MINIMIZER BRACKET: DX 1.41316e-06 1.27184e-05 DU -1.75466e-05 0.00265614 DUDX -33.3951 10.656 407.132 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 20820.7 TO 20.8207 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 1428.3907 1426.5236 3617.6155 213.3929 -38.8913 -1033.4990 0.0000 3813.8521 0.0000 9427.3843 0.0000 9427.3843 9427.3843 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00525338 DU 0 1128.57 DUDX -20820.7 -20820.7 443576 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 1405.3705 1390.3777 2814.9944 142.9957 -38.8310 -1227.9702 0.0000 3813.5251 0.0000 8300.4622 0.0000 8300.4622 8300.4622 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000525338 DU 0 1.64395 DUDX -20820.7 -20820.7 27060.3 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 1413.7022 1392.0858 2810.4769 142.8704 -38.8276 -1237.3708 0.0000 3813.5053 0.0000 8296.4421 0.0000 8296.4421 8296.4421 0.0000 LINE MINIMIZER BRACKET: DX 0.000228349 0.00029699 DU -2.37616 4.02011 DUDX -20820.7 5.58346 27060.3 LINE MINIMIZER REDUCING GRADIENT FROM 11351.8 TO 11.3518 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 1711.4732 1487.1837 3163.8453 183.8741 -38.8199 -1230.5065 0.0000 3814.3076 0.0000 9091.3575 0.0000 9091.3575 9091.3575 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0077583 DU 0 794.915 DUDX -11351.8 -11351.8 214178 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 1415.0637 1389.9066 2811.1450 143.5663 -38.8264 -1237.8950 0.0000 3813.5841 0.0000 8296.5443 0.0000 8296.5443 8296.5443 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00077583 DU 0 0.10219 DUDX -11351.8 -11351.8 11618.6 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 1413.5866 1390.6849 2809.8207 143.1188 -38.8270 -1237.6631 0.0000 3813.5442 0.0000 8294.2652 0.0000 8294.2652 8294.2652 0.0000 LINE MINIMIZER BRACKET: DX 0.000383466 0.000392364 DU -2.17692 2.27911 DUDX -11351.8 -0.997168 11618.6 LINE MINIMIZER REDUCING GRADIENT FROM 9909.04 TO 9.90904 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 1920.4429 1648.7185 3502.2292 200.8289 -38.9985 -1379.0557 0.0000 3815.2288 0.0000 9669.3941 0.0000 9669.3941 9669.3941 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0110586 DU 0 1375.13 DUDX -9909.04 -9909.04 254728 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 1431.6889 1391.4509 2815.2150 142.0230 -38.8434 -1256.8053 0.0000 3813.7098 0.0000 8298.4389 0.0000 8298.4389 8298.4389 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110586 DU 0 4.1737 DUDX -9909.04 -9909.04 17436.6 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 1419.3065 1390.3205 2810.0803 142.5448 -38.8329 -1244.7400 0.0000 3813.6041 0.0000 8292.2832 0.0000 8292.2832 8292.2832 0.0000 LINE MINIMIZER BRACKET: DX 0.00040042 0.000705443 DU -1.98201 6.1557 DUDX -9909.04 6.76735 17436.6 LINE MINIMIZER REDUCING GRADIENT FROM 8452.47 TO 8.45247 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 1678.0983 1744.0860 3748.1611 247.0201 -38.9223 -985.7972 0.0000 3816.0957 0.0000 10208.7420 0.0000 10208.7420 10208.7420 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0130821 DU 0 1916.46 DUDX -8452.47 -8452.47 298399 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 1401.0550 1392.0197 2815.9271 143.5087 -38.8404 -1225.7785 0.0000 3813.8488 0.0000 8301.7404 0.0000 8301.7404 8301.7404 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130821 DU 0 9.4572 DUDX -8452.47 -8452.47 22913.1 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 1413.4279 1390.0437 2809.6550 142.5963 -38.8349 -1239.7653 0.0000 3813.6699 0.0000 8290.7927 0.0000 8290.7927 8290.7927 0.0000 LINE MINIMIZER BRACKET: DX 0.000352568 0.000955646 DU -1.49049 10.9477 DUDX -8452.47 -1.86197 22913.1 LINE MINIMIZER REDUCING GRADIENT FROM 6230.52 TO 6.23052 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 1679.6640 1577.8645 3333.6447 205.5885 -38.9386 -1201.9543 0.0000 3816.1023 0.0000 9371.9712 0.0000 9371.9712 9371.9712 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0126055 DU 0 1081.18 DUDX -6230.52 -6230.52 176897 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 1411.8271 1390.2311 2812.8414 143.4253 -38.8449 -1238.7892 0.0000 3813.9103 0.0000 8294.6012 0.0000 8294.6012 8294.6012 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126055 DU 0 3.80845 DUDX -6230.52 -6230.52 12271.6 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 1412.1891 1389.6462 2809.4889 142.7393 -38.8382 -1239.5056 0.0000 3813.7508 0.0000 8289.4705 0.0000 8289.4705 8289.4705 0.0000 LINE MINIMIZER BRACKET: DX 0.000424454 0.0008361 DU -1.32221 5.13066 DUDX -6230.52 0.348931 12271.6 LINE MINIMIZER REDUCING GRADIENT FROM 5819.05 TO 5.81905 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 1706.0107 1529.1389 3165.5940 183.3403 -38.9140 -1351.5967 0.0000 3816.3600 0.0000 9009.9333 0.0000 9009.9333 9009.9333 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0108908 DU 0 720.463 DUDX -5819.05 -5819.05 137096 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 1424.6408 1391.1930 2811.0481 143.0646 -38.8458 -1254.0591 0.0000 3814.0095 0.0000 8291.0511 0.0000 8291.0511 8291.0511 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108908 DU 0 1.58061 DUDX -5819.05 -5819.05 8718.58 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 1416.7217 1389.9349 2809.1910 142.7701 -38.8413 -1245.4280 0.0000 3813.8543 0.0000 8288.2027 0.0000 8288.2027 8288.2027 0.0000 LINE MINIMIZER BRACKET: DX 0.000435839 0.000653243 DU -1.2678 2.84841 DUDX -5819.05 0.918427 8718.58 LINE MINIMIZER REDUCING GRADIENT FROM 6263 TO 6.263 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 1489.4963 1480.6176 3036.8649 170.9683 -38.7676 -1142.0426 0.0000 3816.6345 0.0000 8813.7714 0.0000 8813.7714 8813.7714 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00867827 DU 0 525.569 DUDX -6263 -6263 127119 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 1409.6323 1389.3200 2809.0081 142.9912 -38.8340 -1237.6776 0.0000 3814.1303 0.0000 8288.5703 0.0000 8288.5703 8288.5703 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000867827 DU 0 0.36761 DUDX -6263 -6263 7112.15 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 1413.0044 1389.3795 2808.4641 142.8012 -38.8379 -1241.8651 0.0000 3813.9835 0.0000 8286.9298 0.0000 8286.9298 8286.9298 0.0000 LINE MINIMIZER BRACKET: DX 0.000406425 0.000461402 DU -1.27293 1.64054 DUDX -6263 -0.509264 7112.15 LINE MINIMIZER REDUCING GRADIENT FROM 5094.98 TO 5.09498 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 1510.6636 1436.4272 3062.0985 162.5460 -38.5747 -1220.6848 0.0000 3816.9711 0.0000 8729.4468 0.0000 8729.4468 8729.4468 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00926319 DU 0 442.517 DUDX -5094.98 -5094.98 99627.2 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 1413.7608 1386.7969 2810.8591 142.2791 -38.8119 -1241.9831 0.0000 3814.2805 0.0000 8287.1814 0.0000 8287.1814 8287.1814 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000926319 DU 0 0.251619 DUDX -5094.98 -5094.98 5632.02 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 1413.1137 1387.9522 2808.9470 142.4830 -38.8256 -1241.9845 0.0000 3814.1244 0.0000 8285.8103 0.0000 8285.8103 8285.8103 0.0000 LINE MINIMIZER BRACKET: DX 0.000439716 0.000486602 DU -1.11952 1.37114 DUDX -5094.98 1.66874 5632.02 LINE MINIMIZER REDUCING GRADIENT FROM 5897.11 TO 5.89711 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 1540.2098 1452.7297 2959.3307 159.7126 -38.7074 -1277.8211 0.0000 3817.2404 0.0000 8612.6947 0.0000 8612.6947 8612.6947 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00727011 DU 0 326.884 DUDX -5897.11 -5897.11 95487.5 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 1417.0823 1388.4343 2808.6344 142.5770 -38.8143 -1247.1109 0.0000 3814.4342 0.0000 8285.2370 0.0000 8285.2370 8285.2370 0.0000 LINE MINIMIZER BRACKET: DX 0.000727011 0.0065431 DU -0.573222 327.458 DUDX -5897.11 4318.55 95487.5 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 1415.1675 1388.0680 2808.3471 142.4931 -38.8191 -1244.9866 0.0000 3814.3032 0.0000 8284.5732 0.0000 8284.5732 8284.5732 0.0000 LINE MINIMIZER BRACKET: DX 0.000419627 0.000307385 DU -1.23708 0.663854 DUDX -5897.11 0.543564 4318.55 LINE MINIMIZER REDUCING GRADIENT FROM 5831.85 TO 5.83185 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 1460.4671 1440.9379 2976.6038 161.3327 -38.8315 -1207.9072 0.0000 3817.4911 0.0000 8610.0939 0.0000 8610.0939 8610.0939 0.0000 LINE MINIMIZER BRACKET: DX 0 0.006827 DU 0 325.521 DUDX -5831.85 -5831.85 101120 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 1412.2915 1388.2640 2808.4770 142.5578 -38.8207 -1243.1460 0.0000 3814.6203 0.0000 8284.2439 0.0000 8284.2439 8284.2439 0.0000 LINE MINIMIZER BRACKET: DX 0.0006827 0.0061443 DU -0.329284 325.85 DUDX -5831.85 4869.36 101120 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 1413.3960 1388.0347 2807.9559 142.4786 -38.8200 -1244.0333 0.0000 3814.4760 0.0000 8283.4879 0.0000 8283.4879 8283.4879 0.0000 LINE MINIMIZER BRACKET: DX 0.000372115 0.000310586 DU -1.0853 0.756012 DUDX -5831.85 -0.66362 4869.36 LINE MINIMIZER REDUCING GRADIENT FROM 4665.94 TO 4.66594 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 1492.4972 1427.2302 2941.6141 166.6627 -38.8752 -1241.4122 0.0000 3817.7073 0.0000 8565.4241 0.0000 8565.4241 8565.4241 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00791471 DU 0 281.936 DUDX -4665.94 -4665.94 75828.2 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 1413.8422 1387.3636 2807.4034 143.3541 -38.8259 -1244.9499 0.0000 3814.7973 0.0000 8282.9849 0.0000 8282.9849 8282.9849 0.0000 LINE MINIMIZER BRACKET: DX 0.000791471 0.00712324 DU -0.503023 282.439 DUDX -4665.94 3395.21 75828.2 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 1413.4524 1387.5218 2807.2586 142.9434 -38.8234 -1244.5957 0.0000 3814.6619 0.0000 8282.4190 0.0000 8282.4190 8282.4190 0.0000 LINE MINIMIZER BRACKET: DX 0.000458133 0.000333337 DU -1.06887 0.565847 DUDX -4665.94 -0.107948 3395.21 LINE MINIMIZER REDUCING GRADIENT FROM 5020.86 TO 5.02086 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 1501.5046 1427.6325 2930.8448 153.3188 -38.7897 -1265.8342 0.0000 3817.9486 0.0000 8526.6254 0.0000 8526.6254 8526.6254 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00690575 DU 0 244.206 DUDX -5020.86 -5020.86 75552.5 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 1415.5258 1387.4156 2807.5359 142.6308 -38.8203 -1247.5310 0.0000 3814.9888 0.0000 8281.7455 0.0000 8281.7455 8281.7455 0.0000 LINE MINIMIZER BRACKET: DX 0.000690575 0.00621518 DU -0.67352 244.88 DUDX -5020.86 3070.81 75552.5 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 1414.5630 1387.3480 2807.1133 142.7141 -38.8215 -1246.4386 0.0000 3814.8647 0.0000 8281.3431 0.0000 8281.3431 8281.3431 0.0000 LINE MINIMIZER BRACKET: DX 0.000428518 0.000262057 DU -1.07587 0.402348 DUDX -5020.86 -0.184901 3070.81 LINE MINIMIZER REDUCING GRADIENT FROM 4878.12 TO 4.87812 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 1429.8950 1421.7221 2911.4821 150.9525 -38.7343 -1221.0544 0.0000 3818.0433 0.0000 8472.3062 0.0000 8472.3062 8472.3062 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00634952 DU 0 190.963 DUDX -4878.12 -4878.12 64991.2 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 1411.7008 1387.6591 2807.2945 142.4166 -38.8133 -1244.9739 0.0000 3815.1810 0.0000 8280.4649 0.0000 8280.4649 8280.4649 0.0000 LINE MINIMIZER BRACKET: DX 0.000634952 0.00571457 DU -0.878272 191.841 DUDX -4878.12 2112.41 64991.2 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 1412.4628 1387.4918 2806.9989 142.4802 -38.8158 -1245.4410 0.0000 3815.0854 0.0000 8280.2623 0.0000 8280.2623 8280.2623 0.0000 LINE MINIMIZER BRACKET: DX 0.000443101 0.000191852 DU -1.08087 0.202601 DUDX -4878.12 -0.208593 2112.41 LINE MINIMIZER REDUCING GRADIENT FROM 5539.93 TO 5.53993 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 1463.5346 1409.8679 2877.2112 149.0982 -38.7700 -1262.2185 0.0000 3818.1544 0.0000 8416.8776 0.0000 8416.8776 8416.8776 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00504555 DU 0 136.615 DUDX -5539.93 -5539.93 59502.4 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 1413.8532 1387.1998 2806.7551 142.3835 -38.8117 -1247.6511 0.0000 3815.3909 0.0000 8279.1196 0.0000 8279.1196 8279.1196 0.0000 LINE MINIMIZER BRACKET: DX 0.000504555 0.00454099 DU -1.14265 137.758 DUDX -5539.93 1009.56 59502.4 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 1413.5850 1387.2081 2806.6866 142.3874 -38.8123 -1247.3182 0.0000 3815.3438 0.0000 8279.0803 0.0000 8279.0803 8279.0803 0.0000 LINE MINIMIZER BRACKET: DX 0.000426769 7.77861e-05 DU -1.18193 0.0392821 DUDX -5539.93 0.248626 1009.56 LINE MINIMIZER REDUCING GRADIENT FROM 6008.95 TO 6.00895 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 1447.8776 1402.6941 2859.1487 156.6020 -38.7788 -1254.2113 0.0000 3818.3321 0.0000 8391.6643 0.0000 8391.6643 8391.6643 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00430278 DU 0 112.584 DUDX -6008.95 -6008.95 58303.1 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 1414.4528 1386.6273 2805.5296 143.0691 -38.8094 -1248.6309 0.0000 3815.6413 0.0000 8277.8799 0.0000 8277.8799 8277.8799 0.0000 LINE MINIMIZER BRACKET: DX 0.000430278 0.0038725 DU -1.20048 113.784 DUDX -6008.95 428.928 58303.1 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 1414.3404 1386.6641 2805.5813 142.9935 -38.8097 -1248.5060 0.0000 3815.6115 0.0000 8277.8753 0.0000 8277.8753 8277.8753 0.0000 LINE MINIMIZER BRACKET: DX 0.00038725 4.30278e-05 DU -1.20508 0.00459761 DUDX -6008.95 -214.867 428.928 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 1414.3773 1386.6513 2805.5625 143.0186 -38.8096 -1248.5479 0.0000 3815.6215 0.0000 8277.8737 0.0000 8277.8737 8277.8737 0.0000 LINE MINIMIZER BRACKET: DX 1.43685e-05 2.86593e-05 DU -0.00154713 0.00614475 DUDX -214.867 0.118823 428.928 LINE MINIMIZER REDUCING GRADIENT FROM 5356.13 TO 5.35613 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 1408.9888 1399.5208 2851.1554 149.4567 -38.8226 -1216.0247 0.0000 3818.5727 0.0000 8372.8470 0.0000 8372.8470 8372.8470 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00449801 DU 0 94.9733 DUDX -5356.13 -5356.13 47575.3 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 1410.8897 1386.0086 2805.3298 143.1562 -38.8112 -1245.8370 0.0000 3815.9188 0.0000 8276.6550 0.0000 8276.6550 8276.6550 0.0000 LINE MINIMIZER BRACKET: DX 0.000455068 0.00404294 DU -1.21873 96.1921 DUDX -5356.13 -0.012728 47575.3 LINE MINIMIZER REDUCING GRADIENT FROM 5556.82 TO 5.55682 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 1477.9256 1409.0045 2860.9870 145.7971 -38.8193 -1289.9832 0.0000 3818.8643 0.0000 8383.7760 0.0000 8383.7760 8383.7760 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00411037 DU 0 107.121 DUDX -5556.82 -5556.82 57712.7 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 1414.7839 1386.5618 2804.8555 142.8078 -38.8123 -1250.7406 0.0000 3816.2121 0.0000 8275.6683 0.0000 8275.6683 8275.6683 0.0000 LINE MINIMIZER BRACKET: DX 0.000411037 0.00369933 DU -0.986722 108.108 DUDX -5556.82 756.579 57712.7 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 1414.2845 1386.4751 2804.8419 142.8423 -38.8122 -1250.1589 0.0000 3816.1769 0.0000 8275.6496 0.0000 8275.6496 8275.6496 0.0000 LINE MINIMIZER BRACKET: DX 0.000361787 4.92505e-05 DU -1.00534 0.0186185 DUDX -5556.82 -0.182435 756.579 LINE MINIMIZER REDUCING GRADIENT FROM 4538.68 TO 4.53868 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 1440.1664 1403.8794 2855.6016 147.0341 -38.8090 -1258.5910 0.0000 3819.1939 0.0000 8368.4754 0.0000 8368.4754 8368.4754 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00477958 DU 0 92.8258 DUDX -4538.68 -4538.68 43367.1 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 1414.6278 1386.5634 2804.5040 142.6762 -38.8121 -1251.4114 0.0000 3816.4774 0.0000 8274.6252 0.0000 8274.6252 8274.6252 0.0000 LINE MINIMIZER BRACKET: DX 0.000477958 0.00430162 DU -1.02445 93.8502 DUDX -4538.68 252.213 43367.1 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 1414.5711 1386.5381 2804.4835 142.6869 -38.8121 -1251.2903 0.0000 3816.4473 0.0000 8274.6246 0.0000 8274.6246 8274.6246 0.0000 LINE MINIMIZER BRACKET: DX 0.000430162 4.77958e-05 DU -1.02505 0.000601089 DUDX -4538.68 -226.952 252.213 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 1414.5973 1386.5496 2804.4917 142.6817 -38.8121 -1251.3478 0.0000 3816.4616 0.0000 8274.6220 0.0000 8274.6220 8274.6220 0.0000 LINE MINIMIZER BRACKET: DX 2.26432e-05 2.51526e-05 DU -0.00257721 0.0031783 DUDX -226.952 0.0493335 252.213 LINE MINIMIZER REDUCING GRADIENT FROM 5415.23 TO 5.41523 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 1395.7044 1402.3574 2823.8650 147.5052 -38.8276 -1215.7893 0.0000 3819.5563 0.0000 8334.3713 0.0000 8334.3713 8334.3713 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00387298 DU 0 59.7493 DUDX -5415.23 -5415.23 36345.8 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 1409.5330 1386.6531 2803.2395 142.9024 -38.8145 -1247.1199 0.0000 3816.8621 0.0000 8273.2557 0.0000 8273.2557 8273.2557 0.0000 LINE MINIMIZER BRACKET: DX 0.000503134 0.00336985 DU -1.3663 61.1156 DUDX -5415.23 -14.8558 36345.8 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 1406.5744 1387.0474 2803.0297 143.1183 -38.8160 -1244.2236 0.0000 3817.1306 0.0000 8273.8607 0.0000 8273.8607 8273.8607 0.0000 LINE MINIMIZER BRACKET: DX 0.000503134 0.000336985 DU -1.3663 0.604998 DUDX -5415.23 -14.8558 3606.09 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 1409.2215 1386.6808 2803.1958 142.9216 -38.8146 -1246.8326 0.0000 3816.8889 0.0000 8273.2613 0.0000 8273.2613 8273.2613 0.0000 LINE MINIMIZER BRACKET: DX 0.000503134 3.36985e-05 DU -1.3663 0.00559225 DUDX -5415.23 -14.8558 347.094 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 1409.5017 1386.6557 2803.2349 142.9043 -38.8145 -1247.0912 0.0000 3816.8648 0.0000 8273.2557 0.0000 8273.2557 8273.2557 0.0000 LINE MINIMIZER BRACKET: DX 0.000503134 3.36985e-06 DU -1.3663 7.69219e-06 DUDX -5415.23 -14.8558 21.3378 LINE MINIMIZER REDUCING GRADIENT FROM 5590.52 TO 5.59052 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 1485.1279 1397.6130 2847.7804 147.5119 -38.7687 -1306.5418 0.0000 3820.0185 0.0000 8352.7412 0.0000 8352.7412 8352.7412 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0036135 DU 0 79.4854 DUDX -5590.52 -5590.52 49429.3 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 1415.1951 1386.4973 2802.8835 142.8895 -38.8102 -1253.6022 0.0000 3817.1831 0.0000 8272.2359 0.0000 8272.2359 8272.2359 0.0000 LINE MINIMIZER BRACKET: DX 0.000366134 0.00324736 DU -1.0198 80.5052 DUDX -5590.52 19.1765 49429.3 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 1414.6058 1386.5003 2802.8689 142.8861 -38.8106 -1252.9562 0.0000 3817.1512 0.0000 8272.2455 0.0000 8272.2455 8272.2455 0.0000 LINE MINIMIZER BRACKET: DX 3.66134e-05 0.00324736 DU -0.00956055 80.5052 DUDX -541.605 19.1765 49429.3 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 1415.1359 1386.4974 2802.8815 142.8891 -38.8103 -1253.5376 0.0000 3817.1799 0.0000 8272.2359 0.0000 8272.2359 8272.2359 0.0000 LINE MINIMIZER BRACKET: DX 3.66134e-06 0.00324736 DU -2.47869e-05 80.5052 DUDX -36.8997 19.1765 49429.3 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 1415.1732 1386.4973 2802.8827 142.8893 -38.8102 -1253.5783 0.0000 3817.1819 0.0000 8272.2359 0.0000 8272.2359 8272.2359 0.0000 LINE MINIMIZER BRACKET: DX 2.30832e-06 1.35302e-06 DU -4.78663e-05 2.30794e-05 DUDX -36.8997 -1.54588 19.1765 LINE MINIMIZER REDUCING GRADIENT FROM 5274.78 TO 5.27478 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 1451.9254 1387.5735 2821.2259 143.8014 -38.7994 -1264.0373 0.0000 3820.2564 0.0000 8321.9459 0.0000 8321.9459 8321.9459 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00358329 DU 0 49.71 DUDX -5274.78 -5274.78 33029.2 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 1417.0789 1385.5263 2802.0764 142.6735 -38.8092 -1255.2161 0.0000 3817.6039 0.0000 8270.9338 0.0000 8270.9338 8270.9338 0.0000 LINE MINIMIZER BRACKET: DX 0.000493565 0.00308972 DU -1.30206 51.012 DUDX -5274.78 -1.21327 33029.2 LINE MINIMIZER REDUCING GRADIENT FROM 6709.82 TO 6.70982 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 1386.1051 1381.0266 2821.2698 145.3058 -38.8022 -1215.5557 0.0000 3820.6017 0.0000 8299.9511 0.0000 8299.9511 8299.9511 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00267335 DU 0 29.0172 DUDX -6709.82 -6709.82 28470.5 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 1409.9044 1384.0539 2801.2826 142.7614 -38.8084 -1248.1514 0.0000 3818.1748 0.0000 8269.2172 0.0000 8269.2172 8269.2172 0.0000 LINE MINIMIZER BRACKET: DX 0.000510637 0.00216272 DU -1.71659 30.7338 DUDX -6709.82 -12.2853 28470.5 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 1407.0441 1383.5172 2801.5821 142.8577 -38.8080 -1245.0884 0.0000 3818.4168 0.0000 8269.5216 0.0000 8269.5216 8269.5216 0.0000 LINE MINIMIZER BRACKET: DX 0.000510637 0.000216272 DU -1.71659 0.304326 DUDX -6709.82 -12.2853 2826.81 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 1409.6136 1383.9979 2801.2956 142.7695 -38.8084 -1247.8470 0.0000 3818.1990 0.0000 8269.2200 0.0000 8269.2200 8269.2200 0.0000 LDB: ============= START OF LOAD BALANCING ============== 10.5074 LDB: ============== END OF LOAD BALANCING =============== 10.5075 LDB: =============== DONE WITH MIGRATION ================ 10.5077 LINE MINIMIZER BRACKET: DX 0.000510637 2.16272e-05 DU -1.71659 0.00280633 DUDX -6709.82 -12.2853 271.551 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 0.0266457 s/step 0.308399 days/ns 81.1836 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 1409.8753 1384.0482 2801.2838 142.7622 -38.8084 -1248.1210 0.0000 3818.1772 0.0000 8269.2172 0.0000 8269.2172 8269.2172 0.0000 LINE MINIMIZER BRACKET: DX 0.000510637 2.16272e-06 DU -1.71659 6.18717e-06 DUDX -6709.82 -12.2853 16.0977 LINE MINIMIZER REDUCING GRADIENT FROM 14690.6 TO 14.6906 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 1434.0109 1386.3260 2805.1674 142.2650 -38.8166 -1281.4282 0.0000 3821.1242 0.0000 8268.6485 0.0000 8268.6485 8268.6485 0.0000 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 1467.4396 1394.0818 2838.5616 144.3699 -38.8182 -1311.3948 0.0000 3824.0930 0.0000 8318.3330 0.0000 8318.3330 8318.3330 0.0000 LINE MINIMIZER BRACKET: DX 0.00172584 0.00172584 DU -0.568715 49.6844 DUDX -14690.6 14103 43655.4 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 1421.1180 1384.5379 2799.5916 142.1832 -38.8135 -1265.5783 0.0000 3819.6816 0.0000 8262.7206 0.0000 8262.7206 8262.7206 0.0000 LINE MINIMIZER BRACKET: DX 0.000882625 0.00084322 DU -6.49669 5.92797 DUDX -14690.6 -19.0673 14103 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 1422.3116 1384.6585 2799.8325 142.1634 -38.8138 -1267.1995 0.0000 3819.8256 0.0000 8262.7782 0.0000 8262.7782 8262.7782 0.0000 LINE MINIMIZER BRACKET: DX 0.000882625 8.4322e-05 DU -6.49669 0.0576807 DUDX -14690.6 -19.0673 1387.2 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 1421.2365 1384.5494 2799.6125 142.1809 -38.8135 -1265.7408 0.0000 3819.6960 0.0000 8262.7210 0.0000 8262.7210 8262.7210 0.0000 LINE MINIMIZER BRACKET: DX 0.000882625 8.4322e-06 DU -6.49669 0.000438444 DUDX -14690.6 -19.0673 121.511 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 1421.1339 1384.5395 2799.5944 142.1829 -38.8135 -1265.6001 0.0000 3819.6835 0.0000 8262.7206 0.0000 8262.7206 8262.7206 0.0000 LINE MINIMIZER BRACKET: DX 1.13123e-06 7.30096e-06 DU -1.82518e-06 0.000440269 DUDX -19.0673 -0.20844 121.511 LINE MINIMIZER REDUCING GRADIENT FROM 37417.8 TO 37.4178 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 1391.6838 1381.4455 2848.2701 147.1622 -38.8211 -1234.9113 0.0000 3822.6335 0.0000 8317.4626 0.0000 8317.4626 8317.4626 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113122 DU 0 54.7421 DUDX -37417.8 -37417.8 133717 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 1413.5087 1383.0797 2797.3462 142.3037 -38.8156 -1259.6279 0.0000 3820.3247 0.0000 8258.1195 0.0000 8258.1195 8258.1195 0.0000 LINE MINIMIZER BRACKET: DX 0.000246636 0.000884581 DU -4.60104 59.3431 DUDX -37417.8 102.058 133717 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 1414.2415 1383.2062 2797.2457 142.2673 -38.8154 -1260.2425 0.0000 3820.2606 0.0000 8258.1633 0.0000 8258.1633 8258.1633 0.0000 LINE MINIMIZER BRACKET: DX 2.46636e-05 0.000884581 DU -0.0437321 59.3431 DUDX -3648.58 102.058 133717 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 1413.5817 1383.0922 2797.3329 142.2998 -38.8156 -1259.6895 0.0000 3820.3183 0.0000 8258.1197 0.0000 8258.1197 8258.1197 0.0000 LINE MINIMIZER BRACKET: DX 2.46636e-06 0.000884581 DU -0.000219685 59.3431 DUDX -272.998 102.058 133717 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 1413.5282 1383.0830 2797.3426 142.3026 -38.8156 -1259.6443 0.0000 3820.3230 0.0000 8258.1195 0.0000 8258.1195 8258.1195 0.0000 LINE MINIMIZER BRACKET: DX 1.80788e-06 6.58481e-07 DU -0.000254648 3.49629e-05 DUDX -272.998 1.92385 102.058 LINE MINIMIZER REDUCING GRADIENT FROM 14486.3 TO 14.4863 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 1385.6154 1381.3209 2910.3903 149.3130 -38.8935 -1215.8755 0.0000 3823.2763 0.0000 8395.1468 0.0000 8395.1468 8395.1468 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00281028 DU 0 137.027 DUDX -14486.3 -14486.3 111821 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 1408.6508 1381.9795 2796.6055 142.0395 -38.8249 -1255.3351 0.0000 3820.6600 0.0000 8255.7753 0.0000 8255.7753 8255.7753 0.0000 LINE MINIMIZER BRACKET: DX 0.000321844 0.00248843 DU -2.34416 139.371 DUDX -14486.3 -73.5539 111821 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 1405.1773 1381.2863 2798.4529 142.0261 -38.8320 -1251.8844 0.0000 3820.9208 0.0000 8257.1470 0.0000 8257.1470 8257.1470 0.0000 LINE MINIMIZER BRACKET: DX 0.000321844 0.000248843 DU -2.34416 1.37169 DUDX -14486.3 -73.5539 11102.9 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 1408.2917 1381.9039 2796.6952 142.0307 -38.8256 -1254.9947 0.0000 3820.6861 0.0000 8255.7874 0.0000 8255.7874 8255.7874 0.0000 LINE MINIMIZER BRACKET: DX 0.000321844 2.48843e-05 DU -2.34416 0.0120602 DUDX -14486.3 -73.5539 1042.75 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 1408.6147 1381.9719 2796.6135 142.0386 -38.8250 -1255.3011 0.0000 3820.6626 0.0000 8255.7753 0.0000 8255.7753 8255.7753 0.0000 LINE MINIMIZER BRACKET: DX 2.48843e-06 2.23959e-05 DU -4.16221e-05 0.0121018 DUDX -73.5539 38.0625 1042.75 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 1408.6272 1381.9745 2796.6107 142.0389 -38.8249 -1255.3129 0.0000 3820.6617 0.0000 8255.7753 0.0000 8255.7753 8255.7753 0.0000 LINE MINIMIZER BRACKET: DX 1.62406e-06 8.64375e-07 DU -5.47221e-05 1.31001e-05 DUDX -73.5539 -0.708614 38.0625 LINE MINIMIZER REDUCING GRADIENT FROM 10407 TO 10.407 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 1499.6462 1387.7444 2887.5481 148.0617 -38.8214 -1329.3460 0.0000 3823.6019 0.0000 8378.4350 0.0000 8378.4350 8378.4350 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00371501 DU 0 122.66 DUDX -10407 -10407 76067 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 1416.8674 1381.2653 2796.2363 141.8957 -38.8248 -1264.9823 0.0000 3821.0128 0.0000 8253.4704 0.0000 8253.4704 8253.4704 0.0000 LINE MINIMIZER BRACKET: DX 0.000445167 0.00326984 DU -2.30489 124.965 DUDX -10407 49.6564 76067 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 1416.0106 1381.3191 2796.1351 141.8996 -38.8248 -1264.0257 0.0000 3820.9776 0.0000 8253.4914 0.0000 8253.4914 8253.4914 0.0000 LINE MINIMIZER BRACKET: DX 4.45167e-05 0.00326984 DU -0.0210542 124.965 DUDX -995.497 49.6564 76067 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 1416.7814 1381.2705 2796.2248 141.8960 -38.8248 -1264.8868 0.0000 3821.0092 0.0000 8253.4704 0.0000 8253.4704 8253.4704 0.0000 LINE MINIMIZER BRACKET: DX 4.45167e-06 0.00326984 DU -2.36284e-06 124.965 DUDX -54.8557 49.6564 76067 LINE MINIMIZER REDUCING GRADIENT FROM 10929.8 TO 10.9298 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 1389.4780 1386.3924 2891.9846 150.1986 -38.8765 -1227.8264 0.0000 3823.9464 0.0000 8375.2970 0.0000 8375.2970 8375.2970 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00340565 DU 0 121.827 DUDX -10929.8 -10929.8 82399.5 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 1411.9292 1380.5117 2795.3870 141.9152 -38.8312 -1260.9808 0.0000 3821.3516 0.0000 8251.2828 0.0000 8251.2828 8251.2828 0.0000 LINE MINIMIZER BRACKET: DX 0.00039852 0.00300713 DU -2.18763 124.014 DUDX -10929.8 -45.2962 82399.5 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 1408.5609 1380.1779 2796.8544 142.0981 -38.8359 -1257.9595 0.0000 3821.6103 0.0000 8252.5061 0.0000 8252.5061 8252.5061 0.0000 LINE MINIMIZER BRACKET: DX 0.00039852 0.000300713 DU -2.18763 1.22337 DUDX -10929.8 -45.2962 8184.41 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 1411.5810 1380.4691 2795.4523 141.9269 -38.8317 -1260.6815 0.0000 3821.3775 0.0000 8251.2938 0.0000 8251.2938 8251.2938 0.0000 LINE MINIMIZER BRACKET: DX 0.00039852 3.00713e-05 DU -2.18763 0.0110133 DUDX -10929.8 -45.2962 776.983 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 1411.8942 1380.5074 2795.3927 141.9163 -38.8312 -1260.9509 0.0000 3821.3542 0.0000 8251.2827 0.0000 8251.2827 8251.2827 0.0000 LINE MINIMIZER BRACKET: DX 3.00713e-06 2.70642e-05 DU -7.86589e-06 0.0110212 DUDX -45.2962 36.9252 776.983 LINE MINIMIZER REDUCING GRADIENT FROM 10096.3 TO 10.0963 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 1393.4826 1387.9455 2884.7943 151.5543 -38.8513 -1234.9003 0.0000 3824.3240 0.0000 8368.3492 0.0000 8368.3492 8368.3492 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00352066 DU 0 117.066 DUDX -10096.3 -10096.3 75886.4 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 1408.0792 1379.9522 2794.5031 142.1464 -38.8339 -1258.3120 0.0000 3821.6988 0.0000 8249.2339 0.0000 8249.2339 8249.2339 0.0000 LINE MINIMIZER BRACKET: DX 0.000410007 0.00311066 DU -2.0488 119.115 DUDX -10096.3 98.5779 75886.4 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 1408.4408 1379.9909 2794.4560 142.1128 -38.8336 -1258.5805 0.0000 3821.6643 0.0000 8249.2508 0.0000 8249.2508 8249.2508 0.0000 LINE MINIMIZER BRACKET: DX 4.10007e-05 0.00311066 DU -0.0168386 119.115 DUDX -919.967 98.5779 75886.4 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 1408.1152 1379.9559 2794.4971 142.1430 -38.8338 -1258.3389 0.0000 3821.6953 0.0000 8249.2337 0.0000 8249.2337 8249.2337 0.0000 LINE MINIMIZER BRACKET: DX 3.69007e-05 4.10007e-06 DU -0.017043 0.000204484 DUDX -919.967 -3.26898 98.5779 LINE MINIMIZER REDUCING GRADIENT FROM 9925.58 TO 9.92558 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 1477.1225 1396.6245 2879.7822 145.2539 -38.8791 -1323.1932 0.0000 3824.6793 0.0000 8361.3900 0.0000 8361.3900 8361.3900 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00348408 DU 0 112.156 DUDX -9925.58 -9925.58 74368.6 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 1414.3147 1380.5184 2794.1569 141.6683 -38.8395 -1266.6797 0.0000 3822.0456 0.0000 8247.1845 0.0000 8247.1845 8247.1845 0.0000 LINE MINIMIZER BRACKET: DX 0.000410545 0.00307354 DU -2.0492 114.205 DUDX -9925.58 -53.7958 74368.6 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 1419.2932 1381.1852 2795.7000 141.4602 -38.8437 -1272.7971 0.0000 3822.3080 0.0000 8248.3059 0.0000 8248.3059 8248.3059 0.0000 LINE MINIMIZER BRACKET: DX 0.000410545 0.000307354 DU -2.0492 1.1213 DUDX -9925.58 -53.7958 7352.91 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 1414.7995 1380.5756 2794.2418 141.6418 -38.8400 -1267.2963 0.0000 3822.0718 0.0000 8247.1943 0.0000 8247.1943 8247.1943 0.0000 LINE MINIMIZER BRACKET: DX 0.000410545 3.07354e-05 DU -2.0492 0.009706 DUDX -9925.58 -53.7958 686.177 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 1414.3630 1380.5240 2794.1647 141.6656 -38.8396 -1266.7414 0.0000 3822.0482 0.0000 8247.1845 0.0000 8247.1845 8247.1845 0.0000 LINE MINIMIZER BRACKET: DX 3.07354e-06 2.76619e-05 DU -5.66335e-05 0.00976263 DUDX -53.7958 20.195 686.177 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 1414.3504 1380.5226 2794.1626 141.6663 -38.8396 -1266.7253 0.0000 3822.0475 0.0000 8247.1845 0.0000 8247.1845 8247.1845 0.0000 LINE MINIMIZER BRACKET: DX 2.26996e-06 8.03576e-07 DU -6.74464e-05 1.08129e-05 DUDX -53.7958 0.849962 20.195 LINE MINIMIZER REDUCING GRADIENT FROM 8469.21 TO 8.46921 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 1380.4329 1385.6239 2884.2157 147.7253 -38.8491 -1216.4355 0.0000 3825.0112 0.0000 8367.7244 0.0000 8367.7244 8367.7244 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00383538 DU 0 120.54 DUDX -8469.21 -8469.21 71114.5 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 1409.1088 1379.8378 2793.7174 141.4892 -38.8409 -1262.2083 0.0000 3822.3608 0.0000 8245.4648 0.0000 8245.4648 8245.4648 0.0000 LINE MINIMIZER BRACKET: DX 0.000407076 0.00342831 DU -1.71968 122.26 DUDX -8469.21 19.7893 71114.5 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 1409.6156 1379.8932 2793.6539 141.4982 -38.8408 -1262.6683 0.0000 3822.3295 0.0000 8245.4813 0.0000 8245.4813 8245.4813 0.0000 LINE MINIMIZER BRACKET: DX 4.07076e-05 0.00342831 DU -0.016474 122.26 DUDX -829.053 19.7893 71114.5 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 1409.1593 1379.8432 2793.7100 141.4900 -38.8409 -1262.2544 0.0000 3822.3577 0.0000 8245.4649 0.0000 8245.4649 8245.4649 0.0000 LINE MINIMIZER BRACKET: DX 4.07076e-06 0.00342831 DU -8.76721e-05 122.26 DUDX -65.0957 19.7893 71114.5 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 1409.1209 1379.8391 2793.7156 141.4894 -38.8409 -1262.2194 0.0000 3822.3601 0.0000 8245.4648 0.0000 8245.4648 8245.4648 0.0000 LINE MINIMIZER BRACKET: DX 3.09611e-06 9.74648e-07 DU -0.000110144 2.24721e-05 DUDX -65.0957 -0.534483 19.7893 LINE MINIMIZER REDUCING GRADIENT FROM 8048.9 TO 8.0489 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 1424.9343 1380.0634 2880.6485 151.2987 -38.8577 -1261.1486 0.0000 3825.2609 0.0000 8362.1996 0.0000 8362.1996 8362.1996 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00378902 DU 0 116.735 DUDX -8048.9 -8048.9 69661.6 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 1409.1723 1378.7582 2792.9790 141.7586 -38.8430 -1262.6121 0.0000 3822.6593 0.0000 8243.8723 0.0000 8243.8723 8243.8723 0.0000 LINE MINIMIZER BRACKET: DX 0.000392425 0.00339659 DU -1.59252 118.327 DUDX -8048.9 -63.1764 69661.6 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 1409.5114 1378.0285 2794.1404 142.1317 -38.8447 -1262.8579 0.0000 3822.9186 0.0000 8245.0279 0.0000 8245.0279 8245.0279 0.0000 LINE MINIMIZER BRACKET: DX 0.000392425 0.000339659 DU -1.59252 1.15568 DUDX -8048.9 -63.1764 6871.98 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 1409.1939 1378.6766 2793.0199 141.7900 -38.8432 -1262.6406 0.0000 3822.6852 0.0000 8243.8819 0.0000 8243.8819 8243.8819 0.0000 LINE MINIMIZER BRACKET: DX 0.000392425 3.39659e-05 DU -1.59252 0.00961986 DUDX -8048.9 -63.1764 629.288 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 1409.1743 1378.7499 2792.9824 141.7617 -38.8430 -1262.6150 0.0000 3822.6619 0.0000 8243.8722 0.0000 8243.8722 8243.8722 0.0000 LINE MINIMIZER BRACKET: DX 3.39659e-06 3.05693e-05 DU -8.90447e-05 0.0097089 DUDX -63.1764 6.06008 629.288 LINE MINIMIZER REDUCING GRADIENT FROM 7796.85 TO 7.79685 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 1462.4863 1383.3805 2866.7974 145.2879 -38.8749 -1300.3133 0.0000 3825.5301 0.0000 8344.2939 0.0000 8344.2939 8344.2939 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0036781 DU 0 100.422 DUDX -7796.85 -7796.85 61972.4 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 1413.6300 1378.1686 2792.4191 141.4257 -38.8469 -1267.4804 0.0000 3822.9792 0.0000 8242.2953 0.0000 8242.2953 8242.2953 0.0000 LINE MINIMIZER BRACKET: DX 0.000408518 0.00326958 DU -1.57683 101.999 DUDX -7796.85 72.8087 61972.4 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 1413.1680 1378.2145 2792.3757 141.4511 -38.8465 -1267.0018 0.0000 3822.9475 0.0000 8242.3084 0.0000 8242.3084 8242.3084 0.0000 LINE MINIMIZER BRACKET: DX 4.08518e-05 0.00326958 DU -0.013087 101.999 DUDX -713.023 72.8087 61972.4 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 1413.5836 1378.1731 2792.4138 141.4282 -38.8468 -1267.4327 0.0000 3822.9761 0.0000 8242.2952 0.0000 8242.2952 8242.2952 0.0000 LINE MINIMIZER BRACKET: DX 3.67667e-05 4.08518e-06 DU -0.0132152 0.000128243 DUDX -713.023 -5.76398 72.8087 LINE MINIMIZER REDUCING GRADIENT FROM 7045.75 TO 7.04575 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 1385.2881 1382.2151 2853.6510 150.5848 -38.8694 -1227.2267 0.0000 3825.7743 0.0000 8331.4172 0.0000 8331.4172 8331.4172 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00382984 DU 0 89.122 DUDX -7045.75 -7045.75 53628.6 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 1408.8458 1377.6609 2791.2449 141.8535 -38.8498 -1263.3324 0.0000 3823.3000 0.0000 8240.7230 0.0000 8240.7230 8240.7230 0.0000 LINE MINIMIZER BRACKET: DX 0.000445044 0.00338479 DU -1.57223 90.6943 DUDX -7045.75 -18.1061 53628.6 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 1405.4972 1377.4440 2791.8129 142.2903 -38.8520 -1260.1165 0.0000 3823.5466 0.0000 8241.6224 0.0000 8241.6224 8241.6224 0.0000 LINE MINIMIZER BRACKET: DX 0.000445044 0.000338479 DU -1.57223 0.899425 DUDX -7045.75 -18.1061 5333.7 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 1408.5011 1377.6325 2791.2450 141.8928 -38.8500 -1263.0146 0.0000 3823.3246 0.0000 8240.7314 0.0000 8240.7314 8240.7314 0.0000 LINE MINIMIZER BRACKET: DX 0.000445044 3.38479e-05 DU -1.57223 0.0084296 DUDX -7045.75 -18.1061 516.8 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 1408.8113 1377.6580 2791.2444 141.8574 -38.8498 -1263.3006 0.0000 3823.3025 0.0000 8240.7230 0.0000 8240.7230 8240.7230 0.0000 LINE MINIMIZER BRACKET: DX 0.000445044 3.38479e-06 DU -1.57223 2.92759e-05 DUDX -7045.75 -18.1061 35.3817 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 1408.8341 1377.6599 2791.2447 141.8548 -38.8498 -1263.3216 0.0000 3823.3008 0.0000 8240.7230 0.0000 8240.7230 8240.7230 0.0000 LINE MINIMIZER BRACKET: DX 1.14529e-06 2.2395e-06 DU -7.59861e-06 3.68745e-05 DUDX -18.1061 -0.00783163 35.3817 LINE MINIMIZER REDUCING GRADIENT FROM 7566.58 TO 7.56658 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 1426.5639 1380.1537 2856.5558 141.8712 -38.8196 -1275.7399 0.0000 3826.0329 0.0000 8316.6179 0.0000 8316.6179 8316.6179 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00337613 DU 0 75.895 DUDX -7566.58 -7566.58 52250.4 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 1409.7978 1376.9994 2791.4394 141.1867 -38.8464 -1265.0957 0.0000 3823.6435 0.0000 8239.1248 0.0000 8239.1248 8239.1248 0.0000 LINE MINIMIZER BRACKET: DX 0.000425105 0.00295103 DU -1.59818 77.4932 DUDX -7566.58 45.1489 52250.4 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 1409.6850 1377.0529 2791.3148 141.2449 -38.8467 -1264.9211 0.0000 3823.6093 0.0000 8239.1390 0.0000 8239.1390 8239.1390 0.0000 LINE MINIMIZER BRACKET: DX 4.25105e-05 0.00295103 DU -0.0142519 77.4932 DUDX -715.349 45.1489 52250.4 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 1409.7864 1377.0047 2791.4259 141.1925 -38.8464 -1265.0783 0.0000 3823.6401 0.0000 8239.1248 0.0000 8239.1248 8239.1248 0.0000 LINE MINIMIZER BRACKET: DX 3.82595e-05 4.25105e-06 DU -0.014287 3.51168e-05 DUDX -715.349 -30.8943 45.1489 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 1409.7909 1377.0026 2791.4312 141.1902 -38.8464 -1265.0852 0.0000 3823.6415 0.0000 8239.1247 0.0000 8239.1247 8239.1247 0.0000 LINE MINIMIZER BRACKET: DX 1.67709e-06 2.57396e-06 DU -2.71921e-05 6.23089e-05 DUDX -30.8943 -0.89411 45.1489 LINE MINIMIZER REDUCING GRADIENT FROM 7424.1 TO 7.4241 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 1441.8019 1383.2575 2843.7905 147.1376 -38.8306 -1291.3587 0.0000 3826.2977 0.0000 8312.0958 0.0000 8312.0958 8312.0958 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00326808 DU 0 72.9711 DUDX -7424.1 -7424.1 52244.2 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 1412.6346 1376.8910 2790.3542 141.3355 -38.8448 -1268.7413 0.0000 3823.9716 0.0000 8237.6009 0.0000 8237.6009 8237.6009 0.0000 LINE MINIMIZER BRACKET: DX 0.00040774 0.00286034 DU -1.52386 74.495 DUDX -7424.1 -46.2536 52244.2 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 1414.8244 1376.9644 2790.8824 141.5393 -38.8436 -1271.2406 0.0000 3824.2034 0.0000 8238.3298 0.0000 8238.3298 8238.3298 0.0000 LINE MINIMIZER BRACKET: DX 0.00040774 0.000286034 DU -1.52386 0.728914 DUDX -7424.1 -46.2536 5144.98 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 1412.8464 1376.8927 2790.3593 141.3521 -38.8447 -1268.9936 0.0000 3823.9948 0.0000 8237.6070 0.0000 8237.6070 8237.6070 0.0000 LINE MINIMIZER BRACKET: DX 0.00040774 2.86034e-05 DU -1.52386 0.00609131 DUDX -7424.1 -46.2536 472.305 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 1412.6557 1376.8911 2790.3543 141.3371 -38.8448 -1268.7665 0.0000 3823.9739 0.0000 8237.6008 0.0000 8237.6008 8237.6008 0.0000 LINE MINIMIZER BRACKET: DX 2.86034e-06 2.57431e-05 DU -6.54733e-05 0.00615678 DUDX -46.2536 5.59624 472.305 LINE MINIMIZER REDUCING GRADIENT FROM 6827.39 TO 6.82739 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 1377.9994 1376.5275 2846.5528 143.2543 -38.9120 -1223.9022 0.0000 3826.6066 0.0000 8308.1263 0.0000 8308.1263 8308.1263 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00336894 DU 0 70.5255 DUDX -6827.39 -6827.39 48488.1 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 1407.1078 1375.9980 2790.3624 141.0122 -38.8534 -1263.7277 0.0000 3824.2964 0.0000 8236.1957 0.0000 8236.1957 8236.1957 0.0000 LINE MINIMIZER BRACKET: DX 0.000414264 0.00295468 DU -1.40509 71.9306 DUDX -6827.39 40.9056 48488.1 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 1407.6464 1376.0767 2790.2733 141.0376 -38.8525 -1264.2374 0.0000 3824.2642 0.0000 8236.2082 0.0000 8236.2082 8236.2082 0.0000 LINE MINIMIZER BRACKET: DX 4.14264e-05 0.00295468 DU -0.0125138 71.9306 DUDX -645.173 40.9056 48488.1 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 1407.1615 1376.0058 2790.3526 141.0147 -38.8533 -1263.7788 0.0000 3824.2932 0.0000 8236.1957 0.0000 8236.1957 8236.1957 0.0000 LINE MINIMIZER BRACKET: DX 3.72838e-05 4.14264e-06 DU -0.0125457 3.18374e-05 DUDX -645.173 -27.6953 40.9056 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 1407.1404 1376.0027 2790.3564 141.0137 -38.8533 -1263.7588 0.0000 3824.2945 0.0000 8236.1957 0.0000 8236.1957 8236.1957 0.0000 LINE MINIMIZER BRACKET: DX 1.62139e-06 2.52125e-06 DU -2.44333e-05 5.62707e-05 DUDX -27.6953 -0.845317 40.9056 LINE MINIMIZER REDUCING GRADIENT FROM 6391.22 TO 6.39122 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 1434.4457 1387.5057 2839.4847 147.4459 -38.9564 -1286.2426 0.0000 3826.9099 0.0000 8310.5929 0.0000 8310.5929 8310.5929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00341877 DU 0 74.3972 DUDX -6391.22 -6391.22 50160 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 1409.2394 1376.5709 2788.8407 141.1977 -38.8653 -1266.6315 0.0000 3824.5903 0.0000 8234.9422 0.0000 8234.9422 8234.9422 0.0000 LINE MINIMIZER BRACKET: DX 0.000388066 0.00303071 DU -1.25348 75.6507 DUDX -6391.22 -63.3832 50160 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 1411.0560 1377.1461 2788.9038 141.4389 -38.8746 -1268.8170 0.0000 3824.8214 0.0000 8235.6748 0.0000 8235.6748 8235.6748 0.0000 LINE MINIMIZER BRACKET: DX 0.000388066 0.000303071 DU -1.25348 0.732597 DUDX -6391.22 -63.3832 4900.83 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 1409.4140 1376.6232 2788.7977 141.2180 -38.8662 -1266.8523 0.0000 3824.6134 0.0000 8234.9478 0.0000 8234.9478 8234.9478 0.0000 LINE MINIMIZER BRACKET: DX 0.000388066 3.03071e-05 DU -1.25348 0.005586 DUDX -6391.22 -63.3832 432.225 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 1409.2616 1376.5775 2788.8346 141.2002 -38.8654 -1266.6597 0.0000 3824.5932 0.0000 8234.9421 0.0000 8234.9421 8234.9421 0.0000 LINE MINIMIZER BRACKET: DX 3.87765e-06 2.64294e-05 DU -0.000125289 0.00571128 DUDX -63.3832 0.0159081 432.225 LINE MINIMIZER REDUCING GRADIENT FROM 5879.97 TO 5.87997 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 1446.4048 1373.3829 2845.7343 142.9491 -38.9067 -1297.2515 0.0000 3827.2025 0.0000 8299.5154 0.0000 8299.5154 8299.5154 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00352478 DU 0 64.5733 DUDX -5879.97 -5879.97 42144.5 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 1412.7010 1375.4418 2789.4158 140.9016 -38.8707 -1270.7985 0.0000 3824.9091 0.0000 8233.7001 0.0000 8233.7001 8233.7001 0.0000 LINE MINIMIZER BRACKET: DX 0.000428219 0.00309656 DU -1.242 65.8153 DUDX -5879.97 73.8926 42144.5 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 1412.3438 1375.5461 2789.2774 140.9251 -38.8702 -1270.3900 0.0000 3824.8775 0.0000 8233.7096 0.0000 8233.7096 8233.7096 0.0000 LINE MINIMIZER BRACKET: DX 4.28219e-05 0.00309656 DU -0.00955756 65.8153 DUDX -520.076 73.8926 42144.5 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 1412.6564 1375.4547 2789.3976 140.9044 -38.8706 -1270.7478 0.0000 3824.9051 0.0000 8233.6999 0.0000 8233.6999 8233.6999 0.0000 LINE MINIMIZER BRACKET: DX 3.74964e-05 5.32543e-06 DU -0.00976007 0.00020251 DUDX -520.076 0.0418705 73.8926 LINE MINIMIZER REDUCING GRADIENT FROM 6073.68 TO 6.07368 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 1368.9837 1377.4827 2826.6043 144.9713 -38.9162 -1215.2463 0.0000 3827.4953 0.0000 8291.3749 0.0000 8291.3749 8291.3749 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00325348 DU 0 57.675 DUDX -6073.68 -6073.68 41738.8 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 1405.9992 1374.9926 2788.3177 140.9494 -38.8767 -1264.1879 0.0000 3825.2345 0.0000 8232.4287 0.0000 8232.4287 8232.4287 0.0000 LINE MINIMIZER BRACKET: DX 0.000415124 0.00283836 DU -1.27113 58.9461 DUDX -6073.68 -46.9069 41738.8 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 1401.6297 1374.7983 2788.5525 141.0600 -38.8809 -1259.6176 0.0000 3825.4598 0.0000 8233.0018 0.0000 8233.0018 8233.0018 0.0000 LINE MINIMIZER BRACKET: DX 0.000415124 0.000283836 DU -1.27113 0.57308 DUDX -6073.68 -46.9069 4086.9 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 1405.5556 1374.9687 2788.3055 140.9575 -38.8771 -1263.7340 0.0000 3825.2570 0.0000 8232.4332 0.0000 8232.4332 8232.4332 0.0000 LINE MINIMIZER BRACKET: DX 0.000415124 2.83836e-05 DU -1.27113 0.00452886 DUDX -6073.68 -46.9069 365.98 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 1405.9488 1374.9899 2788.3159 140.9502 -38.8768 -1264.1363 0.0000 3825.2370 0.0000 8232.4286 0.0000 8232.4286 8232.4286 0.0000 LINE MINIMIZER BRACKET: DX 3.22422e-06 2.51593e-05 DU -7.67948e-05 0.00460565 DUDX -46.9069 -0.010647 365.98 LINE MINIMIZER REDUCING GRADIENT FROM 5712.96 TO 5.71296 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 1443.0059 1377.7035 2829.6528 142.5120 -38.9201 -1297.7636 0.0000 3827.8208 0.0000 8284.0113 0.0000 8284.0113 8284.0113 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00329807 DU 0 51.5826 DUDX -5712.96 -5712.96 36873.7 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 1409.9257 1374.6340 2788.1712 140.7108 -38.8828 -1268.9665 0.0000 3825.5815 0.0000 8231.1738 0.0000 8231.1738 8231.1738 0.0000 LINE MINIMIZER BRACKET: DX 0.000441192 0.00285688 DU -1.2548 52.8374 DUDX -5712.96 22.9361 36873.7 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 1409.5144 1374.6596 2788.1063 140.7285 -38.8822 -1268.4882 0.0000 3825.5470 0.0000 8231.1855 0.0000 8231.1855 8231.1855 0.0000 LINE MINIMIZER BRACKET: DX 4.41192e-05 0.00285688 DU -0.0116197 52.8374 DUDX -550.182 22.9361 36873.7 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 1409.8844 1374.6365 2788.1639 140.7125 -38.8828 -1268.9187 0.0000 3825.5780 0.0000 8231.1739 0.0000 8231.1739 8231.1739 0.0000 LINE MINIMIZER BRACKET: DX 4.41192e-06 0.00285688 DU -2.03773e-05 52.8374 DUDX -34.3713 22.9361 36873.7 LINE MINIMIZER REDUCING GRADIENT FROM 5437.37 TO 5.43737 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 1436.9691 1376.3136 2831.3860 144.4865 -38.9109 -1289.2131 0.0000 3828.1448 0.0000 8289.1759 0.0000 8289.1759 8289.1759 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00332532 DU 0 58.002 DUDX -5437.37 -5437.37 40469.9 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 1412.2349 1374.2336 2787.4479 140.7039 -38.8864 -1271.5238 0.0000 3825.8820 0.0000 8230.0920 0.0000 8230.0920 8230.0920 0.0000 LINE MINIMIZER BRACKET: DX 0.000395128 0.00293019 DU -1.08189 59.0839 DUDX -5437.37 -36.2411 40469.9 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 1414.1288 1374.0399 2787.9265 140.7773 -38.8890 -1273.4217 0.0000 3826.1076 0.0000 8230.6695 0.0000 8230.6695 8230.6695 0.0000 LINE MINIMIZER BRACKET: DX 0.000395128 0.000293019 DU -1.08189 0.577499 DUDX -5437.37 -36.2411 3979.52 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 1412.4185 1374.2102 2787.4570 140.7082 -38.8866 -1271.7149 0.0000 3825.9046 0.0000 8230.0968 0.0000 8230.0968 8230.0968 0.0000 LINE MINIMIZER BRACKET: DX 0.000395128 2.93019e-05 DU -1.08189 0.00481115 DUDX -5437.37 -36.2411 364.936 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 1412.2532 1374.2312 2787.4484 140.7043 -38.8864 -1271.5430 0.0000 3825.8843 0.0000 8230.0919 0.0000 8230.0919 8230.0919 0.0000 LINE MINIMIZER BRACKET: DX 2.93019e-06 2.63717e-05 DU -5.35894e-05 0.00486474 DUDX -36.2411 3.87257 364.936 LINE MINIMIZER REDUCING GRADIENT FROM 5451.89 TO 5.45189 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 1379.5473 1369.1444 2823.3612 144.7595 -38.8714 -1229.9956 0.0000 3828.4664 0.0000 8276.4119 0.0000 8276.4119 8276.4119 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00315277 DU 0 46.32 DUDX -5451.89 -5451.89 34700.1 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 1407.0026 1372.9222 2787.0744 140.8350 -38.8846 -1266.2480 0.0000 3826.2326 0.0000 8228.9342 0.0000 8228.9342 8228.9342 0.0000 LINE MINIMIZER BRACKET: DX 0.000426648 0.00272612 DU -1.15768 47.4777 DUDX -5451.89 23.6525 34700.1 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 1407.5161 1373.0444 2787.0373 140.8161 -38.8848 -1266.7820 0.0000 3826.1978 0.0000 8228.9449 0.0000 8228.9449 8228.9449 0.0000 LINE MINIMIZER BRACKET: DX 4.26648e-05 0.00272612 DU -0.0106754 47.4777 DUDX -523.556 23.6525 34700.1 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 1407.0539 1372.9344 2787.0699 140.8331 -38.8846 -1266.3015 0.0000 3826.2291 0.0000 8228.9342 0.0000 8228.9342 8228.9342 0.0000 LINE MINIMIZER BRACKET: DX 4.26648e-06 0.00272612 DU -1.97448e-05 47.4777 DUDX -31.0656 23.6525 34700.1 LINE MINIMIZER REDUCING GRADIENT FROM 5932.53 TO 5.93253 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 1427.7299 1376.5043 2815.7949 141.7710 -38.8871 -1287.7650 0.0000 3828.8194 0.0000 8263.9675 0.0000 8263.9675 8263.9675 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0028065 DU 0 35.0332 DUDX -5932.53 -5932.53 31005.6 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 0.0254007 s/step 0.29399 days/ns 81.1836 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 1409.6055 1372.8608 2786.6970 140.5971 -38.8853 -1269.9333 0.0000 3826.6451 0.0000 8227.5868 0.0000 8227.5868 8227.5868 0.0000 LINE MINIMIZER BRACKET: DX 0.000452057 0.00235444 DU -1.34744 36.3807 DUDX -5932.53 -26.508 31005.6 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 1411.0527 1372.9211 2787.2581 140.5333 -38.8857 -1271.7981 0.0000 3826.8619 0.0000 8227.9433 0.0000 8227.9433 8227.9433 0.0000 LINE MINIMIZER BRACKET: DX 0.000452057 0.000235444 DU -1.34744 0.356497 DUDX -5932.53 -26.508 3055.52 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 1409.7466 1372.8637 2786.7298 140.5889 -38.8854 -1270.1206 0.0000 3826.6668 0.0000 8227.5898 0.0000 8227.5898 8227.5898 0.0000 LINE MINIMIZER BRACKET: DX 0.000452057 2.35444e-05 DU -1.34744 0.00301894 DUDX -5932.53 -26.508 281.494 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 1409.6196 1372.8610 2786.7000 140.5962 -38.8853 -1269.9520 0.0000 3826.6473 0.0000 8227.5868 0.0000 8227.5868 8227.5868 0.0000 LINE MINIMIZER BRACKET: DX 2.35444e-06 2.119e-05 DU -1.13422e-05 0.00303029 DUDX -26.508 4.29021 281.494 LINE MINIMIZER REDUCING GRADIENT FROM 6346.45 TO 6.34645 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 1434.6228 1374.4297 2814.4582 142.0835 -38.8680 -1292.7299 0.0000 3829.2516 0.0000 8263.2478 0.0000 8263.2478 8263.2478 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00252043 DU 0 35.661 DUDX -6346.45 -6346.45 34522 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 1412.6945 1372.5106 2786.2088 140.4419 -38.8829 -1273.6678 0.0000 3827.0493 0.0000 8226.3543 0.0000 8226.3543 8226.3543 0.0000 LINE MINIMIZER BRACKET: DX 0.000390232 0.0021302 DU -1.23248 36.8935 DUDX -6346.45 27.1398 34522 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 1412.3739 1372.5359 2786.1784 140.4510 -38.8832 -1273.2993 0.0000 3827.0090 0.0000 8226.3657 0.0000 8226.3657 8226.3657 0.0000 LINE MINIMIZER BRACKET: DX 3.90232e-05 0.0021302 DU -0.0113671 36.8935 DUDX -609.514 27.1398 34522 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 1412.6623 1372.5130 2786.2049 140.4427 -38.8830 -1273.6309 0.0000 3827.0452 0.0000 8226.3543 0.0000 8226.3543 8226.3543 0.0000 LINE MINIMIZER BRACKET: DX 3.90232e-06 0.0021302 DU -1.10314e-05 36.8935 DUDX -36.5194 27.1398 34522 LINE MINIMIZER REDUCING GRADIENT FROM 5437.51 TO 5.43751 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 1382.1964 1368.8124 2816.6587 144.1385 -38.8832 -1234.9250 0.0000 3829.6510 0.0000 8267.6488 0.0000 8267.6488 8267.6488 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00285092 DU 0 41.2945 DUDX -5437.51 -5437.51 34574 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 1407.7052 1371.5526 2785.6628 140.5584 -38.8833 -1268.7067 0.0000 3827.3998 0.0000 8225.2888 0.0000 8225.2888 8225.2888 0.0000 LINE MINIMIZER BRACKET: DX 0.000389062 0.00246185 DU -1.06549 42.36 DUDX -5437.51 -37.1068 34574 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 1404.6986 1371.0191 2786.0813 140.6953 -38.8834 -1265.5339 0.0000 3827.6243 0.0000 8225.7013 0.0000 8225.7013 8225.7013 0.0000 LINE MINIMIZER BRACKET: DX 0.000389062 0.000246185 DU -1.06549 0.412448 DUDX -5437.51 -37.1068 3389.04 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 1407.4000 1371.4967 2785.6781 140.5699 -38.8833 -1268.3914 0.0000 3827.4222 0.0000 8225.2921 0.0000 8225.2921 8225.2921 0.0000 LINE MINIMIZER BRACKET: DX 0.000389062 2.46185e-05 DU -1.06549 0.00330623 DUDX -5437.51 -37.1068 305.174 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 1407.6721 1371.5465 2785.6642 140.5596 -38.8833 -1268.6726 0.0000 3827.4022 0.0000 8225.2888 0.0000 8225.2888 8225.2888 0.0000 LINE MINIMIZER BRACKET: DX 2.66478e-06 2.19538e-05 DU -4.26087e-05 0.00334884 DUDX -37.1068 -0.0607393 305.174 LINE MINIMIZER REDUCING GRADIENT FROM 4730.91 TO 4.73091 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 1422.0092 1372.1643 2810.0804 143.3639 -38.8767 -1282.4882 0.0000 3830.0120 0.0000 8256.2650 0.0000 8256.2650 8256.2650 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00312571 DU 0 30.9762 DUDX -4730.91 -4730.91 24483.7 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 1409.3967 1371.2548 2784.9364 140.6620 -38.8825 -1271.0922 0.0000 3827.8226 0.0000 8224.0977 0.0000 8224.0977 8224.0977 0.0000 LINE MINIMIZER BRACKET: DX 0.000505001 0.00262071 DU -1.19105 32.1672 DUDX -4730.91 13.1303 24483.7 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 1409.2140 1371.2772 2784.9277 140.6457 -38.8826 -1270.8535 0.0000 3827.7805 0.0000 8224.1091 0.0000 8224.1091 8224.1091 0.0000 LINE MINIMIZER BRACKET: DX 5.05001e-05 0.00262071 DU -0.0113046 32.1672 DUDX -461.095 13.1303 24483.7 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 1409.3783 1371.2570 2784.9347 140.6603 -38.8825 -1271.0684 0.0000 3827.8184 0.0000 8224.0978 0.0000 8224.0978 8224.0978 0.0000 LINE MINIMIZER BRACKET: DX 5.05001e-06 0.00262071 DU -4.71623e-05 32.1672 DUDX -34.2909 13.1303 24483.7 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 1409.3913 1371.2554 2784.9359 140.6615 -38.8825 -1271.0853 0.0000 3827.8214 0.0000 8224.0977 0.0000 8224.0977 8224.0977 0.0000 LINE MINIMIZER BRACKET: DX 3.57448e-06 1.47553e-06 DU -5.95167e-05 1.23545e-05 DUDX -34.2909 -0.725291 13.1303 LINE MINIMIZER REDUCING GRADIENT FROM 7690.62 TO 7.69062 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 1428.7631 1369.5151 2802.8029 141.0986 -38.9125 -1292.4869 0.0000 3830.4142 0.0000 8241.1944 0.0000 8241.1944 8241.1944 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00202944 DU 0 17.0967 DUDX -7690.62 -7690.62 24569.7 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 1413.3811 1370.3966 2784.9102 140.4424 -38.8901 -1276.4450 0.0000 3828.4384 0.0000 8222.2336 0.0000 8222.2336 8222.2336 0.0000 LINE MINIMIZER BRACKET: DX 0.00048426 0.00154518 DU -1.86414 18.9608 DUDX -7690.62 -7.617 24569.7 LINE MINIMIZER REDUCING GRADIENT FROM 9772.57 TO 9.77257 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 1391.0172 1369.0440 2793.5258 142.0979 -38.9013 -1254.0393 0.0000 3831.0233 0.0000 8233.7676 0.0000 8233.7676 8233.7676 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00156695 DU 0 11.534 DUDX -9772.57 -9772.57 24508.1 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 1406.3890 1369.5567 2783.5150 140.6115 -38.8937 -1270.3043 0.0000 3829.1738 0.0000 8220.0480 0.0000 8220.0480 8220.0480 0.0000 LINE MINIMIZER BRACKET: DX 0.00044688 0.00112007 DU -2.18562 13.7196 DUDX -9772.57 -6.90741 24508.1 LINE MINIMIZER REDUCING GRADIENT FROM 10272.5 TO 10.2725 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 1415.0545 1367.9402 2797.1762 141.9398 -38.9303 -1282.0299 0.0000 3831.7503 0.0000 8232.9009 0.0000 8232.9009 8232.9009 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146377 DU 0 12.8529 DUDX -10272.5 -10272.5 27808.2 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 1408.2237 1368.7132 2783.0707 140.6529 -38.9040 -1273.5993 0.0000 3829.8666 0.0000 8218.0237 0.0000 8218.0237 8218.0237 0.0000 LINE MINIMIZER BRACKET: DX 0.000394594 0.00106918 DU -2.02424 14.8772 DUDX -10272.5 9.62483 27808.2 LINE MINIMIZER REDUCING GRADIENT FROM 9163.7 TO 9.1637 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 1423.7633 1368.1500 2794.5470 142.4551 -38.9192 -1291.0761 0.0000 3832.4537 0.0000 8231.3738 0.0000 8231.3738 8231.3738 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160804 DU 0 13.3501 DUDX -9163.7 -9163.7 25758 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 1411.6985 1368.1496 2782.1253 140.8165 -38.9084 -1278.3350 0.0000 3830.5435 0.0000 8216.0901 0.0000 8216.0901 8216.0901 0.0000 LINE MINIMIZER BRACKET: DX 0.00042184 0.0011862 DU -1.93366 15.2837 DUDX -9163.7 -2.37437 25758 LINE MINIMIZER REDUCING GRADIENT FROM 8907.01 TO 8.90701 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 1393.2814 1365.0163 2795.1278 141.5622 -38.9379 -1258.9768 0.0000 3833.1478 0.0000 8230.2208 0.0000 8230.2208 8230.2208 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162797 DU 0 14.1307 DUDX -8907.01 -8907.01 26332.9 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 1406.4615 1366.9590 2781.4794 140.6923 -38.9163 -1273.6275 0.0000 3831.2013 0.0000 8214.2498 0.0000 8214.2498 8214.2498 0.0000 LINE MINIMIZER BRACKET: DX 0.000412247 0.00121572 DU -1.84031 15.971 DUDX -8907.01 -18.4972 26332.9 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 1404.9912 1366.6593 2781.7976 140.6963 -38.9186 -1272.2143 0.0000 3831.3955 0.0000 8214.4070 0.0000 8214.4070 8214.4070 0.0000 LINE MINIMIZER BRACKET: DX 0.000412247 0.000121572 DU -1.84031 0.157278 DUDX -8907.01 -18.4972 2606.33 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 1406.3129 1366.9280 2781.5008 140.6919 -38.9165 -1273.4867 0.0000 3831.2207 0.0000 8214.2511 0.0000 8214.2511 8214.2511 0.0000 LINE MINIMIZER BRACKET: DX 0.000412247 1.21572e-05 DU -1.84031 0.00136525 DUDX -8907.01 -18.4972 243.902 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 1406.4466 1366.9559 2781.4815 140.6923 -38.9163 -1273.6134 0.0000 3831.2033 0.0000 8214.2498 0.0000 8214.2498 8214.2498 0.0000 LINE MINIMIZER BRACKET: DX 1.21572e-06 1.09415e-05 DU -7.52526e-06 0.00137277 DUDX -18.4972 7.74184 243.902 LINE MINIMIZER REDUCING GRADIENT FROM 8096.51 TO 8.09651 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 1418.3832 1363.7805 2796.6838 141.2620 -38.9260 -1286.0162 0.0000 3833.8332 0.0000 8229.0006 0.0000 8229.0006 8229.0006 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00175813 DU 0 14.7509 DUDX -8096.51 -8096.51 24757 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 1408.8526 1365.8036 2781.2616 140.5307 -38.9191 -1276.8656 0.0000 3831.8474 0.0000 8212.5112 0.0000 8212.5112 8212.5112 0.0000 LINE MINIMIZER BRACKET: DX 0.000431705 0.00132642 DU -1.73854 16.4894 DUDX -8096.51 35.7643 24757 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 1408.5966 1365.9080 2781.1670 140.5380 -38.9188 -1276.5465 0.0000 3831.7829 0.0000 8212.5272 0.0000 8212.5272 8212.5272 0.0000 LINE MINIMIZER BRACKET: DX 4.31705e-05 0.00132642 DU -0.0159818 16.4894 DUDX -775.817 35.7643 24757 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 1408.8268 1365.8139 2781.2510 140.5314 -38.9190 -1276.8337 0.0000 3831.8409 0.0000 8212.5112 0.0000 8212.5112 8212.5112 0.0000 LINE MINIMIZER BRACKET: DX 4.31705e-06 0.00132642 DU -1.85131e-05 16.4894 DUDX -45.3801 35.7643 24757 LINE MINIMIZER REDUCING GRADIENT FROM 8841.68 TO 8.84168 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 1414.9397 1366.4021 2793.8336 142.0759 -38.9386 -1285.2856 0.0000 3834.4817 0.0000 8227.5089 0.0000 8227.5089 8227.5089 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00159608 DU 0 14.9976 DUDX -8841.68 -8841.68 27823.9 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 1409.7308 1365.5613 2780.3855 140.6213 -38.9242 -1279.0659 0.0000 3832.4794 0.0000 8210.7882 0.0000 8210.7882 8210.7882 0.0000 LINE MINIMIZER BRACKET: DX 0.000386881 0.0012092 DU -1.72308 16.7207 DUDX -8841.68 -57.1819 27823.9 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 1410.0891 1365.5343 2780.6236 140.6868 -38.9258 -1279.7393 0.0000 3832.6792 0.0000 8210.9479 0.0000 8210.9479 8210.9479 0.0000 LINE MINIMIZER BRACKET: DX 0.000386881 0.00012092 DU -1.72308 0.159754 DUDX -8841.68 -57.1819 2700.4 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 1409.7650 1365.5575 2780.3983 140.6270 -38.9244 -1279.1337 0.0000 3832.4994 0.0000 8210.7891 0.0000 8210.7891 8210.7891 0.0000 LINE MINIMIZER BRACKET: DX 0.000386881 1.2092e-05 DU -1.72308 0.000973448 DUDX -8841.68 -57.1819 218.29 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 1409.7378 1365.5605 2780.3879 140.6225 -38.9242 -1279.0800 0.0000 3832.4836 0.0000 8210.7881 0.0000 8210.7881 8210.7881 0.0000 LINE MINIMIZER BRACKET: DX 2.51096e-06 9.58105e-06 DU -7.76763e-05 0.00105112 DUDX -57.1819 0.0159279 218.29 LINE MINIMIZER REDUCING GRADIENT FROM 8203.2 TO 8.2032 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 1397.6174 1364.8423 2794.7757 141.6530 -38.9323 -1267.9649 0.0000 3835.1351 0.0000 8227.1264 0.0000 8227.1264 8227.1264 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00168456 DU 0 16.3383 DUDX -8203.2 -8203.2 27524.2 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 1406.4167 1364.9982 2779.8305 140.5506 -38.9264 -1276.7489 0.0000 3833.0895 0.0000 8209.2101 0.0000 8209.2101 8209.2101 0.0000 LINE MINIMIZER BRACKET: DX 0.000385955 0.0012986 DU -1.57799 17.9163 DUDX -8203.2 22.1107 27524.2 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 1406.7343 1365.0438 2779.7825 140.5496 -38.9262 -1276.9877 0.0000 3833.0289 0.0000 8209.2251 0.0000 8209.2251 8209.2251 0.0000 LINE MINIMIZER BRACKET: DX 3.85955e-05 0.0012986 DU -0.014993 17.9163 DUDX -799.44 22.1107 27524.2 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 1406.4483 1365.0026 2779.8246 140.5505 -38.9264 -1276.7728 0.0000 3833.0834 0.0000 8209.2101 0.0000 8209.2101 8209.2101 0.0000 LINE MINIMIZER BRACKET: DX 3.85955e-06 0.0012986 DU -6.28609e-05 17.9163 DUDX -60.0361 22.1107 27524.2 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 1406.4258 1364.9994 2779.8288 140.5506 -38.9264 -1276.7558 0.0000 3833.0878 0.0000 8209.2101 0.0000 8209.2101 8209.2101 0.0000 LINE MINIMIZER BRACKET: DX 2.74832e-06 1.11123e-06 DU -8.03615e-05 1.75006e-05 DUDX -60.0361 -1.54049 22.1107 LINE MINIMIZER REDUCING GRADIENT FROM 6489.09 TO 6.48909 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 1418.2101 1365.4749 2793.9922 142.2512 -38.9465 -1289.8199 0.0000 3835.7324 0.0000 8226.8943 0.0000 8226.8943 8226.8943 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00209082 DU 0 17.6842 DUDX -6489.09 -6489.09 23518.8 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 1408.3940 1364.7156 2779.0327 140.6206 -38.9312 -1279.7626 0.0000 3833.6603 0.0000 8207.7293 0.0000 8207.7293 8207.7293 0.0000 LINE MINIMIZER BRACKET: DX 0.000453849 0.00163697 DU -1.48074 19.165 DUDX -6489.09 -31.8505 23518.8 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 1409.1839 1364.6659 2779.2685 140.6866 -38.9329 -1280.8237 0.0000 3833.8670 0.0000 8207.9152 0.0000 8207.9152 8207.9152 0.0000 LINE MINIMIZER BRACKET: DX 0.000453849 0.000163697 DU -1.48074 0.185914 DUDX -6489.09 -31.8505 2303.95 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 1408.4710 1364.7093 2779.0438 140.6262 -38.9314 -1279.8693 0.0000 3833.6810 0.0000 8207.7307 0.0000 8207.7307 8207.7307 0.0000 LINE MINIMIZER BRACKET: DX 0.000453849 1.63697e-05 DU -1.48074 0.00138832 DUDX -6489.09 -31.8505 201.555 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 1408.4045 1364.7147 2779.0341 140.6213 -38.9312 -1279.7772 0.0000 3833.6631 0.0000 8207.7293 0.0000 8207.7293 8207.7293 0.0000 LINE MINIMIZER BRACKET: DX 2.2346e-06 1.41351e-05 DU -3.47096e-05 0.00142303 DUDX -31.8505 0.00908188 201.555 LINE MINIMIZER REDUCING GRADIENT FROM 7051.77 TO 7.05177 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 1409.0639 1362.2282 2798.8680 141.0148 -38.9398 -1281.1680 0.0000 3836.3028 0.0000 8227.3699 0.0000 8227.3699 8227.3699 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00189293 DU 0 19.6406 DUDX -7051.77 -7051.77 27722.4 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 1407.9659 1363.8332 2779.0510 140.3988 -38.9333 -1280.1286 0.0000 3834.1958 0.0000 8206.3828 0.0000 8206.3828 8206.3828 0.0000 LINE MINIMIZER BRACKET: DX 0.000382972 0.00150996 DU -1.34653 20.9871 DUDX -7051.77 17.6293 27722.4 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 1407.9967 1363.9128 2778.9576 140.4142 -38.9331 -1280.0950 0.0000 3834.1425 0.0000 8206.3956 0.0000 8206.3956 8206.3956 0.0000 LINE MINIMIZER BRACKET: DX 3.82972e-05 0.00150996 DU -0.0128524 20.9871 DUDX -688.772 17.6293 27722.4 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 1407.9688 1363.8411 2779.0407 140.4003 -38.9333 -1280.1253 0.0000 3834.1904 0.0000 8206.3828 0.0000 8206.3828 8206.3828 0.0000 LINE MINIMIZER BRACKET: DX 3.82972e-06 0.00150996 DU -7.1357e-05 20.9871 DUDX -53.0066 17.6293 27722.4 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 1407.9666 1363.8352 2779.0485 140.3991 -38.9333 -1280.1278 0.0000 3834.1945 0.0000 8206.3828 0.0000 8206.3828 8206.3828 0.0000 LINE MINIMIZER BRACKET: DX 9.30942e-07 0.00150996 DU -2.31356e-06 20.9871 DUDX 0.458918 17.6293 27722.4 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 1407.9659 1363.8332 2779.0510 140.3988 -38.9333 -1280.1286 0.0000 3834.1958 0.0000 8206.3828 0.0000 8206.3828 8206.3828 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6550.19 TO 6.55019 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 1399.5244 1365.4247 2794.4434 141.6903 -38.9716 -1273.1989 0.0000 3836.8169 0.0000 8225.7293 0.0000 8225.7293 8225.7293 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020002 DU 0 19.3465 DUDX -6550.19 -6550.19 25982.7 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 1405.7845 1363.8160 2778.2013 140.3650 -38.9414 -1278.8944 0.0000 3834.7235 0.0000 8205.0546 0.0000 8205.0546 8205.0546 0.0000 LINE MINIMIZER BRACKET: DX 0.000403814 0.00159639 DU -1.32821 20.6747 DUDX -6550.19 -24.8131 25982.7 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 1404.9887 1363.8565 2778.4148 140.3929 -38.9445 -1278.3838 0.0000 3834.9323 0.0000 8205.2569 0.0000 8205.2569 8205.2569 0.0000 LINE MINIMIZER BRACKET: DX 0.000403814 0.000159639 DU -1.32821 0.202362 DUDX -6550.19 -24.8131 2560.7 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 1405.7033 1363.8189 2778.2086 140.3668 -38.9417 -1278.8440 0.0000 3834.7444 0.0000 8205.0562 0.0000 8205.0562 8205.0562 0.0000 LINE MINIMIZER BRACKET: DX 0.000403814 1.59639e-05 DU -1.32821 0.00165693 DUDX -6550.19 -24.8131 233.582 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 1405.7764 1363.8163 2778.2019 140.3652 -38.9414 -1278.8894 0.0000 3834.7256 0.0000 8205.0545 0.0000 8205.0545 8205.0545 0.0000 LINE MINIMIZER BRACKET: DX 1.59639e-06 1.43675e-05 DU -2.58427e-05 0.00168278 DUDX -24.8131 1.02489 233.582 LINE MINIMIZER REDUCING GRADIENT FROM 6480.02 TO 6.48002 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 1419.4615 1362.2817 2792.8449 141.9078 -38.9814 -1295.8923 0.0000 3837.3427 0.0000 8218.9649 0.0000 8218.9649 8218.9649 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00199655 DU 0 13.9103 DUDX -6480.02 -6480.02 20335.8 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 1408.5250 1363.0682 2778.2087 140.4518 -38.9515 -1283.1541 0.0000 3835.3546 0.0000 8203.5026 0.0000 8203.5026 8203.5026 0.0000 LINE MINIMIZER BRACKET: DX 0.000481054 0.00151549 DU -1.55188 15.4622 DUDX -6480.02 23.3639 20335.8 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 1408.2345 1363.1322 2778.1068 140.4350 -38.9505 -1282.7325 0.0000 3835.2916 0.0000 8203.5171 0.0000 8203.5171 8203.5171 0.0000 LINE MINIMIZER BRACKET: DX 4.81054e-05 0.00151549 DU -0.0144789 15.4622 DUDX -625.768 23.3639 20335.8 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 1408.4958 1363.0745 2778.1975 140.4500 -38.9514 -1283.1120 0.0000 3835.3482 0.0000 8203.5027 0.0000 8203.5027 8203.5027 0.0000 LINE MINIMIZER BRACKET: DX 4.81054e-06 0.00151549 DU -3.1716e-05 15.4622 DUDX -41.538 23.3639 20335.8 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 1408.5136 1363.0707 2778.2043 140.4511 -38.9514 -1283.1377 0.0000 3835.3521 0.0000 8203.5026 0.0000 8203.5026 8203.5026 0.0000 LINE MINIMIZER BRACKET: DX 2.93463e-06 1.87591e-06 DU -6.97378e-05 3.80219e-05 DUDX -41.538 -1.94484 23.3639 LINE MINIMIZER REDUCING GRADIENT FROM 7930.74 TO 7.93074 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 1402.0391 1362.7932 2787.0445 142.5616 -38.9811 -1278.1554 0.0000 3837.9639 0.0000 8215.2659 0.0000 8215.2659 8215.2659 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161527 DU 0 11.7633 DUDX -7930.74 -7930.74 22589.5 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 1406.3682 1362.6146 2777.0351 140.7351 -38.9596 -1281.9991 0.0000 3836.0311 0.0000 8201.8254 0.0000 8201.8254 8201.8254 0.0000 LINE MINIMIZER BRACKET: DX 0.000421023 0.00119425 DU -1.67718 13.4405 DUDX -7930.74 -30.1387 22589.5 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 1405.8182 1362.5346 2777.1470 140.8499 -38.9619 -1281.6557 0.0000 3836.2240 0.0000 8201.9560 0.0000 8201.9560 8201.9560 0.0000 LINE MINIMIZER BRACKET: DX 0.000421023 0.000119425 DU -1.67718 0.130613 DUDX -7930.74 -30.1387 2218.06 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 1406.3120 1362.6056 2777.0375 140.7459 -38.9599 -1281.9652 0.0000 3836.0504 0.0000 8201.8264 0.0000 8201.8264 8201.8264 0.0000 LINE MINIMIZER BRACKET: DX 0.000421023 1.19425e-05 DU -1.67718 0.000988058 DUDX -7930.74 -30.1387 194.532 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 1406.3607 1362.6134 2777.0353 140.7365 -38.9597 -1281.9946 0.0000 3836.0337 0.0000 8201.8254 0.0000 8201.8254 8201.8254 0.0000 LINE MINIMIZER BRACKET: DX 1.5944e-06 1.03481e-05 DU -2.01527e-05 0.00100821 DUDX -30.1387 -0.145598 194.532 LINE MINIMIZER REDUCING GRADIENT FROM 8030.78 TO 8.03078 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 1396.9939 1360.5238 2790.3918 140.0414 -38.9712 -1274.3216 0.0000 3838.6627 0.0000 8213.3208 0.0000 8213.3208 8213.3208 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00158225 DU 0 11.4954 DUDX -8030.78 -8030.78 22522.3 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 1403.4222 1361.6779 2777.1831 140.2909 -38.9632 -1280.1724 0.0000 3836.7221 0.0000 8200.1607 0.0000 8200.1607 8200.1607 0.0000 LINE MINIMIZER BRACKET: DX 0.000415361 0.00116689 DU -1.66475 13.1602 DUDX -8030.78 11.8838 22522.3 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 1403.7008 1361.7591 2777.0603 140.3270 -38.9628 -1280.3607 0.0000 3836.6532 0.0000 8200.1768 0.0000 8200.1768 8200.1768 0.0000 LINE MINIMIZER BRACKET: DX 4.15361e-05 0.00116689 DU -0.0161924 13.1602 DUDX -791.629 11.8838 22522.3 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 1403.4499 1361.6859 2777.1698 140.2944 -38.9631 -1280.1913 0.0000 3836.7152 0.0000 8200.1608 0.0000 8200.1608 8200.1608 0.0000 LINE MINIMIZER BRACKET: DX 4.15361e-06 0.00116689 DU -0.000122248 13.1602 DUDX -68.4611 11.8838 22522.3 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 1403.4261 1361.6791 2777.1812 140.2914 -38.9632 -1280.1751 0.0000 3836.7211 0.0000 8200.1606 0.0000 8200.1606 8200.1606 0.0000 LINE MINIMIZER BRACKET: DX 3.55625e-06 5.97363e-07 DU -0.000132534 1.02854e-05 DUDX -68.4611 0.328904 11.8838 LINE MINIMIZER REDUCING GRADIENT FROM 7162.69 TO 7.16269 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 1427.5048 1363.4369 2789.3058 141.5785 -38.9837 -1306.4865 0.0000 3839.3643 0.0000 8215.7201 0.0000 8215.7201 8215.7201 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017625 DU 0 15.5595 DUDX -7162.69 -7162.69 24942.3 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 1408.2483 1361.7058 2776.4140 140.3113 -38.9682 -1286.2841 0.0000 3837.3115 0.0000 8198.7387 0.0000 8198.7387 8198.7387 0.0000 LINE MINIMIZER BRACKET: DX 0.000394736 0.00136777 DU -1.42197 16.9815 DUDX -7162.69 -36.3555 24942.3 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 1409.9956 1361.7645 2776.6136 140.3543 -38.9699 -1288.3714 0.0000 3837.5163 0.0000 8198.9031 0.0000 8198.9031 8198.9031 0.0000 LINE MINIMIZER BRACKET: DX 0.000394736 0.000136777 DU -1.42197 0.16441 DUDX -7162.69 -36.3555 2441.18 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 1408.4213 1361.7105 2776.4231 140.3148 -38.9684 -1286.4935 0.0000 3837.3320 0.0000 8198.7399 0.0000 8198.7399 8198.7399 0.0000 LINE MINIMIZER BRACKET: DX 0.000394736 1.36777e-05 DU -1.42197 0.00120609 DUDX -7162.69 -36.3555 211.197 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 1408.2736 1361.7064 2776.4152 140.3118 -38.9682 -1286.3146 0.0000 3837.3145 0.0000 8198.7386 0.0000 8198.7386 8198.7386 0.0000 LINE MINIMIZER BRACKET: DX 1.99646e-06 1.16812e-05 DU -3.11383e-05 0.00123723 DUDX -36.3555 -0.224224 211.197 LINE MINIMIZER REDUCING GRADIENT FROM 5943.6 TO 5.9436 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 1393.1477 1359.2578 2793.2411 142.2039 -38.9923 -1270.1252 0.0000 3839.9960 0.0000 8218.7289 0.0000 8218.7289 8218.7289 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00211006 DU 0 19.9903 DUDX -5943.6 -5943.6 24755.7 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 1404.8754 1360.8860 2775.9165 140.3874 -38.9732 -1283.3838 0.0000 3837.8299 0.0000 8197.5381 0.0000 8197.5381 8197.5381 0.0000 LINE MINIMIZER BRACKET: DX 0.000406728 0.00170333 DU -1.20052 21.1908 DUDX -5943.6 35.7664 24755.7 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 1405.2049 1360.9606 2775.8850 140.3736 -38.9727 -1283.6809 0.0000 3837.7784 0.0000 8197.5488 0.0000 8197.5488 8197.5488 0.0000 LINE MINIMIZER BRACKET: DX 4.06728e-05 0.00170333 DU -0.0106798 21.1908 DUDX -560.977 35.7664 24755.7 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 1404.9082 1360.8934 2775.9125 140.3860 -38.9732 -1283.4136 0.0000 3837.8248 0.0000 8197.5381 0.0000 8197.5381 8197.5381 0.0000 LINE MINIMIZER BRACKET: DX 3.66055e-05 4.06728e-06 DU -0.0107054 2.55526e-05 DUDX -560.977 -23.8972 35.7664 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 1404.8952 1360.8904 2775.9141 140.3865 -38.9732 -1283.4018 0.0000 3837.8268 0.0000 8197.5381 0.0000 8197.5381 8197.5381 0.0000 LINE MINIMIZER BRACKET: DX 1.6103e-06 2.45698e-06 DU -1.77601e-05 4.33127e-05 DUDX -23.8972 -0.275202 35.7664 LINE MINIMIZER REDUCING GRADIENT FROM 5655.07 TO 5.65507 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 1398.4532 1360.6675 2793.6256 142.7674 -39.0042 -1277.0775 0.0000 3840.5276 0.0000 8219.9596 0.0000 8219.9596 8219.9596 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220272 DU 0 22.4215 DUDX -5655.07 -5655.07 26156.3 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 1403.1925 1360.4954 2775.2374 140.5424 -38.9791 -1282.3791 0.0000 3838.3078 0.0000 8196.4173 0.0000 8196.4173 8196.4173 0.0000 LINE MINIMIZER BRACKET: DX 0.000393345 0.00180937 DU -1.12079 23.5423 DUDX -5655.07 -39.7952 26156.3 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 1402.4900 1360.3657 2775.4809 140.6536 -38.9818 -1281.8931 0.0000 3838.5292 0.0000 8196.6445 0.0000 8196.6445 8196.6445 0.0000 LINE MINIMIZER BRACKET: DX 0.000393345 0.000180937 DU -1.12079 0.227169 DUDX -5655.07 -39.7952 2552.1 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 1403.1200 1360.4810 2775.2460 140.5524 -38.9794 -1282.3309 0.0000 3838.3299 0.0000 8196.4189 0.0000 8196.4189 8196.4189 0.0000 LINE MINIMIZER BRACKET: DX 0.000393345 1.80937e-05 DU -1.12079 0.00161353 DUDX -5655.07 -39.7952 219.116 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 1403.1813 1360.4932 2775.2385 140.5439 -38.9792 -1282.3716 0.0000 3838.3112 0.0000 8196.4172 0.0000 8196.4172 8196.4172 0.0000 LINE MINIMIZER BRACKET: DX 2.79149e-06 1.53023e-05 DU -5.6171e-05 0.0016697 DUDX -39.7952 0.14549 219.116 LINE MINIMIZER REDUCING GRADIENT FROM 5725.8 TO 5.7258 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 1427.9717 1360.8858 2796.7768 140.1151 -38.9797 -1309.2147 0.0000 3841.0395 0.0000 8218.5944 0.0000 8218.5944 8218.5944 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00216186 DU 0 22.1772 DUDX -5725.8 -5725.8 26110 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 1407.0791 1360.2011 2775.3891 140.1687 -38.9797 -1287.3412 0.0000 3838.7984 0.0000 8195.3156 0.0000 8195.3156 8195.3156 0.0000 LINE MINIMIZER BRACKET: DX 0.000387208 0.00177465 DU -1.10165 23.2788 DUDX -5725.8 31.7731 26110 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 1406.6786 1360.2233 2775.3007 140.2004 -38.9796 -1286.8475 0.0000 3838.7497 0.0000 8195.3255 0.0000 8195.3255 8195.3255 0.0000 LINE MINIMIZER BRACKET: DX 3.87208e-05 0.00177465 DU -0.00989253 23.2788 DUDX -542.973 31.7731 26110 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 1407.0389 1360.2033 2775.3795 140.1718 -38.9797 -1287.2919 0.0000 3838.7936 0.0000 8195.3156 0.0000 8195.3156 8195.3156 0.0000 LINE MINIMIZER BRACKET: DX 3.48487e-05 3.87208e-06 DU -0.00990684 1.43049e-05 DUDX -542.973 -25.6923 31.7731 LINE MINIMIZER REDUCING GRADIENT FROM 4786.11 TO 4.78611 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 1395.9470 1360.5739 2794.1618 142.8653 -38.9766 -1276.9310 0.0000 3841.5295 0.0000 8219.1700 0.0000 8219.1700 8219.1700 0.0000 LINE MINIMIZER BRACKET: DX 0 0.002581 DU 0 23.8544 DUDX -4786.11 -4786.11 23322.6 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 1404.6415 1359.9066 2774.7548 140.3248 -38.9795 -1285.6483 0.0000 3839.2589 0.0000 8194.2588 0.0000 8194.2588 8194.2588 0.0000 LINE MINIMIZER BRACKET: DX 0.000440284 0.00214072 DU -1.05679 24.9112 DUDX -4786.11 -13.1436 23322.6 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 1403.5511 1359.8159 2775.0178 140.4448 -38.9794 -1284.8310 0.0000 3839.4854 0.0000 8194.5046 0.0000 8194.5046 8194.5046 0.0000 LINE MINIMIZER BRACKET: DX 0.000440284 0.000214072 DU -1.05679 0.245866 DUDX -4786.11 -13.1436 2310.51 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 1404.5303 1359.8959 2774.7644 140.3355 -38.9795 -1285.5671 0.0000 3839.2816 0.0000 8194.2610 0.0000 8194.2610 8194.2610 0.0000 LINE MINIMIZER BRACKET: DX 0.000440284 2.14072e-05 DU -1.05679 0.00221196 DUDX -4786.11 -13.1436 219.128 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 1404.6304 1359.9055 2774.7556 140.3259 -38.9795 -1285.6402 0.0000 3839.2612 0.0000 8194.2588 0.0000 8194.2588 8194.2588 0.0000 LINE MINIMIZER BRACKET: DX 2.14072e-06 1.92665e-05 DU -5.7261e-06 0.00221769 DUDX -13.1436 10.0826 219.128 LINE MINIMIZER REDUCING GRADIENT FROM 5261.95 TO 5.26195 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 0.0241547 s/step 0.279568 days/ns 81.1836 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 1398.8477 1358.6420 2791.2314 141.4065 -38.9700 -1278.9976 0.0000 3842.0138 0.0000 8214.1738 0.0000 8214.1738 8214.1738 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232032 DU 0 19.9151 DUDX -5261.95 -5261.95 22397.3 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 1402.9769 1359.2886 2774.3080 140.2493 -38.9782 -1284.5283 0.0000 3839.7828 0.0000 8193.0991 0.0000 8193.0991 8193.0991 0.0000 LINE MINIMIZER BRACKET: DX 0.000440939 0.00187939 DU -1.15967 21.0747 DUDX -5261.95 2.26146 22397.3 LINE MINIMIZER REDUCING GRADIENT FROM 5784.72 TO 5.78472 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 1423.1116 1360.4760 2790.9713 140.6125 -38.9985 -1306.7286 0.0000 3842.5580 0.0000 8212.0022 0.0000 8212.0022 8212.0022 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0021073 DU 0 18.9031 DUDX -5784.72 -5784.72 23749.2 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 1406.4482 1359.1356 2774.0510 140.0432 -38.9826 -1289.1176 0.0000 3840.3253 0.0000 8191.9031 0.0000 8191.9031 8191.9031 0.0000 LINE MINIMIZER BRACKET: DX 0.000413085 0.00169421 DU -1.19598 20.0991 DUDX -5784.72 -5.51776 23749.2 LINE MINIMIZER REDUCING GRADIENT FROM 5722.24 TO 5.72224 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 1403.5425 1358.5789 2789.3496 141.2353 -38.9942 -1285.6909 0.0000 3843.1375 0.0000 8211.1587 0.0000 8211.1587 8211.1587 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00213136 DU 0 19.2556 DUDX -5722.24 -5722.24 23761.3 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 1405.3127 1358.6186 2773.5495 139.9933 -38.9853 -1288.6354 0.0000 3840.8689 0.0000 8190.7224 0.0000 8190.7224 8190.7224 0.0000 LINE MINIMIZER BRACKET: DX 0.000413241 0.00171811 DU -1.18077 20.4364 DUDX -5722.24 6.75686 23761.3 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 1405.4139 1358.6615 2773.5243 139.9922 -38.9850 -1288.6875 0.0000 3840.8145 0.0000 8190.7339 0.0000 8190.7339 8190.7339 0.0000 LINE MINIMIZER BRACKET: DX 4.13241e-05 0.00171811 DU -0.0115553 20.4364 DUDX -565.942 6.75686 23761.3 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 1405.3227 1358.6228 2773.5463 139.9931 -38.9853 -1288.6407 0.0000 3840.8635 0.0000 8190.7225 0.0000 8190.7225 8190.7225 0.0000 LINE MINIMIZER BRACKET: DX 4.13241e-06 0.00171811 DU -8.6226e-05 20.4364 DUDX -50.5116 6.75686 23761.3 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 1405.3139 1358.6191 2773.5491 139.9933 -38.9853 -1288.6360 0.0000 3840.8683 0.0000 8190.7224 0.0000 8190.7224 8190.7224 0.0000 LINE MINIMIZER BRACKET: DX 3.62699e-06 5.05421e-07 DU -9.34179e-05 7.19195e-06 DUDX -50.5116 -0.247439 6.75686 LINE MINIMIZER REDUCING GRADIENT FROM 4972.6 TO 4.9726 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 1391.9732 1357.2712 2797.8628 140.5884 -39.0149 -1272.6537 0.0000 3843.7283 0.0000 8219.7554 0.0000 8219.7554 8219.7554 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00245542 DU 0 29.033 DUDX -4972.6 -4972.6 28716.3 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 1402.8340 1358.0600 2773.3004 139.7854 -38.9901 -1286.4657 0.0000 3841.2903 0.0000 8189.8143 0.0000 8189.8143 8189.8143 0.0000 LINE MINIMIZER BRACKET: DX 0.000363459 0.00209196 DU -0.908068 29.9411 DUDX -4972.6 -22.4352 28716.3 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 1401.4857 1357.7948 2773.7609 139.7124 -38.9928 -1285.1863 0.0000 3841.5334 0.0000 8190.1081 0.0000 8190.1081 8190.1081 0.0000 LINE MINIMIZER BRACKET: DX 0.000363459 0.000209196 DU -0.908068 0.293809 DUDX -4972.6 -22.4352 2831.99 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 1402.6965 1358.0316 2773.3266 139.7766 -38.9903 -1286.3388 0.0000 3841.3146 0.0000 8189.8168 0.0000 8189.8168 8189.8168 0.0000 LINE MINIMIZER BRACKET: DX 0.000363459 2.09196e-05 DU -0.908068 0.00251602 DUDX -4972.6 -22.4352 262.823 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 1402.8202 1358.0571 2773.3029 139.7845 -38.9901 -1286.4531 0.0000 3841.2927 0.0000 8189.8143 0.0000 8189.8143 8189.8143 0.0000 LINE MINIMIZER BRACKET: DX 2.09196e-06 1.88276e-05 DU -1.38888e-05 0.00252991 DUDX -22.4352 6.08888 262.823 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 1402.8235 1358.0578 2773.3023 139.7847 -38.9901 -1286.4561 0.0000 3841.2921 0.0000 8189.8143 0.0000 8189.8143 8189.8143 0.0000 LINE MINIMIZER BRACKET: DX 1.59158e-06 5.0038e-07 DU -1.393e-05 4.11719e-08 DUDX -22.4352 -0.733873 6.08888 LINE MINIMIZER REDUCING GRADIENT FROM 3938.57 TO 3.93857 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 1430.0685 1358.9778 2802.5943 142.3909 -38.9801 -1314.3755 0.0000 3844.2110 0.0000 8224.8868 0.0000 8224.8868 8224.8868 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00311193 DU 0 35.0725 DUDX -3938.57 -3938.57 26399.8 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 1405.8182 1357.8079 2773.1081 139.8324 -38.9892 -1290.2233 0.0000 3841.6688 0.0000 8189.0230 0.0000 8189.0230 8189.0230 0.0000 LINE MINIMIZER BRACKET: DX 0.000402939 0.00270899 DU -0.791229 35.8637 DUDX -3938.57 11.062 26399.8 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 1405.5116 1357.8280 2773.0739 139.8238 -38.9893 -1289.8486 0.0000 3841.6311 0.0000 8189.0306 0.0000 8189.0306 8189.0306 0.0000 LINE MINIMIZER BRACKET: DX 4.02939e-05 0.00270899 DU -0.00751264 35.8637 DUDX -383.846 11.062 26399.8 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 1405.7875 1357.8099 2773.1042 139.8315 -38.9892 -1290.1858 0.0000 3841.6650 0.0000 8189.0231 0.0000 8189.0231 8189.0231 0.0000 LINE MINIMIZER BRACKET: DX 4.02939e-06 0.00270899 DU -5.1385e-05 35.8637 DUDX -28.4285 11.062 26399.8 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 1405.8111 1357.8084 2773.1072 139.8322 -38.9892 -1290.2146 0.0000 3841.6679 0.0000 8189.0230 0.0000 8189.0230 8189.0230 0.0000 LINE MINIMIZER BRACKET: DX 9.3584e-07 0.00270899 DU -1.71267e-06 35.8637 DUDX 1.89024 11.062 26399.8 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 1405.8182 1357.8079 2773.1081 139.8324 -38.9892 -1290.2233 0.0000 3841.6688 0.0000 8189.0230 0.0000 8189.0230 8189.0230 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3944.72 TO 3.94472 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 1403.6243 1360.2568 2798.1382 141.4752 -38.9951 -1288.8657 0.0000 3844.6359 0.0000 8220.2696 0.0000 8220.2696 8220.2696 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00310713 DU 0 31.2466 DUDX -3944.72 -3944.72 24118.8 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 1404.8999 1357.7517 2772.7634 139.7633 -38.9904 -1290.1168 0.0000 3842.0854 0.0000 8188.1564 0.0000 8188.1564 8188.1564 0.0000 LINE MINIMIZER BRACKET: DX 0.000437707 0.00266943 DU -0.866667 32.1132 DUDX -3944.72 -14.1936 24118.8 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 1404.4379 1357.7821 2773.1733 139.7694 -38.9911 -1290.0383 0.0000 3842.3396 0.0000 8188.4730 0.0000 8188.4730 8188.4730 0.0000 LINE MINIMIZER BRACKET: DX 0.000437707 0.000266943 DU -0.866667 0.316576 DUDX -3944.72 -14.1936 2386.52 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 1404.8504 1357.7526 2772.7832 139.7622 -38.9905 -1290.1094 0.0000 3842.1108 0.0000 8188.1592 0.0000 8188.1592 8188.1592 0.0000 LINE MINIMIZER BRACKET: DX 0.000437707 2.66943e-05 DU -0.866667 0.00282027 DUDX -3944.72 -14.1936 225.749 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 1404.8949 1357.7518 2772.7651 139.7631 -38.9904 -1290.1161 0.0000 3842.0879 0.0000 8188.1564 0.0000 8188.1564 8188.1564 0.0000 LINE MINIMIZER BRACKET: DX 2.66943e-06 2.40248e-05 DU -7.83219e-06 0.0028281 DUDX -14.1936 9.79943 225.749 LINE MINIMIZER REDUCING GRADIENT FROM 3895.16 TO 3.89516 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 1389.1796 1356.9209 2798.9541 142.8782 -38.9741 -1273.7695 0.0000 3845.1148 0.0000 8220.3040 0.0000 8220.3040 8220.3040 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00315694 DU 0 32.1476 DUDX -3895.16 -3895.16 24184.8 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 1402.2348 1357.2357 2772.4360 139.8808 -38.9886 -1287.9955 0.0000 3842.5052 0.0000 8187.3084 0.0000 8187.3084 8187.3084 0.0000 LINE MINIMIZER BRACKET: DX 0.000436728 0.00272021 DU -0.848021 32.9956 DUDX -3895.16 11.225 24184.8 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 1402.4938 1357.2815 2772.4116 139.8645 -38.9888 -1288.2096 0.0000 3842.4634 0.0000 8187.3164 0.0000 8187.3164 8187.3164 0.0000 LINE MINIMIZER BRACKET: DX 4.36728e-05 0.00272021 DU -0.00804638 32.9956 DUDX -379.298 11.225 24184.8 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 1402.2606 1357.2402 2772.4330 139.8791 -38.9886 -1288.0170 0.0000 3842.5010 0.0000 8187.3084 0.0000 8187.3084 8187.3084 0.0000 LINE MINIMIZER BRACKET: DX 4.36728e-06 0.00272021 DU -3.65231e-05 32.9956 DUDX -27.8263 11.225 24184.8 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 1402.2422 1357.2370 2772.4352 139.8803 -38.9886 -1288.0017 0.0000 3842.5040 0.0000 8187.3083 0.0000 8187.3083 8187.3083 0.0000 LINE MINIMIZER BRACKET: DX 3.11592e-06 1.25135e-06 DU -3.82313e-05 1.70823e-06 DUDX -27.8263 0.0357016 11.225 LINE MINIMIZER REDUCING GRADIENT FROM 4225.64 TO 4.22564 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 1423.5814 1358.6440 2801.2601 140.3200 -39.0085 -1309.6137 0.0000 3845.5767 0.0000 8220.7600 0.0000 8220.7600 8220.7600 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00292786 DU 0 33.4517 DUDX -4225.64 -4225.64 27051.2 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 1404.5520 1357.0258 2772.4132 139.6473 -38.9917 -1291.0894 0.0000 3842.9173 0.0000 8186.4745 0.0000 8186.4745 8186.4745 0.0000 LINE MINIMIZER BRACKET: DX 0.00039525 0.00253261 DU -0.833852 34.2855 DUDX -4225.64 5.55975 27051.2 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 1404.3130 1357.0413 2772.3604 139.6664 -38.9914 -1290.7830 0.0000 3842.8760 0.0000 8186.4826 0.0000 8186.4826 8186.4826 0.0000 LINE MINIMIZER BRACKET: DX 3.9525e-05 0.00253261 DU -0.0081295 34.2855 DUDX -417.387 5.55975 27051.2 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 1404.5280 1357.0273 2772.4073 139.6492 -38.9917 -1291.0588 0.0000 3842.9132 0.0000 8186.4745 0.0000 8186.4745 8186.4745 0.0000 LINE MINIMIZER BRACKET: DX 3.9525e-06 0.00253261 DU -5.17957e-05 34.2855 DUDX -36.7334 5.55975 27051.2 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 1404.5484 1357.0261 2772.4123 139.6476 -38.9917 -1291.0848 0.0000 3842.9167 0.0000 8186.4745 0.0000 8186.4745 8186.4745 0.0000 LINE MINIMIZER BRACKET: DX 3.36381e-06 5.88688e-07 DU -5.42017e-05 2.40601e-06 DUDX -36.7334 -0.739403 5.55975 LINE MINIMIZER REDUCING GRADIENT FROM 4155.5 TO 4.1555 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 1407.0321 1358.2571 2795.7032 142.5073 -38.9828 -1292.3027 0.0000 3846.0523 0.0000 8218.2665 0.0000 8218.2665 8218.2665 0.0000 LINE MINIMIZER BRACKET: DX 0 0.002992 DU 0 31.792 DUDX -4155.5 -4155.5 25326.1 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 1404.3107 1356.7709 2771.8625 139.7285 -38.9909 -1291.4345 0.0000 3843.3559 0.0000 8185.6032 0.0000 8185.6032 8185.6032 0.0000 LINE MINIMIZER BRACKET: DX 0.000420577 0.00257142 DU -0.871295 32.6633 DUDX -4155.5 11.5439 25326.1 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 1404.3259 1356.7901 2771.8609 139.7157 -38.9910 -1291.4021 0.0000 3843.3120 0.0000 8185.6115 0.0000 8185.6115 8185.6115 0.0000 LINE MINIMIZER BRACKET: DX 4.20577e-05 0.00257142 DU -0.00828835 32.6633 DUDX -404.987 11.5439 25326.1 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 1404.3122 1356.7728 2771.8618 139.7272 -38.9909 -1291.4312 0.0000 3843.3515 0.0000 8185.6032 0.0000 8185.6032 8185.6032 0.0000 LINE MINIMIZER BRACKET: DX 4.20577e-06 0.00257142 DU -4.86437e-05 32.6633 DUDX -30.1077 11.5439 25326.1 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 1404.3111 1356.7714 2771.8623 139.7282 -38.9909 -1291.4337 0.0000 3843.3548 0.0000 8185.6032 0.0000 8185.6032 8185.6032 0.0000 LINE MINIMIZER BRACKET: DX 3.15533e-06 1.05044e-06 DU -5.43775e-05 5.7338e-06 DUDX -30.1077 1.14096 11.5439 LINE MINIMIZER REDUCING GRADIENT FROM 3772.05 TO 3.77205 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 1394.5512 1353.2056 2803.8220 141.2710 -38.9973 -1277.9122 0.0000 3846.5549 0.0000 8222.4951 0.0000 8222.4951 8222.4951 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00331479 DU 0 36.8919 DUDX -3772.05 -3772.05 26157.4 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 1402.5315 1355.9286 2771.8699 139.6136 -38.9922 -1289.9042 0.0000 3843.7583 0.0000 8184.8054 0.0000 8184.8054 8184.8054 0.0000 LINE MINIMIZER BRACKET: DX 0.000419538 0.00289525 DU -0.797812 37.6897 DUDX -3772.05 -29.0828 26157.4 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 1401.3950 1355.4132 2772.5512 139.5870 -38.9930 -1288.8186 0.0000 3844.0370 0.0000 8185.1719 0.0000 8185.1719 8185.1719 0.0000 LINE MINIMIZER BRACKET: DX 0.000419538 0.000289525 DU -0.797812 0.366481 DUDX -3772.05 -29.0828 2561.8 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 1402.4145 1355.8746 2771.9131 139.6090 -38.9923 -1289.7968 0.0000 3843.7862 0.0000 8184.8083 0.0000 8184.8083 8184.8083 0.0000 LINE MINIMIZER BRACKET: DX 0.000419538 2.89525e-05 DU -0.797812 0.00291287 DUDX -3772.05 -29.0828 229.703 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 1402.5183 1355.9225 2771.8744 139.6131 -38.9922 -1289.8922 0.0000 3843.7614 0.0000 8184.8053 0.0000 8184.8053 8184.8053 0.0000 LINE MINIMIZER BRACKET: DX 3.24624e-06 2.57062e-05 DU -3.3902e-05 0.00294677 DUDX -29.0828 -0.0702021 229.703 LINE MINIMIZER REDUCING GRADIENT FROM 4064.04 TO 4.06404 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 1419.4967 1355.7235 2799.2464 140.7802 -38.9727 -1304.3352 0.0000 3847.0324 0.0000 8218.9714 0.0000 8218.9714 8218.9714 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00309785 DU 0 34.1661 DUDX -4064.04 -4064.04 25958.7 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 1404.2079 1355.4833 2771.5889 139.4771 -38.9901 -1292.0019 0.0000 3844.2001 0.0000 8183.9653 0.0000 8183.9653 8183.9653 0.0000 LINE MINIMIZER BRACKET: DX 0.000417073 0.00268077 DU -0.840036 35.0061 DUDX -4064.04 33.4765 25958.7 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 1404.0306 1355.5215 2771.5611 139.4866 -38.9903 -1291.7932 0.0000 3844.1562 0.0000 8183.9725 0.0000 8183.9725 8183.9725 0.0000 LINE MINIMIZER BRACKET: DX 4.17073e-05 0.00268077 DU -0.00714341 35.0061 DUDX -375.641 33.4765 25958.7 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 1404.1901 1355.4870 2771.5855 139.4780 -38.9901 -1291.9810 0.0000 3844.1957 0.0000 8183.9653 0.0000 8183.9653 8183.9653 0.0000 LINE MINIMIZER BRACKET: DX 3.75366e-05 4.17073e-06 DU -0.00719184 4.84375e-05 DUDX -375.641 -7.42947 33.4765 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 1404.1935 1355.4863 2771.5862 139.4778 -38.9901 -1291.9851 0.0000 3844.1966 0.0000 8183.9653 0.0000 8183.9653 8183.9653 0.0000 LINE MINIMIZER BRACKET: DX 8.13583e-07 3.35715e-06 DU -2.95909e-06 5.13966e-05 DUDX -7.42947 0.550145 33.4765 LINE MINIMIZER REDUCING GRADIENT FROM 4079.26 TO 4.07926 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 1411.1705 1359.5824 2793.8459 143.5962 -38.9779 -1299.7702 0.0000 3847.4829 0.0000 8216.9298 0.0000 8216.9298 8216.9298 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00307207 DU 0 32.9645 DUDX -4079.26 -4079.26 25683.3 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 1404.6153 1355.6429 2770.6048 139.7393 -38.9890 -1293.1664 0.0000 3844.6475 0.0000 8183.0943 0.0000 8183.0943 8183.0943 0.0000 LINE MINIMIZER BRACKET: DX 0.000423095 0.00264898 DU -0.870956 33.8355 DUDX -4079.26 -34.9863 25683.3 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 1404.9667 1355.8071 2770.6411 139.9528 -38.9882 -1293.8882 0.0000 3844.9300 0.0000 8183.4215 0.0000 8183.4215 8183.4215 0.0000 LINE MINIMIZER BRACKET: DX 0.000423095 0.000264898 DU -0.870956 0.327154 DUDX -4079.26 -34.9863 2506.12 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 1404.6474 1355.6570 2770.5858 139.7589 -38.9889 -1293.2392 0.0000 3844.6757 0.0000 8183.0968 0.0000 8183.0968 8183.0968 0.0000 LINE MINIMIZER BRACKET: DX 0.000423095 2.64898e-05 DU -0.870956 0.00244679 DUDX -4079.26 -34.9863 218.797 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 1404.6197 1355.6448 2770.6019 139.7419 -38.9890 -1293.1764 0.0000 3844.6513 0.0000 8183.0943 0.0000 8183.0943 8183.0943 0.0000 LINE MINIMIZER BRACKET: DX 3.6386e-06 2.28512e-05 DU -5.23361e-05 0.00249913 DUDX -34.9863 -0.13115 218.797 LINE MINIMIZER REDUCING GRADIENT FROM 3986.81 TO 3.98681 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 1393.9317 1353.8717 2802.4496 138.9206 -38.9776 -1281.8753 0.0000 3847.8885 0.0000 8216.2092 0.0000 8216.2092 8216.2092 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00305729 DU 0 33.1149 DUDX -3986.81 -3986.81 25431.9 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 1402.6592 1355.0361 2770.9142 139.3312 -38.9879 -1291.7531 0.0000 3845.0851 0.0000 8182.2847 0.0000 8182.2847 8182.2847 0.0000 LINE MINIMIZER BRACKET: DX 0.000411277 0.00264601 DU -0.809519 33.9244 DUDX -3986.81 46.5658 25431.9 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 1402.8479 1355.0918 2770.8264 139.3681 -38.9880 -1291.8968 0.0000 3845.0417 0.0000 8182.2911 0.0000 8182.2911 8182.2911 0.0000 LINE MINIMIZER BRACKET: DX 4.11277e-05 0.00264601 DU -0.00636909 33.9244 DUDX -355.796 46.5658 25431.9 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 1402.6809 1355.0425 2770.9034 139.3354 -38.9879 -1291.7698 0.0000 3845.0801 0.0000 8182.2846 0.0000 8182.2846 8182.2846 0.0000 LINE MINIMIZER BRACKET: DX 3.63738e-05 4.75394e-06 DU -0.00646668 9.75877e-05 DUDX -355.796 0.0672771 46.5658 LINE MINIMIZER REDUCING GRADIENT FROM 4119.14 TO 4.11914 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 1412.0577 1357.0208 2792.3291 141.4302 -38.9718 -1300.8208 0.0000 3848.2594 0.0000 8211.3047 0.0000 8211.3047 8211.3047 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00288584 DU 0 29.02 DUDX -4119.14 -4119.14 24328.3 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 1403.5420 1354.9609 2770.2329 139.3481 -38.9861 -1293.2223 0.0000 3845.5403 0.0000 8181.4157 0.0000 8181.4157 8181.4157 0.0000 LINE MINIMIZER BRACKET: DX 0.000419296 0.00246654 DU -0.868905 29.8889 DUDX -4119.14 -23.4002 24328.3 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 1404.1279 1354.9714 2770.4348 139.4021 -38.9850 -1294.0549 0.0000 3845.8113 0.0000 8181.7077 0.0000 8181.7077 8181.7077 0.0000 LINE MINIMIZER BRACKET: DX 0.000419296 0.000246654 DU -0.868905 0.292007 DUDX -4119.14 -23.4002 2392.02 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 1403.5980 1354.9600 2770.2331 139.3519 -38.9860 -1293.3063 0.0000 3845.5674 0.0000 8181.4181 0.0000 8181.4181 8181.4181 0.0000 LINE MINIMIZER BRACKET: DX 0.000419296 2.46654e-05 DU -0.868905 0.00240156 DUDX -4119.14 -23.4002 217.929 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 1403.5476 1354.9608 2770.2327 139.3485 -38.9861 -1293.2307 0.0000 3845.5430 0.0000 8181.4157 0.0000 8181.4157 8181.4157 0.0000 LINE MINIMIZER BRACKET: DX 2.46654e-06 2.21989e-05 DU -1.82296e-05 0.00241979 DUDX -23.4002 0.730616 217.929 LINE MINIMIZER REDUCING GRADIENT FROM 4290.25 TO 4.29025 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 1409.1156 1354.8576 2790.3085 140.2160 -38.9844 -1298.6885 0.0000 3848.6882 0.0000 8205.5130 0.0000 8205.5130 8205.5130 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00270565 DU 0 24.0973 DUDX -4290.25 -4290.25 22047.8 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 1403.9278 1354.5481 2769.9843 139.2149 -38.9864 -1294.2672 0.0000 3846.0524 0.0000 8180.4740 0.0000 8180.4740 8180.4740 0.0000 LINE MINIMIZER BRACKET: DX 0.00043981 0.00226584 DU -0.941706 25.039 DUDX -4290.25 7.63952 22047.8 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 1403.8806 1354.5825 2769.9475 139.2235 -38.9863 -1294.1662 0.0000 3846.0015 0.0000 8180.4831 0.0000 8180.4831 8180.4831 0.0000 LINE MINIMIZER BRACKET: DX 4.3981e-05 0.00226584 DU -0.00911843 25.039 DUDX -422.063 7.63952 22047.8 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 1403.9230 1354.5515 2769.9800 139.2157 -38.9864 -1294.2571 0.0000 3846.0473 0.0000 8180.4741 0.0000 8180.4741 8180.4741 0.0000 LINE MINIMIZER BRACKET: DX 4.3981e-06 0.00226584 DU -7.11591e-05 25.039 DUDX -35.33 7.63952 22047.8 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 1403.9270 1354.5486 2769.9836 139.2151 -38.9864 -1294.2656 0.0000 3846.0516 0.0000 8180.4740 0.0000 8180.4740 8180.4740 0.0000 LINE MINIMIZER BRACKET: DX 7.05304e-07 0.00226584 DU -5.28101e-06 25.039 DUDX 0.748697 7.63952 22047.8 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 1403.9278 1354.5481 2769.9843 139.2149 -38.9864 -1294.2672 0.0000 3846.0524 0.0000 8180.4740 0.0000 8180.4740 8180.4740 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4500.64 TO 4.50064 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 1393.8283 1358.0697 2784.3624 141.6535 -38.9974 -1283.9477 0.0000 3849.1485 0.0000 8204.1174 0.0000 8204.1174 8204.1174 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00251844 DU 0 23.6434 DUDX -4500.64 -4500.64 23328.7 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 1401.7392 1354.7218 2768.9565 139.3279 -38.9887 -1292.7562 0.0000 3846.5523 0.0000 8179.5528 0.0000 8179.5528 8179.5528 0.0000 LINE MINIMIZER BRACKET: DX 0.000408049 0.00211039 DU -0.921178 24.5645 DUDX -4500.64 -12.9527 23328.7 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 1400.6907 1354.8719 2768.9328 139.4293 -38.9898 -1291.9506 0.0000 3846.8110 0.0000 8179.7953 0.0000 8179.7953 8179.7953 0.0000 LINE MINIMIZER BRACKET: DX 0.000408049 0.000211039 DU -0.921178 0.242497 DUDX -4500.64 -12.9527 2311.43 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 1401.6318 1354.7350 2768.9386 139.3368 -38.9888 -1292.6764 0.0000 3846.5781 0.0000 8179.5550 0.0000 8179.5550 8179.5550 0.0000 LINE MINIMIZER BRACKET: DX 0.000408049 2.11039e-05 DU -0.921178 0.00218871 DUDX -4500.64 -12.9527 219.38 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 1401.7284 1354.7231 2768.9546 139.3288 -38.9887 -1292.7482 0.0000 3846.5548 0.0000 8179.5528 0.0000 8179.5528 8179.5528 0.0000 LINE MINIMIZER BRACKET: DX 0.000408049 2.11039e-06 DU -0.921178 1.36891e-06 DUDX -4500.64 -12.9527 10.2795 LINE MINIMIZER REDUCING GRADIENT FROM 3780.87 TO 3.78087 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 1416.8892 1352.9207 2796.5238 139.2585 -38.9715 -1307.5920 0.0000 3849.6003 0.0000 8208.6291 0.0000 8208.6291 8208.6291 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00292167 DU 0 29.0762 DUDX -3780.87 -3780.87 23579.1 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 1403.3364 1354.1586 2769.2637 139.0404 -38.9868 -1294.9884 0.0000 3846.9725 0.0000 8178.7964 0.0000 8178.7964 8178.7964 0.0000 LINE MINIMIZER BRACKET: DX 0.000402193 0.00251948 DU -0.756391 29.8326 DUDX -3780.87 18.1999 23579.1 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 1403.1687 1354.2105 2769.1824 139.0653 -38.9870 -1294.7673 0.0000 3846.9307 0.0000 8178.8033 0.0000 8178.8033 8178.8033 0.0000 LINE MINIMIZER BRACKET: DX 4.02193e-05 0.00251948 DU -0.00689368 29.8326 DUDX -361.371 18.1999 23579.1 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 1403.3196 1354.1637 2769.2551 139.0429 -38.9868 -1294.9663 0.0000 3846.9683 0.0000 8178.7964 0.0000 8178.7964 8178.7964 0.0000 LINE MINIMIZER BRACKET: DX 3.61974e-05 4.02193e-06 DU -0.00690263 8.94804e-06 DUDX -361.371 -19.7539 18.1999 LINE MINIMIZER REDUCING GRADIENT FROM 3571.93 TO 3.57193 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 1398.3274 1356.2487 2787.2426 141.5825 -38.9784 -1288.5807 0.0000 3849.9501 0.0000 8205.7923 0.0000 8205.7923 8205.7923 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00303548 DU 0 26.9958 DUDX -3571.93 -3571.93 21423.5 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 1402.0707 1354.1313 2768.4454 139.1561 -38.9861 -1294.1951 0.0000 3847.3940 0.0000 8178.0162 0.0000 8178.0162 8178.0162 0.0000 LINE MINIMIZER BRACKET: DX 0.000434906 0.00260057 DU -0.780238 27.7761 DUDX -3571.93 -14.938 21423.5 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 1401.4093 1354.1649 2768.4991 139.2640 -38.9856 -1293.7112 0.0000 3847.6487 0.0000 8178.2893 0.0000 8178.2893 8178.2893 0.0000 LINE MINIMIZER BRACKET: DX 0.000434906 0.000260057 DU -0.780238 0.273108 DUDX -3571.93 -14.938 2115.72 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 1402.0017 1354.1329 2768.4326 139.1655 -38.9861 -1294.1475 0.0000 3847.4194 0.0000 8178.0186 0.0000 8178.0186 8178.0186 0.0000 LINE MINIMIZER BRACKET: DX 0.000434906 2.60057e-05 DU -0.780238 0.00237651 DUDX -3571.93 -14.938 197.995 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 1402.0638 1354.1314 2768.4439 139.1570 -38.9861 -1294.1904 0.0000 3847.3965 0.0000 8178.0162 0.0000 8178.0162 8178.0162 0.0000 LINE MINIMIZER BRACKET: DX 2.60057e-06 2.34052e-05 DU -3.38045e-06 0.00237989 DUDX -14.938 6.35394 197.995 LINE MINIMIZER REDUCING GRADIENT FROM 3924.78 TO 3.92478 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 1399.6135 1352.2477 2791.9808 138.3208 -38.9740 -1292.2381 0.0000 3850.3344 0.0000 8201.2851 0.0000 8201.2851 8201.2851 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00267805 DU 0 23.2689 DUDX -3924.78 -3924.78 21172.7 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 1401.2382 1353.5257 2768.8035 138.7778 -38.9847 -1294.0070 0.0000 3847.8519 0.0000 8177.2055 0.0000 8177.2055 8177.2055 0.0000 LINE MINIMIZER BRACKET: DX 0.000416645 0.0022614 DU -0.810684 24.0796 DUDX -3924.78 30.3363 21172.7 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 1401.3134 1353.5811 2768.7121 138.8116 -38.9849 -1294.0273 0.0000 3847.8064 0.0000 8177.2125 0.0000 8177.2125 8177.2125 0.0000 LINE MINIMIZER BRACKET: DX 4.16645e-05 0.0022614 DU -0.00696061 24.0796 DUDX -364.406 30.3363 21172.7 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 1401.2457 1353.5312 2768.7938 138.7812 -38.9847 -1294.0090 0.0000 3847.8474 0.0000 8177.2055 0.0000 8177.2055 8177.2055 0.0000 LINE MINIMIZER BRACKET: DX 3.7498e-05 4.16645e-06 DU -0.00699907 3.84669e-05 DUDX -364.406 -9.13084 30.3363 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 1401.2438 1353.5299 2768.7962 138.7803 -38.9847 -1294.0085 0.0000 3847.8485 0.0000 8177.2055 0.0000 8177.2055 8177.2055 0.0000 LINE MINIMIZER BRACKET: DX 1.03584e-06 3.1306e-06 DU -4.0193e-06 4.24862e-05 DUDX -9.13084 0.681453 30.3363 LINE MINIMIZER REDUCING GRADIENT FROM 4148.07 TO 4.14807 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 1415.1626 1354.2246 2782.5285 140.1938 -38.9651 -1307.7301 0.0000 3850.7418 0.0000 8196.1560 0.0000 8196.1560 8196.1560 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00247811 DU 0 18.9506 DUDX -4148.07 -4148.07 19593.3 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 1403.2523 1353.3261 2768.0662 138.7870 -38.9819 -1296.5128 0.0000 3848.3554 0.0000 8176.2924 0.0000 8176.2924 8176.2924 0.0000 LINE MINIMIZER BRACKET: DX 0.000435741 0.00204236 DU -0.913104 19.8637 DUDX -4148.07 -38.7378 19593.3 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 1404.2579 1353.2785 2768.1801 138.8256 -38.9805 -1297.6731 0.0000 3848.5933 0.0000 8176.4819 0.0000 8176.4819 8176.4819 0.0000 LINE MINIMIZER BRACKET: DX 0.000435741 0.000204236 DU -0.913104 0.189589 DUDX -4148.07 -38.7378 1896.4 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 1403.3510 1353.3200 2768.0644 138.7899 -38.9817 -1296.6292 0.0000 3848.3792 0.0000 8176.2935 0.0000 8176.2935 8176.2935 0.0000 LINE MINIMIZER BRACKET: DX 0.000435741 2.04236e-05 DU -0.913104 0.00117908 DUDX -4148.07 -38.7378 154.505 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 1403.2721 1353.3248 2768.0656 138.7876 -38.9819 -1296.5361 0.0000 3848.3602 0.0000 8176.2923 0.0000 8176.2923 8176.2923 0.0000 LINE MINIMIZER BRACKET: DX 4.10062e-06 1.6323e-05 DU -7.95478e-05 0.00125863 DUDX -38.7378 0.0564429 154.505 LINE MINIMIZER REDUCING GRADIENT FROM 4307.26 TO 4.30726 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 1398.5313 1348.7831 2783.1216 140.3855 -38.9388 -1289.2513 0.0000 3851.2126 0.0000 8193.8441 0.0000 8193.8441 8193.8441 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00233182 DU 0 17.5518 DUDX -4307.26 -4307.26 19319.1 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 1401.9970 1352.1824 2767.7628 138.8494 -38.9746 -1295.3138 0.0000 3848.8775 0.0000 8175.3807 0.0000 8175.3807 8175.3807 0.0000 LINE MINIMIZER BRACKET: DX 0.000424347 0.00190747 DU -0.91154 18.4633 DUDX -4307.26 9.9702 19319.1 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 1402.1163 1352.2903 2767.7319 138.8386 -38.9753 -1295.4381 0.0000 3848.8257 0.0000 8175.3895 0.0000 8175.3895 8175.3895 0.0000 LINE MINIMIZER BRACKET: DX 4.24347e-05 0.00190747 DU -0.00873462 18.4633 DUDX -421.476 9.9702 19319.1 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 1402.0088 1352.1931 2767.7591 138.8483 -38.9747 -1295.3262 0.0000 3848.8723 0.0000 8175.3808 0.0000 8175.3808 8175.3808 0.0000 LINE MINIMIZER BRACKET: DX 4.24347e-06 0.00190747 DU -4.70584e-05 18.4633 DUDX -33.1724 9.9702 19319.1 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 1401.9998 1352.1849 2767.7620 138.8491 -38.9746 -1295.3167 0.0000 3848.8763 0.0000 8175.3807 0.0000 8175.3807 8175.3807 0.0000 LINE MINIMIZER BRACKET: DX 3.23899e-06 1.00448e-06 DU -5.84511e-05 1.13928e-05 DUDX -33.1724 -0.242109 9.9702 LINE MINIMIZER REDUCING GRADIENT FROM 4302.58 TO 4.30258 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 0.0228393 s/step 0.264344 days/ns 81.3125 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 1399.5202 1350.8561 2783.3140 139.1326 -38.9559 -1293.0495 0.0000 3851.6884 0.0000 8192.5059 0.0000 8192.5059 8192.5059 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00228606 DU 0 17.1251 DUDX -4302.58 -4302.58 19403.1 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 1401.1464 1351.6461 2767.6283 138.6716 -38.9718 -1295.0315 0.0000 3849.3875 0.0000 8174.4766 0.0000 8174.4766 8174.4766 0.0000 LINE MINIMIZER BRACKET: DX 0.000417 0.00186906 DU -0.904105 18.0292 DUDX -4302.58 -30.4832 19403.1 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 1400.8217 1351.4475 2767.9946 138.6253 -38.9704 -1294.8850 0.0000 3849.6169 0.0000 8174.6504 0.0000 8174.6504 8174.6504 0.0000 LINE MINIMIZER BRACKET: DX 0.000417 0.000186906 DU -0.904105 0.173807 DUDX -4302.58 -30.4832 1891.07 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 1401.1123 1351.6250 2767.6531 138.6661 -38.9717 -1295.0173 0.0000 3849.4104 0.0000 8174.4778 0.0000 8174.4778 8174.4778 0.0000 LINE MINIMIZER BRACKET: DX 0.000417 1.86906e-05 DU -0.904105 0.00121272 DUDX -4302.58 -30.4832 161.471 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 1401.1409 1351.6427 2767.6321 138.6707 -38.9718 -1295.0292 0.0000 3849.3911 0.0000 8174.4766 0.0000 8174.4766 8174.4766 0.0000 LINE MINIMIZER BRACKET: DX 2.98713e-06 1.57034e-05 DU -5.9938e-05 0.00127265 DUDX -30.4832 0.192127 161.471 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4611.89 TO 4.61189 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 1438.2161 1362.5488 2966.6258 153.2941 -38.9606 -1315.6433 0.0000 3849.4301 0.0000 8415.5111 0.0000 8415.5111 8415.5111 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00383387 DU 0 241.035 DUDX -4611.89 -4611.89 125166 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 1403.6845 1352.0458 2768.2436 138.7098 -38.9706 -1297.7006 0.0000 3849.3949 0.0000 8175.4075 0.0000 8175.4075 8175.4075 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000383387 DU 0 0.93095 DUDX -4611.89 -4611.89 9450.05 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 1401.9461 1351.7588 2767.3330 138.6483 -38.9714 -1295.9196 0.0000 3849.3924 0.0000 8174.1875 0.0000 8174.1875 8174.1875 0.0000 LINE MINIMIZER BRACKET: DX 0.000125576 0.000257811 DU -0.289021 1.21997 DUDX -4611.89 6.41664 9450.05 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 1401.8643 1351.7465 2767.3410 138.6490 -38.9714 -1295.8312 0.0000 3849.3923 0.0000 8174.1904 0.0000 8174.1904 8174.1904 0.0000 LINE MINIMIZER BRACKET: DX 1.25576e-05 0.000257811 DU -0.00281684 1.21997 DUDX -454.799 6.41664 9450.05 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 1401.9379 1351.7576 2767.3336 138.6483 -38.9714 -1295.9108 0.0000 3849.3924 0.0000 8174.1876 0.0000 8174.1876 8174.1876 0.0000 LINE MINIMIZER BRACKET: DX 1.25576e-06 0.000257811 DU -2.04803e-05 1.21997 DUDX -39.6991 6.41664 9450.05 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 1401.9449 1351.7586 2767.3331 138.6483 -38.9714 -1295.9184 0.0000 3849.3924 0.0000 8174.1875 0.0000 8174.1875 8174.1875 0.0000 LINE MINIMIZER BRACKET: DX 1.07848e-06 1.77283e-07 DU -2.25295e-05 2.04917e-06 DUDX -39.6991 -0.0937076 6.41664 LINE MINIMIZER REDUCING GRADIENT FROM 620.849 TO 0.620849 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 1775.3521 1494.4396 3156.4988 182.8271 -39.0945 -1361.8046 0.0000 3849.7163 0.0000 9057.9348 0.0000 9057.9348 9057.9348 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0408469 DU 0 883.747 DUDX -620.849 -620.849 43460.9 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 1411.0989 1354.4100 2770.1445 138.9128 -38.9833 -1304.1814 0.0000 3849.4235 0.0000 8180.8250 0.0000 8180.8250 8180.8250 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00408469 DU 0 6.63748 DUDX -620.849 -620.849 3869.81 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 1402.8380 1351.9716 2767.2348 138.6291 -38.9730 -1297.0849 0.0000 3849.3967 0.0000 8174.0123 0.0000 8174.0123 8174.0123 0.0000 LINE MINIMIZER BRACKET: DX 0.000564601 0.00352009 DU -0.175204 6.81269 DUDX -620.849 0.208908 3869.81 LINE MINIMIZER REDUCING GRADIENT FROM 910.005 TO 0.910005 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 1498.7878 1493.9141 3120.7105 178.9199 -38.9859 -1139.9722 0.0000 3849.9299 0.0000 8963.3042 0.0000 8963.3042 8963.3042 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0287473 DU 0 789.292 DUDX -910.005 -910.005 55308.2 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 1392.4076 1352.0241 2770.5630 139.2089 -38.9741 -1285.0255 0.0000 3849.4480 0.0000 8179.6520 0.0000 8179.6520 8179.6520 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00287473 DU 0 5.63964 DUDX -910.005 -910.005 4831.48 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 1400.8896 1351.7711 2767.2659 138.6693 -38.9732 -1295.2222 0.0000 3849.4048 0.0000 8173.8052 0.0000 8173.8052 8173.8052 0.0000 LINE MINIMIZER BRACKET: DX 0.000455466 0.00241926 DU -0.207112 5.84675 DUDX -910.005 0.505159 4831.48 LINE MINIMIZER REDUCING GRADIENT FROM 980.691 TO 0.980691 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 1560.5311 1461.4300 3040.2115 177.0051 -38.8975 -1311.6357 0.0000 3850.0036 0.0000 8738.6481 0.0000 8738.6481 8738.6481 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0226296 DU 0 564.843 DUDX -980.691 -980.691 50588.3 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 1405.7222 1352.7436 2768.5341 139.2214 -38.9656 -1299.2132 0.0000 3849.4628 0.0000 8177.5054 0.0000 8177.5054 8177.5054 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00226296 DU 0 3.70013 DUDX -980.691 -980.691 4249.13 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 1401.6071 1351.7844 2767.0594 138.7166 -38.9718 -1296.0139 0.0000 3849.4156 0.0000 8173.5973 0.0000 8173.5973 8173.5973 0.0000 LINE MINIMIZER BRACKET: DX 0.000424208 0.00183875 DU -0.207895 3.90803 DUDX -980.691 0.438663 4249.13 LINE MINIMIZER REDUCING GRADIENT FROM 958.858 TO 0.958858 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 1557.1058 1407.9836 2944.4964 156.9241 -38.8848 -1318.4354 0.0000 3850.0285 0.0000 8559.2182 0.0000 8559.2182 8559.2182 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0185165 DU 0 385.621 DUDX -958.858 -958.858 42334.4 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 1407.0571 1351.2550 2768.8389 138.8448 -38.9631 -1300.6126 0.0000 3849.4752 0.0000 8175.8952 0.0000 8175.8952 8175.8952 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00185165 DU 0 2.29792 DUDX -958.858 -958.858 3438.94 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 1402.6036 1351.5528 2767.1406 138.7124 -38.9699 -1297.0641 0.0000 3849.4286 0.0000 8173.4040 0.0000 8173.4040 8173.4040 0.0000 LINE MINIMIZER BRACKET: DX 0.000403541 0.00144811 DU -0.193329 2.49125 DUDX -958.858 0.57289 3438.94 LINE MINIMIZER REDUCING GRADIENT FROM 985.863 TO 0.985863 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 1387.1687 1382.0458 2877.1204 157.8101 -38.9529 -1195.2553 0.0000 3850.0576 0.0000 8419.9943 0.0000 8419.9943 8419.9943 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0150996 DU 0 246.59 DUDX -985.863 -985.863 33827.3 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 1395.7453 1351.0532 2766.9579 139.3019 -38.9684 -1289.0751 0.0000 3849.4902 0.0000 8174.5049 0.0000 8174.5049 8174.5049 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150996 DU 0 1.10088 DUDX -985.863 -985.863 2445.99 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 1400.5117 1351.3284 2766.8336 138.8517 -38.9695 -1294.8123 0.0000 3849.4463 0.0000 8173.1899 0.0000 8173.1899 8173.1899 0.0000 LINE MINIMIZER BRACKET: DX 0.000434013 0.00107595 DU -0.214124 1.315 DUDX -985.863 -0.643742 2445.99 LINE MINIMIZER REDUCING GRADIENT FROM 1089.94 TO 1.08994 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 1476.8979 1368.8870 2827.4337 144.1086 -38.9083 -1320.9690 0.0000 3850.0872 0.0000 8307.5370 0.0000 8307.5370 8307.5370 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0120517 DU 0 134.347 DUDX -1089.94 -1089.94 23342.1 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 1404.0682 1350.4718 2767.6268 138.7400 -38.9637 -1298.0979 0.0000 3849.5093 0.0000 8173.3546 0.0000 8173.3546 8173.3546 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120517 DU 0 0.164704 DUDX -1089.94 -1089.94 1363.06 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 1401.9802 1350.8762 2767.0404 138.7846 -38.9669 -1296.2907 0.0000 3849.4742 0.0000 8172.8981 0.0000 8172.8981 8172.8981 0.0000 LINE MINIMIZER BRACKET: DX 0.000535446 0.000669722 DU -0.29177 0.456474 DUDX -1089.94 0.0535252 1363.06 LINE MINIMIZER REDUCING GRADIENT FROM 1321.57 TO 1.32157 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 1432.9108 1365.2759 2835.6549 147.7437 -38.9105 -1297.1117 0.0000 3850.1523 0.0000 8295.7153 0.0000 8295.7153 8295.7153 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00918447 DU 0 122.817 DUDX -1321.57 -1321.57 28039.4 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 1402.7258 1350.3605 2767.3172 138.9979 -38.9616 -1296.9460 0.0000 3849.5410 0.0000 8173.0349 0.0000 8173.0349 8173.0349 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000918447 DU 0 0.136806 DUDX -1321.57 -1321.57 1619.47 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 1402.2509 1350.5908 2766.9834 138.8617 -38.9645 -1296.6011 0.0000 3849.5042 0.0000 8172.6254 0.0000 8172.6254 8172.6254 0.0000 LINE MINIMIZER BRACKET: DX 0.000412707 0.00050574 DU -0.272721 0.409528 DUDX -1321.57 -0.0136535 1619.47 LINE MINIMIZER REDUCING GRADIENT FROM 1419.66 TO 1.41966 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 1398.7526 1358.8241 2810.9783 142.7870 -38.9720 -1260.0450 0.0000 3850.2290 0.0000 8262.5540 0.0000 8262.5540 8262.5540 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00802035 DU 0 89.9286 DUDX -1419.66 -1419.66 23834.1 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 1399.4904 1349.7653 2767.2817 138.7615 -38.9656 -1293.4087 0.0000 3849.5756 0.0000 8172.5003 0.0000 8172.5003 8172.5003 0.0000 LINE MINIMIZER BRACKET: DX 0.000802035 0.00721831 DU -0.125106 90.0537 DUDX -1419.66 1107.74 23834.1 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 1400.6343 1350.0820 2767.0386 138.7920 -38.9652 -1294.8204 0.0000 3849.5443 0.0000 8172.3056 0.0000 8172.3056 8172.3056 0.0000 LINE MINIMIZER BRACKET: DX 0.000450516 0.000351519 DU -0.319791 0.194686 DUDX -1419.66 0.00125347 1107.74 LINE MINIMIZER REDUCING GRADIENT FROM 1421.44 TO 1.42144 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 1447.2669 1361.4493 2804.1698 147.6919 -38.9065 -1317.4863 0.0000 3850.3247 0.0000 8254.5098 0.0000 8254.5098 8254.5098 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00770185 DU 0 82.2042 DUDX -1421.44 -1421.44 22742.4 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 1403.3750 1349.8227 2766.5064 139.2194 -38.9597 -1297.4419 0.0000 3849.6213 0.0000 8172.1432 0.0000 8172.1432 8172.1432 0.0000 LINE MINIMIZER BRACKET: DX 0.000770185 0.00693167 DU -0.162411 82.3666 DUDX -1421.44 999.726 22742.4 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 1402.1915 1349.8922 2766.6117 139.0304 -38.9620 -1296.3691 0.0000 3849.5895 0.0000 8171.9842 0.0000 8171.9842 8171.9842 0.0000 LINE MINIMIZER BRACKET: DX 0.000452171 0.000318014 DU -0.321373 0.158962 DUDX -1421.44 -0.0325797 999.726 LINE MINIMIZER REDUCING GRADIENT FROM 1509.39 TO 1.50939 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 1418.8878 1359.3759 2819.5510 140.5320 -38.9414 -1287.9121 0.0000 3850.4332 0.0000 8261.9264 0.0000 8261.9264 8261.9264 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00707852 DU 0 89.9421 DUDX -1509.39 -1509.39 26841 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 1401.7490 1349.3737 2767.2978 138.6970 -38.9604 -1295.9024 0.0000 3849.6728 0.0000 8171.9275 0.0000 8171.9275 8171.9275 0.0000 LINE MINIMIZER BRACKET: DX 0.000707852 0.00637066 DU -0.0567339 89.9989 DUDX -1509.39 1348.23 26841 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 1401.8995 1349.5778 2766.8448 138.8410 -38.9611 -1296.1331 0.0000 3849.6334 0.0000 8171.7022 0.0000 8171.7022 8171.7022 0.0000 LINE MINIMIZER BRACKET: DX 0.000373785 0.000334066 DU -0.282009 0.225275 DUDX -1509.39 0.235911 1348.23 LINE MINIMIZER REDUCING GRADIENT FROM 1237.91 TO 1.23791 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 1402.5586 1363.3438 2816.5098 144.4016 -38.9483 -1263.9979 0.0000 3850.5614 0.0000 8274.4290 0.0000 8274.4290 8274.4290 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0085493 DU 0 102.727 DUDX -1237.91 -1237.91 25327.1 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 1399.1589 1349.4063 2767.0128 138.8432 -38.9603 -1293.4150 0.0000 3849.7251 0.0000 8171.7709 0.0000 8171.7709 8171.7709 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00085493 DU 0 0.068696 DUDX -1237.91 -1237.91 1399.79 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 1400.5353 1349.4545 2766.7918 138.8267 -38.9608 -1294.8702 0.0000 3849.6764 0.0000 8171.4536 0.0000 8171.4536 8171.4536 0.0000 LINE MINIMIZER BRACKET: DX 0.000401409 0.00045352 DU -0.248577 0.317273 DUDX -1237.91 -0.327039 1399.79 LINE MINIMIZER REDUCING GRADIENT FROM 1094.88 TO 1.09488 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 1449.2244 1370.9295 2826.5650 147.8238 -38.9756 -1318.2677 0.0000 3850.7085 0.0000 8288.0080 0.0000 8288.0080 8288.0080 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00975545 DU 0 116.554 DUDX -1094.88 -1094.88 24921.4 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 1403.0812 1350.0059 2766.5332 139.0719 -38.9628 -1297.8442 0.0000 3849.7783 0.0000 8171.6636 0.0000 8171.6636 8171.6636 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000975545 DU 0 0.20992 DUDX -1094.88 -1094.88 1524.63 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 1401.5364 1349.6419 2766.5141 138.9115 -38.9616 -1296.1307 0.0000 3849.7190 0.0000 8171.2305 0.0000 8171.2305 8171.2305 0.0000 LINE MINIMIZER BRACKET: DX 0.000407654 0.000567891 DU -0.223097 0.433016 DUDX -1094.88 0.176806 1524.63 LINE MINIMIZER REDUCING GRADIENT FROM 1306.17 TO 1.30617 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 1422.5653 1368.7045 2794.1042 143.0622 -38.9764 -1297.2186 0.0000 3850.7683 0.0000 8243.0095 0.0000 8243.0095 8243.0095 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0077751 DU 0 71.7789 DUDX -1306.17 -1306.17 19783.4 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 1401.5553 1350.0351 2766.1814 138.9673 -38.9637 -1296.5648 0.0000 3849.8227 0.0000 8171.0335 0.0000 8171.0335 8171.0335 0.0000 LINE MINIMIZER BRACKET: DX 0.00077751 0.00699759 DU -0.197055 71.976 DUDX -1306.17 799.394 19783.4 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 1401.4937 1349.8463 2766.2270 138.9367 -38.9629 -1296.4085 0.0000 3849.7833 0.0000 8170.9155 0.0000 8170.9155 8170.9155 0.0000 LINE MINIMIZER BRACKET: DX 0.000482338 0.000295172 DU -0.315041 0.117986 DUDX -1306.17 -0.0278939 799.394 LINE MINIMIZER REDUCING GRADIENT FROM 1228.95 TO 1.22895 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 1378.1575 1362.0032 2812.2254 142.2807 -38.9868 -1253.5546 0.0000 3850.8581 0.0000 8252.9835 0.0000 8252.9835 8252.9835 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00787069 DU 0 82.068 DUDX -1228.95 -1228.95 22098.8 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 1397.4866 1349.8026 2766.4383 138.8068 -38.9658 -1292.5936 0.0000 3849.8896 0.0000 8170.8645 0.0000 8170.8645 8170.8645 0.0000 LINE MINIMIZER BRACKET: DX 0.000787069 0.00708362 DU -0.050959 82.1189 DUDX -1228.95 1099.58 22098.8 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 1399.3324 1349.7884 2766.2168 138.8553 -38.9644 -1294.4077 0.0000 3849.8394 0.0000 8170.6602 0.0000 8170.6602 8170.6602 0.0000 LINE MINIMIZER BRACKET: DX 0.000415418 0.000371651 DU -0.255268 0.204309 DUDX -1228.95 -0.0398978 1099.58 LINE MINIMIZER REDUCING GRADIENT FROM 1328.71 TO 1.32871 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 1446.4299 1359.6894 2798.4810 142.0554 -38.9619 -1322.3403 0.0000 3850.9424 0.0000 8236.2959 0.0000 8236.2959 8236.2959 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00698799 DU 0 65.6357 DUDX -1328.71 -1328.71 20093.3 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 1402.3195 1349.6337 2766.2064 138.8310 -38.9646 -1297.4922 0.0000 3849.9485 0.0000 8170.4822 0.0000 8170.4822 8170.4822 0.0000 LINE MINIMIZER BRACKET: DX 0.000698799 0.00628919 DU -0.177989 65.8137 DUDX -1328.71 819.091 20093.3 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 1401.1351 1349.6627 2766.1252 138.8312 -38.9646 -1296.3235 0.0000 3849.9069 0.0000 8170.3731 0.0000 8170.3731 8170.3731 0.0000 LINE MINIMIZER BRACKET: DX 0.000432278 0.000266521 DU -0.287146 0.109157 DUDX -1328.71 0.0817592 819.091 LINE MINIMIZER REDUCING GRADIENT FROM 1396.13 TO 1.39613 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 1421.1776 1359.2416 2794.4161 143.0744 -38.9471 -1299.1090 0.0000 3851.0460 0.0000 8230.8996 0.0000 8230.8996 8230.8996 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00642594 DU 0 60.5265 DUDX -1396.13 -1396.13 20252.6 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 1401.6502 1349.5768 2765.7703 138.9209 -38.9633 -1296.8046 0.0000 3850.0196 0.0000 8170.1701 0.0000 8170.1701 8170.1701 0.0000 LINE MINIMIZER BRACKET: DX 0.000642594 0.00578335 DU -0.203016 60.7295 DUDX -1396.13 764.378 20252.6 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 1401.4303 1349.5806 2765.8151 138.8807 -38.9637 -1296.6395 0.0000 3849.9797 0.0000 8170.0832 0.0000 8170.0832 8170.0832 0.0000 LINE MINIMIZER BRACKET: DX 0.000415259 0.000227335 DU -0.289892 0.0868764 DUDX -1396.13 -0.0100233 764.378 LINE MINIMIZER REDUCING GRADIENT FROM 1429.59 TO 1.42959 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 1382.0561 1359.4570 2797.9635 140.8029 -38.9075 -1261.4560 0.0000 3851.1573 0.0000 8231.0733 0.0000 8231.0733 8231.0733 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00609376 DU 0 60.9901 DUDX -1429.59 -1429.59 21439.1 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 1398.1260 1349.6063 2765.7370 138.7456 -38.9585 -1293.4433 0.0000 3850.0963 0.0000 8169.9095 0.0000 8169.9095 8169.9095 0.0000 LINE MINIMIZER BRACKET: DX 0.000609376 0.00548438 DU -0.173724 61.1638 DUDX -1429.59 859.331 21439.1 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 1399.3311 1349.5716 2765.6801 138.7878 -38.9605 -1294.6515 0.0000 3850.0525 0.0000 8169.8112 0.0000 8169.8112 8169.8112 0.0000 LINE MINIMIZER BRACKET: DX 0.000380589 0.000228787 DU -0.272024 0.0982999 DUDX -1429.59 0.0472731 859.331 LINE MINIMIZER REDUCING GRADIENT FROM 1455.34 TO 1.45534 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 1427.6753 1360.6863 2785.0127 141.7128 -38.8987 -1313.1847 0.0000 3851.2352 0.0000 8214.2388 0.0000 8214.2388 8214.2388 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00582993 DU 0 44.4276 DUDX -1455.34 -1455.34 16711.5 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 1400.9524 1349.7957 2765.3837 138.8502 -38.9547 -1296.7056 0.0000 3850.1697 0.0000 8169.4913 0.0000 8169.4913 8169.4913 0.0000 LINE MINIMIZER BRACKET: DX 0.000582993 0.00524693 DU -0.319835 44.7475 DUDX -1455.34 358.154 16711.5 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 1400.6109 1349.7358 2765.4030 138.8338 -38.9559 -1296.3035 0.0000 3850.1465 0.0000 8169.4707 0.0000 8169.4707 8169.4707 0.0000 LINE MINIMIZER BRACKET: DX 0.000467857 0.000115135 DU -0.340465 0.0206295 DUDX -1455.34 -0.0144945 358.154 LINE MINIMIZER REDUCING GRADIENT FROM 1681.6 TO 1.6816 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 1416.9032 1354.6949 2787.1116 141.5534 -38.9110 -1300.8916 0.0000 3851.3360 0.0000 8211.7965 0.0000 8211.7965 8211.7965 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00493943 DU 0 42.3258 DUDX -1681.6 -1681.6 18814 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 1401.1935 1349.4606 2765.3106 138.8640 -38.9518 -1296.9944 0.0000 3850.2644 0.0000 8169.1468 0.0000 8169.1468 8169.1468 0.0000 LINE MINIMIZER BRACKET: DX 0.000493943 0.00444549 DU -0.323904 42.6497 DUDX -1681.6 369.956 18814 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 1401.0712 1349.4976 2765.2901 138.8546 -38.9526 -1296.8736 0.0000 3850.2431 0.0000 8169.1303 0.0000 8169.1303 8169.1303 0.0000 LINE MINIMIZER BRACKET: DX 0.000404864 8.90786e-05 DU -0.340374 0.0164696 DUDX -1681.6 0.0309837 369.956 LINE MINIMIZER REDUCING GRADIENT FROM 1546.35 TO 1.54635 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 1386.8400 1355.6123 2782.9619 142.1255 -38.9137 -1269.0240 0.0000 3851.4273 0.0000 8211.0294 0.0000 8211.0294 8211.0294 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00525313 DU 0 41.899 DUDX -1546.35 -1546.35 17518 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 1398.4016 1349.4664 2764.8826 138.9617 -38.9491 -1294.3060 0.0000 3850.3604 0.0000 8168.8175 0.0000 8168.8175 8168.8175 0.0000 LINE MINIMIZER BRACKET: DX 0.000525313 0.00472782 DU -0.312782 42.2118 DUDX -1546.35 355.625 17518 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 1398.8797 1349.4614 2764.9221 138.9380 -38.9498 -1294.7897 0.0000 3850.3384 0.0000 8168.8001 0.0000 8168.8001 8168.8001 0.0000 LINE MINIMIZER BRACKET: DX 0.000427098 9.82154e-05 DU -0.330245 0.0174628 DUDX -1546.35 -0.0178908 355.625 LINE MINIMIZER REDUCING GRADIENT FROM 1683.62 TO 1.68362 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 1421.6593 1352.0644 2783.5901 141.3288 -38.8964 -1310.1647 0.0000 3851.5173 0.0000 8201.0988 0.0000 8201.0988 8201.0988 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00472948 DU 0 32.2987 DUDX -1683.62 -1683.62 15339.7 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 1400.3079 1349.2597 2764.8606 138.9595 -38.9449 -1296.4913 0.0000 3850.4552 0.0000 8168.4068 0.0000 8168.4068 8168.4068 0.0000 LINE MINIMIZER BRACKET: DX 0.000472948 0.00425653 DU -0.393294 32.692 DUDX -1683.62 20.3046 15339.7 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 1400.1566 1349.2753 2764.8475 138.9552 -38.9454 -1296.3228 0.0000 3850.4436 0.0000 8168.4099 0.0000 8168.4099 8168.4099 0.0000 LINE MINIMIZER BRACKET: DX 4.72948e-05 0.00425653 DU -0.00307123 32.692 DUDX -150.05 20.3046 15339.7 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 1400.2898 1349.2615 2764.8588 138.9590 -38.9450 -1296.4713 0.0000 3850.4539 0.0000 8168.4067 0.0000 8168.4067 8168.4067 0.0000 LINE MINIMIZER BRACKET: DX 4.1662e-05 5.63274e-06 DU -0.00311751 4.62807e-05 DUDX -150.05 0.0160014 20.3046 LINE MINIMIZER REDUCING GRADIENT FROM 2257.38 TO 2.25738 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 1412.4728 1348.0254 2770.0085 139.6720 -38.8944 -1302.7246 0.0000 3851.6255 0.0000 8180.1852 0.0000 8180.1852 8180.1852 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00347611 DU 0 11.7784 DUDX -2257.38 -2257.38 9066.67 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 1401.9699 1348.4251 2764.4750 138.9206 -38.9357 -1297.9214 0.0000 3850.6862 0.0000 8167.6196 0.0000 8167.6196 8167.6196 0.0000 LINE MINIMIZER BRACKET: DX 0.000694935 0.00278117 DU -0.787122 12.5656 DUDX -2257.38 -7.27321 9066.67 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 1402.7468 1348.1726 2764.5193 138.9306 -38.9319 -1298.4738 0.0000 3850.7794 0.0000 8167.7430 0.0000 8167.7430 8167.7430 0.0000 LINE MINIMIZER BRACKET: DX 0.000694935 0.000278117 DU -0.787122 0.12335 DUDX -2257.38 -7.27321 894.542 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 1402.0449 1348.3977 2764.4743 138.9209 -38.9354 -1297.9774 0.0000 3850.6955 0.0000 8167.6207 0.0000 8167.6207 8167.6207 0.0000 LINE MINIMIZER BRACKET: DX 0.000694935 2.78117e-05 DU -0.787122 0.00104079 DUDX -2257.38 -7.27321 82.8693 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 1401.9774 1348.4223 2764.4748 138.9206 -38.9357 -1297.9270 0.0000 3850.6871 0.0000 8167.6196 0.0000 8167.6196 8167.6196 0.0000 LINE MINIMIZER BRACKET: DX 2.78117e-06 2.50306e-05 DU -2.45369e-05 0.00106532 DUDX -7.27321 1.74067 82.8693 LINE MINIMIZER REDUCING GRADIENT FROM 4436.11 TO 4.43611 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 1382.9576 1347.1600 2780.2447 140.2547 -38.8984 -1272.9499 0.0000 3851.8796 0.0000 8190.6483 0.0000 8190.6483 8190.6483 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00229636 DU 0 23.0287 DUDX -4436.11 -4436.11 24506.1 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 1398.3936 1347.7678 2764.1556 138.8831 -38.9306 -1294.2999 0.0000 3850.8685 0.0000 8166.8380 0.0000 8166.8380 8166.8380 0.0000 LINE MINIMIZER BRACKET: DX 0.000352136 0.00194423 DU -0.7816 23.8103 DUDX -4436.11 -2.87413 24506.1 LINE MINIMIZER REDUCING GRADIENT FROM 3435.44 TO 3.43544 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 1416.8943 1350.6812 2775.8943 140.6693 -38.8775 -1306.4054 0.0000 3852.0931 0.0000 8190.9493 0.0000 8190.9493 8190.9493 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00293813 DU 0 24.1113 DUDX -3435.44 -3435.44 19842.5 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 1400.1419 1347.6949 2763.4884 138.9258 -38.9234 -1296.2820 0.0000 3851.0477 0.0000 8166.0933 0.0000 8166.0933 8166.0933 0.0000 LINE MINIMIZER BRACKET: DX 0.000433513 0.00250461 DU -0.744669 24.856 DUDX -3435.44 0.336245 19842.5 LINE MINIMIZER REDUCING GRADIENT FROM 3376.61 TO 3.37661 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 1416.8092 1347.7616 2778.9914 139.7602 -38.8418 -1308.8766 0.0000 3852.3091 0.0000 8187.9131 0.0000 8187.9131 8187.9131 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00296235 DU 0 21.8198 DUDX -3376.61 -3376.61 18045.1 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 1401.9022 1347.1590 2763.5279 138.8274 -38.9113 -1298.4382 0.0000 3851.2444 0.0000 8165.3115 0.0000 8165.3115 8165.3115 0.0000 LINE MINIMIZER BRACKET: DX 0.000465574 0.00249678 DU -0.781847 22.6016 DUDX -3376.61 16.1782 18045.1 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 1401.7117 1347.2034 2763.4833 138.8334 -38.9125 -1298.2256 0.0000 3851.2247 0.0000 8165.3186 0.0000 8165.3186 8165.3186 0.0000 LINE MINIMIZER BRACKET: DX 4.65574e-05 0.00249678 DU -0.00712343 22.6016 DUDX -322.628 16.1782 18045.1 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 1401.8830 1347.1634 2763.5230 138.8280 -38.9114 -1298.4170 0.0000 3851.2425 0.0000 8165.3115 0.0000 8165.3115 8165.3115 0.0000 LINE MINIMIZER BRACKET: DX 4.65574e-06 0.00249678 DU -8.61129e-07 22.6016 DUDX -17.6977 16.1782 18045.1 LINE MINIMIZER REDUCING GRADIENT FROM 3690.73 TO 3.69073 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 1385.3329 1349.5093 2779.0185 139.5496 -38.8598 -1275.2757 0.0000 3852.5311 0.0000 8191.8060 0.0000 8191.8060 8191.8060 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00270066 DU 0 26.4945 DUDX -3690.73 -3690.73 23275.6 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 1398.8086 1346.9514 2763.1100 138.7011 -38.9049 -1295.4526 0.0000 3851.4172 0.0000 8164.6309 0.0000 8164.6309 8164.6309 0.0000 LINE MINIMIZER BRACKET: DX 0.000369134 0.00233153 DU -0.680626 27.1751 DUDX -3690.73 3.95402 23275.6 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 1399.1044 1346.9649 2763.1152 138.7106 -38.9056 -1295.7518 0.0000 3851.3997 0.0000 8164.6375 0.0000 8164.6375 8164.6375 0.0000 LINE MINIMIZER BRACKET: DX 3.69134e-05 0.00233153 DU -0.00668681 27.1751 DUDX -365.729 3.95402 23275.6 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 1398.8381 1346.9526 2763.1102 138.7020 -38.9050 -1295.4825 0.0000 3851.4155 0.0000 8164.6309 0.0000 8164.6309 8164.6309 0.0000 LINE MINIMIZER BRACKET: DX 3.69134e-06 0.00233153 DU -6.23343e-05 27.1751 DUDX -33.0163 3.95402 23275.6 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 1398.8116 1346.9515 2763.1100 138.7012 -38.9049 -1295.4556 0.0000 3851.4171 0.0000 8164.6309 0.0000 8164.6309 8164.6309 0.0000 LINE MINIMIZER BRACKET: DX 3.3222e-06 3.69134e-07 DU -6.42441e-05 1.90983e-06 DUDX -33.0163 0.256962 3.95402 LINE MINIMIZER REDUCING GRADIENT FROM 2928.61 TO 2.92861 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 1412.6346 1348.5954 2778.8799 141.6551 -38.8490 -1304.9118 0.0000 3852.6972 0.0000 8190.7014 0.0000 8190.7014 8190.7014 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00330683 DU 0 26.0705 DUDX -2928.61 -2928.61 18617.4 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 1399.9100 1346.6225 2762.8270 138.8558 -38.8979 -1296.9277 0.0000 3851.5891 0.0000 8163.9789 0.0000 8163.9789 8163.9789 0.0000 LINE MINIMIZER BRACKET: DX 0.000447837 0.00285899 DU -0.651989 26.7225 DUDX -2928.61 15.6088 18617.4 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 1399.7891 1346.6477 2762.8210 138.8369 -38.8986 -1296.7832 0.0000 3851.5719 0.0000 8163.9847 0.0000 8163.9847 8163.9847 0.0000 LINE MINIMIZER BRACKET: DX 4.47837e-05 0.00285899 DU -0.0058803 26.7225 DUDX -278.491 15.6088 18617.4 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 1399.8978 1346.6250 2762.8261 138.8539 -38.8979 -1296.9133 0.0000 3851.5873 0.0000 8163.9788 0.0000 8163.9788 8163.9788 0.0000 LINE MINIMIZER BRACKET: DX 4.03053e-05 4.47837e-06 DU -0.00589956 1.92684e-05 DUDX -278.491 -13.7979 15.6088 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 1399.9025 1346.6240 2762.8264 138.8546 -38.8979 -1296.9188 0.0000 3851.5880 0.0000 8163.9788 0.0000 8163.9788 8163.9788 0.0000 LINE MINIMIZER BRACKET: DX 1.70692e-06 2.77145e-06 DU -1.47351e-05 3.40036e-05 DUDX -13.7979 -2.58951 15.6088 LINE MINIMIZER REDUCING GRADIENT FROM 2942.01 TO 2.94201 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 1416.2547 1349.1915 2775.6682 139.3789 -38.8220 -1305.6163 0.0000 3852.8378 0.0000 8188.8929 0.0000 8188.8929 8188.8929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00321823 DU 0 24.9141 DUDX -2942.01 -2942.01 18397.4 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 1401.2537 1346.3807 2762.4208 138.7069 -38.8880 -1298.3045 0.0000 3851.7587 0.0000 8163.3282 0.0000 8163.3282 8163.3282 0.0000 LINE MINIMIZER BRACKET: DX 0.000443113 0.00277512 DU -0.650672 25.5648 DUDX -2942.01 4.99902 18397.4 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 0.0232446 s/step 0.269034 days/ns 81.3125 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 1401.1055 1346.3964 2762.4301 138.7185 -38.8890 -1298.1687 0.0000 3851.7416 0.0000 8163.3345 0.0000 8163.3345 8163.3345 0.0000 LINE MINIMIZER BRACKET: DX 4.43113e-05 0.00277512 DU -0.00630444 25.5648 DUDX -289.664 4.99902 18397.4 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 1401.2387 1346.3821 2762.4215 138.7080 -38.8881 -1298.2910 0.0000 3851.7570 0.0000 8163.3282 0.0000 8163.3282 8163.3282 0.0000 LINE MINIMIZER BRACKET: DX 4.43113e-06 0.00277512 DU -3.61245e-05 25.5648 DUDX -24.4669 4.99902 18397.4 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 1401.2508 1346.3809 2762.4210 138.7071 -38.8880 -1298.3020 0.0000 3851.7584 0.0000 8163.3282 0.0000 8163.3282 8163.3282 0.0000 LINE MINIMIZER BRACKET: DX 8.42162e-07 0.00277512 DU -5.96888e-06 25.5648 DUDX -0.601152 4.99902 18397.4 LINE MINIMIZER REDUCING GRADIENT FROM 2725.72 TO 2.72572 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 1392.8967 1346.7395 2789.2941 139.1349 -38.8190 -1282.0051 0.0000 3852.9942 0.0000 8200.2353 0.0000 8200.2353 8200.2353 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00338183 DU 0 36.9072 DUDX -2725.72 -2725.72 24535.1 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 1399.7294 1345.9414 2762.4916 138.5149 -38.8816 -1296.8089 0.0000 3851.8810 0.0000 8162.8678 0.0000 8162.8678 8162.8678 0.0000 LINE MINIMIZER BRACKET: DX 0.000338183 0.00304365 DU -0.460383 37.3676 DUDX -2725.72 3.10301 24535.1 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 1399.8747 1345.9806 2762.4583 138.5318 -38.8822 -1296.9596 0.0000 3851.8687 0.0000 8162.8723 0.0000 8162.8723 8162.8723 0.0000 LINE MINIMIZER BRACKET: DX 3.38183e-05 0.00304365 DU -0.00450514 37.3676 DUDX -269.795 3.10301 24535.1 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 1399.7439 1345.9453 2762.4880 138.5166 -38.8816 -1296.8240 0.0000 3851.8797 0.0000 8162.8678 0.0000 8162.8678 8162.8678 0.0000 LINE MINIMIZER BRACKET: DX 3.38183e-06 0.00304365 DU -3.39991e-05 37.3676 DUDX -24.1869 3.10301 24535.1 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 1399.7311 1345.9419 2762.4912 138.5151 -38.8816 -1296.8107 0.0000 3851.8808 0.0000 8162.8678 0.0000 8162.8678 8162.8678 0.0000 LINE MINIMIZER BRACKET: DX 2.98302e-06 3.9881e-07 DU -3.85355e-05 4.53633e-06 DUDX -24.1869 -0.115216 3.10301 LINE MINIMIZER REDUCING GRADIENT FROM 2109.76 TO 2.10976 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 1407.5884 1354.7590 2778.0288 140.6470 -38.8198 -1300.4564 0.0000 3853.0871 0.0000 8194.8341 0.0000 8194.8341 8194.8341 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00422344 DU 0 31.9663 DUDX -2109.76 -2109.76 17277.5 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 1399.7544 1346.3862 2761.9652 138.5235 -38.8753 -1297.3845 0.0000 3852.0112 0.0000 8162.3807 0.0000 8162.3807 8162.3807 0.0000 LINE MINIMIZER BRACKET: DX 0.000460318 0.00376312 DU -0.487055 32.4534 DUDX -2109.76 -5.96657 17277.5 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 1399.9232 1346.8432 2761.9383 138.5711 -38.8700 -1297.8214 0.0000 3852.1180 0.0000 8162.7024 0.0000 8162.7024 8162.7024 0.0000 LINE MINIMIZER BRACKET: DX 0.000460318 0.000376312 DU -0.487055 0.321699 DUDX -2109.76 -5.96657 1716.01 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 1399.7652 1346.4281 2761.9462 138.5266 -38.8747 -1297.4295 0.0000 3852.0219 0.0000 8162.3837 0.0000 8162.3837 8162.3837 0.0000 LINE MINIMIZER BRACKET: DX 0.000460318 3.76312e-05 DU -0.487055 0.00300984 DUDX -2109.76 -5.96657 166.145 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 1399.7554 1346.3903 2761.9631 138.5238 -38.8752 -1297.3890 0.0000 3852.0123 0.0000 8162.3807 0.0000 8162.3807 8162.3807 0.0000 LINE MINIMIZER BRACKET: DX 0.000460318 3.76312e-06 DU -0.487055 3.59207e-06 DUDX -2109.76 -5.96657 11.2437 LINE MINIMIZER REDUCING GRADIENT FROM 2244.91 TO 2.24491 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 1413.9256 1352.2536 2778.6007 138.4830 -38.8219 -1307.9776 0.0000 3853.2073 0.0000 8189.6706 0.0000 8189.6706 8189.6706 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00382628 DU 0 27.2899 DUDX -2244.91 -2244.91 16523.3 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 1400.5649 1346.5843 2761.9071 138.3227 -38.8693 -1298.7979 0.0000 3852.1542 0.0000 8161.8660 0.0000 8161.8660 8161.8660 0.0000 LINE MINIMIZER BRACKET: DX 0.000458011 0.00336827 DU -0.514679 27.8046 DUDX -2244.91 -2.40834 16523.3 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 1401.3127 1346.8151 2762.2220 138.2088 -38.8648 -1299.8094 0.0000 3852.2588 0.0000 8162.1430 0.0000 8162.1430 8162.1430 0.0000 LINE MINIMIZER BRACKET: DX 0.000458011 0.000336827 DU -0.514679 0.276998 DUDX -2244.91 -2.40834 1647.29 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 1400.6338 1346.6040 2761.9250 138.3100 -38.8688 -1298.8999 0.0000 3852.1647 0.0000 8161.8687 0.0000 8161.8687 8161.8687 0.0000 LINE MINIMIZER BRACKET: DX 0.000458011 3.36827e-05 DU -0.514679 0.00270196 DUDX -2244.91 -2.40834 162.538 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 1400.5717 1346.5862 2761.9088 138.3214 -38.8692 -1298.8081 0.0000 3852.1553 0.0000 8161.8661 0.0000 8161.8661 8161.8661 0.0000 LINE MINIMIZER BRACKET: DX 0.000458011 3.36827e-06 DU -0.514679 2.69775e-05 DUDX -2244.91 -2.40834 14.0861 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 1400.5657 1346.5845 2761.9073 138.3225 -38.8693 -1298.7990 0.0000 3852.1543 0.0000 8161.8661 0.0000 8161.8661 8161.8661 0.0000 LINE MINIMIZER BRACKET: DX 0.000458011 3.89336e-07 DU -0.514679 8.22507e-06 DUDX -2244.91 -2.40834 -0.501759 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 1400.5649 1346.5843 2761.9071 138.3227 -38.8693 -1298.7979 0.0000 3852.1542 0.0000 8161.8660 0.0000 8161.8660 8161.8660 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2107.37 TO 2.10737 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 1388.3109 1349.3482 2781.7202 141.1824 -38.8027 -1281.8009 0.0000 3853.3449 0.0000 8193.3031 0.0000 8193.3031 8193.3031 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00396992 DU 0 31.437 DUDX -2107.37 -2107.37 17990.5 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 1398.7330 1346.4811 2761.5155 138.4085 -38.8627 -1297.1291 0.0000 3852.2784 0.0000 8161.4247 0.0000 8161.4247 8161.4247 0.0000 LINE MINIMIZER BRACKET: DX 0.000417212 0.0035527 DU -0.441395 31.8784 DUDX -2107.37 -8.14637 17990.5 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 1397.2733 1346.4662 2761.6380 138.5213 -38.8570 -1295.6865 0.0000 3852.3843 0.0000 8161.7396 0.0000 8161.7396 8161.7396 0.0000 LINE MINIMIZER BRACKET: DX 0.000417212 0.00035527 DU -0.441395 0.31498 DUDX -2107.37 -8.14637 1781.75 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 1398.5828 1346.4766 2761.5088 138.4181 -38.8621 -1296.9857 0.0000 3852.2890 0.0000 8161.4275 0.0000 8161.4275 8161.4275 0.0000 LINE MINIMIZER BRACKET: DX 0.000417212 3.5527e-05 DU -0.441395 0.00287576 DUDX -2107.37 -8.14637 170.743 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 1398.7179 1346.4806 2761.5146 138.4094 -38.8626 -1297.1147 0.0000 3852.2795 0.0000 8161.4246 0.0000 8161.4246 8161.4246 0.0000 LINE MINIMIZER BRACKET: DX 3.5527e-06 3.19743e-05 DU -6.34541e-06 0.00288211 DUDX -8.14637 9.74155 170.743 LINE MINIMIZER REDUCING GRADIENT FROM 2699.65 TO 2.69965 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 1405.4653 1346.4573 2775.1459 138.6995 -38.7985 -1299.5979 0.0000 3853.4874 0.0000 8180.8591 0.0000 8180.8591 8180.8591 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00300344 DU 0 19.4345 DUDX -2699.65 -2699.65 15584.2 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 1398.9856 1345.9717 2761.6050 138.2799 -38.8537 -1297.6135 0.0000 3852.4561 0.0000 8160.8310 0.0000 8160.8310 8160.8310 0.0000 LINE MINIMIZER BRACKET: DX 0.000442087 0.00256135 DU -0.593606 20.0281 DUDX -2699.65 12.8818 15584.2 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 1398.9475 1346.0148 2761.5659 138.2901 -38.8546 -1297.5657 0.0000 3852.4384 0.0000 8160.8365 0.0000 8160.8365 8160.8365 0.0000 LINE MINIMIZER BRACKET: DX 4.42087e-05 0.00256135 DU -0.00541307 20.0281 DUDX -258.03 12.8818 15584.2 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 1398.9817 1345.9759 2761.6008 138.2809 -38.8538 -1297.6087 0.0000 3852.4543 0.0000 8160.8310 0.0000 8160.8310 8160.8310 0.0000 LINE MINIMIZER BRACKET: DX 3.97879e-05 4.42087e-06 DU -0.00541498 1.91129e-06 DUDX -258.03 -14.2061 12.8818 LINE MINIMIZER REDUCING GRADIENT FROM 2990.57 TO 2.99057 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 1414.4521 1348.8418 2774.0381 139.6589 -38.8022 -1310.4442 0.0000 3853.6786 0.0000 8181.4231 0.0000 8181.4231 8181.4231 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00267626 DU 0 20.5921 DUDX -2990.57 -2990.57 18402.7 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 1400.5810 1345.9417 2761.2219 138.2570 -38.8470 -1299.5089 0.0000 3852.6245 0.0000 8160.2702 0.0000 8160.2702 8160.2702 0.0000 LINE MINIMIZER BRACKET: DX 0.000374526 0.00230174 DU -0.560826 21.1529 DUDX -2990.57 -4.07133 18402.7 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 1401.6552 1345.9909 2761.3305 138.2774 -38.8428 -1300.6600 0.0000 3852.7293 0.0000 8160.4806 0.0000 8160.4806 8160.4806 0.0000 LINE MINIMIZER BRACKET: DX 0.000374526 0.000230174 DU -0.560826 0.210373 DUDX -2990.57 -4.07133 1832.07 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 1400.6853 1345.9443 2761.2211 138.2579 -38.8466 -1299.6246 0.0000 3852.6350 0.0000 8160.2722 0.0000 8160.2722 8160.2722 0.0000 LINE MINIMIZER BRACKET: DX 0.000374526 2.30174e-05 DU -0.560826 0.00201889 DUDX -2990.57 -4.07133 179.514 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 1400.5914 1345.9420 2761.2217 138.2571 -38.8470 -1299.5205 0.0000 3852.6256 0.0000 8160.2702 0.0000 8160.2702 8160.2702 0.0000 LINE MINIMIZER BRACKET: DX 0.000374526 2.30174e-06 DU -0.560826 1.92045e-05 DUDX -2990.57 -4.07133 14.287 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 1400.5827 1345.9418 2761.2219 138.2571 -38.8470 -1299.5108 0.0000 3852.6247 0.0000 8160.2702 0.0000 8160.2702 8160.2702 0.0000 LINE MINIMIZER BRACKET: DX 0.000374526 3.77418e-07 DU -0.560826 1.23196e-06 DUDX -2990.57 -4.07133 -1.06111 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 1400.5810 1345.9417 2761.2219 138.2570 -38.8470 -1299.5089 0.0000 3852.6245 0.0000 8160.2702 0.0000 8160.2702 8160.2702 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2452.88 TO 2.45288 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 1393.1016 1347.2868 2774.2892 139.3016 -38.7733 -1288.5896 0.0000 3853.8761 0.0000 8180.4922 0.0000 8180.4922 8180.4922 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00316372 DU 0 20.222 DUDX -2452.88 -2452.88 15237.5 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 1398.9474 1345.7203 2761.0528 138.2160 -38.8373 -1298.1642 0.0000 3852.7970 0.0000 8159.7320 0.0000 8159.7320 8159.7320 0.0000 LINE MINIMIZER BRACKET: DX 0.000438691 0.00272502 DU -0.538176 20.7602 DUDX -2452.88 -0.65359 15237.5 LINE MINIMIZER REDUCING GRADIENT FROM 2898.74 TO 2.89874 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 1405.4654 1348.7412 2770.5913 138.8186 -38.7830 -1304.3000 0.0000 3854.0656 0.0000 8174.5992 0.0000 8174.5992 8174.5992 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00261363 DU 0 14.8671 DUDX -2898.74 -2898.74 14286 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 1399.3385 1345.7921 2760.9336 138.1559 -38.8286 -1299.3093 0.0000 3853.0099 0.0000 8159.0921 0.0000 8159.0921 8159.0921 0.0000 LINE MINIMIZER BRACKET: DX 0.000441143 0.00217249 DU -0.639952 15.5071 DUDX -2898.74 -2.34603 14286 LINE MINIMIZER REDUCING GRADIENT FROM 2583.32 TO 2.58332 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 1408.3347 1348.4508 2774.0585 139.1955 -38.7707 -1306.4897 0.0000 3854.2899 0.0000 8179.0689 0.0000 8179.0689 8179.0689 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00285997 DU 0 19.9768 DUDX -2583.32 -2583.32 16542.1 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 1400.0640 1345.7907 2760.6793 138.1058 -38.8212 -1300.4066 0.0000 3853.1817 0.0000 8158.5937 0.0000 8158.5937 8158.5937 0.0000 LINE MINIMIZER BRACKET: DX 0.000386078 0.00247389 DU -0.498342 20.4752 DUDX -2583.32 1.62047 16542.1 LINE MINIMIZER REDUCING GRADIENT FROM 2682.24 TO 2.68224 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 1395.9390 1344.6090 2771.7223 138.5438 -38.7744 -1292.6557 0.0000 3854.4597 0.0000 8173.8437 0.0000 8173.8437 8173.8437 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00268511 DU 0 15.25 DUDX -2682.24 -2682.24 14014.7 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 1398.7845 1345.1901 2760.7530 138.0111 -38.8141 -1299.2923 0.0000 3853.3856 0.0000 8158.0179 0.0000 8158.0179 8158.0179 0.0000 LINE MINIMIZER BRACKET: DX 0.00043066 0.00225445 DU -0.575882 15.8259 DUDX -2682.24 7.03342 14014.7 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 1398.9019 1345.2431 2760.7162 138.0177 -38.8148 -1299.4059 0.0000 3853.3652 0.0000 8158.0233 0.0000 8158.0233 8158.0233 0.0000 LINE MINIMIZER BRACKET: DX 4.3066e-05 0.00225445 DU -0.00547567 15.8259 DUDX -261.671 7.03342 14014.7 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 1398.7962 1345.1953 2760.7490 138.0118 -38.8142 -1299.3037 0.0000 3853.3836 0.0000 8158.0179 0.0000 8158.0179 8158.0179 0.0000 LINE MINIMIZER BRACKET: DX 4.3066e-06 0.00225445 DU -3.41165e-05 15.8259 DUDX -19.8349 7.03342 14014.7 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 1398.7873 1345.1913 2760.7520 138.0113 -38.8141 -1299.2950 0.0000 3853.3851 0.0000 8158.0179 0.0000 8158.0179 8158.0179 0.0000 LINE MINIMIZER BRACKET: DX 1.01269e-06 0.00225445 DU -1.65828e-07 15.8259 DUDX 0.715446 7.03342 14014.7 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 1398.7845 1345.1901 2760.7530 138.0111 -38.8141 -1299.2923 0.0000 3853.3856 0.0000 8158.0179 0.0000 8158.0179 8158.0179 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2574.95 TO 2.57495 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 1406.2816 1347.7879 2768.3545 139.0349 -38.7565 -1304.8795 0.0000 3854.6526 0.0000 8172.4754 0.0000 8172.4754 8172.4754 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00272613 DU 0 14.4576 DUDX -2574.95 -2574.95 13192.9 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 1399.3572 1345.2248 2760.3719 138.0158 -38.8051 -1300.3127 0.0000 3853.5915 0.0000 8157.4434 0.0000 8157.4434 8157.4434 0.0000 LINE MINIMIZER BRACKET: DX 0.000445505 0.00228062 DU -0.574501 15.0321 DUDX -2574.95 -3.62544 13192.9 PRESSURE: 850 0 0 0 0 0 0 0 0 0 GPRESSURE: 850 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 850 1399.7493 1345.3015 2760.4214 138.0428 -38.8005 -1300.8188 0.0000 3853.6971 0.0000 8157.5928 0.0000 8157.5928 8157.5928 0.0000 LINE MINIMIZER BRACKET: DX 0.000445505 0.000228062 DU -0.574501 0.149402 DUDX -2574.95 -3.62544 1313.86 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 1399.3934 1345.2306 2760.3694 138.0177 -38.8047 -1300.3638 0.0000 3853.6021 0.0000 8157.4448 0.0000 8157.4448 8157.4448 0.0000 LINE MINIMIZER BRACKET: DX 0.000445505 2.28062e-05 DU -0.574501 0.00141881 DUDX -2574.95 -3.62544 128.087 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 1399.3608 1345.2253 2760.3716 138.0160 -38.8051 -1300.3178 0.0000 3853.5926 0.0000 8157.4434 0.0000 8157.4434 8157.4434 0.0000 LINE MINIMIZER BRACKET: DX 0.000445505 2.28062e-06 DU -0.574501 7.52733e-06 DUDX -2574.95 -3.62544 9.54541 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 1399.3581 1345.2249 2760.3719 138.0158 -38.8051 -1300.3140 0.0000 3853.5918 0.0000 8157.4434 0.0000 8157.4434 8157.4434 0.0000 LINE MINIMIZER BRACKET: DX 5.969e-07 1.68372e-06 DU -2.52398e-06 1.00513e-05 DUDX -3.62544 -0.178281 9.54541 LINE MINIMIZER REDUCING GRADIENT FROM 2296.95 TO 2.29695 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 1405.3305 1346.3342 2778.4051 137.5118 -38.7852 -1305.2967 0.0000 3854.8480 0.0000 8178.3477 0.0000 8178.3477 8178.3477 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00298662 DU 0 20.9043 DUDX -2296.95 -2296.95 16200.5 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 1399.6173 1345.0483 2760.6496 137.7859 -38.8030 -1301.0210 0.0000 3853.7461 0.0000 8157.0233 0.0000 8157.0233 8157.0233 0.0000 LINE MINIMIZER BRACKET: DX 0.00036897 0.00261765 DU -0.420023 21.3243 DUDX -2296.95 18.8693 16200.5 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 1399.5853 1345.0620 2760.5968 137.8068 -38.8032 -1300.9514 0.0000 3853.7307 0.0000 8157.0269 0.0000 8157.0269 8157.0269 0.0000 LINE MINIMIZER BRACKET: DX 3.6897e-05 0.00261765 DU -0.0035795 21.3243 DUDX -212.343 18.8693 16200.5 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 1399.6141 1345.0497 2760.6441 137.7880 -38.8030 -1301.0140 0.0000 3853.7446 0.0000 8157.0233 0.0000 8157.0233 8157.0233 0.0000 LINE MINIMIZER BRACKET: DX 3.32073e-05 3.6897e-06 DU -0.00359806 1.85621e-05 DUDX -212.343 -4.24814 18.8693 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 1399.6148 1345.0494 2760.6453 137.7875 -38.8030 -1301.0156 0.0000 3853.7449 0.0000 8157.0233 0.0000 8157.0233 8157.0233 0.0000 LINE MINIMIZER BRACKET: DX 8.44622e-07 2.84508e-06 DU -8.76112e-06 2.73232e-05 DUDX -4.24814 1.04382 18.8693 LINE MINIMIZER REDUCING GRADIENT FROM 2291.71 TO 2.29171 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 1394.9503 1348.0323 2766.5926 139.3081 -38.8021 -1295.5570 0.0000 3855.0082 0.0000 8169.5324 0.0000 8169.5324 8169.5324 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00291674 DU 0 12.5091 DUDX -2291.71 -2291.71 10897.6 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 1398.2760 1345.1816 2760.0834 137.8994 -38.8033 -1300.1621 0.0000 3853.9637 0.0000 8156.4387 0.0000 8156.4387 8156.4387 0.0000 LINE MINIMIZER BRACKET: DX 0.000507892 0.00240884 DU -0.584627 13.0937 DUDX -2291.71 -9.03796 10897.6 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 1397.7189 1345.3014 2760.0507 137.9750 -38.8033 -1299.7431 0.0000 3854.0677 0.0000 8156.5672 0.0000 8156.5672 8156.5672 0.0000 LINE MINIMIZER BRACKET: DX 0.000507892 0.000240884 DU -0.584627 0.128557 DUDX -2291.71 -9.03796 1076.52 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 1398.2181 1345.1919 2760.0733 137.9063 -38.8033 -1300.1207 0.0000 3853.9742 0.0000 8156.4398 0.0000 8156.4398 8156.4398 0.0000 LINE MINIMIZER BRACKET: DX 0.000507892 2.40884e-05 DU -0.584627 0.00110113 DUDX -2291.71 -9.03796 99.4365 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 1398.2702 1345.1826 2760.0823 137.9000 -38.8033 -1300.1580 0.0000 3853.9648 0.0000 8156.4387 0.0000 8156.4387 8156.4387 0.0000 LINE MINIMIZER BRACKET: DX 0.000507892 2.40884e-06 DU -0.584627 2.96633e-06 DUDX -2291.71 -9.03796 1.80858 LINE MINIMIZER REDUCING GRADIENT FROM 2853.42 TO 2.85342 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 1405.7414 1347.2540 2770.2628 137.0784 -38.7937 -1307.8866 0.0000 3855.2450 0.0000 8168.9013 0.0000 8168.9013 8168.9013 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0022951 DU 0 12.4626 DUDX -2853.42 -2853.42 13671.6 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 1399.0729 1345.1467 2760.2564 137.5999 -38.8020 -1301.5809 0.0000 3854.1842 0.0000 8155.8772 0.0000 8155.8772 8155.8772 0.0000 LINE MINIMIZER BRACKET: DX 0.000395295 0.0018998 DU -0.561532 13.0242 DUDX -2853.42 11.068 13671.6 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 1398.9836 1345.1429 2760.2092 137.6270 -38.8022 -1301.4404 0.0000 3854.1622 0.0000 8155.8824 0.0000 8155.8824 8155.8824 0.0000 LINE MINIMIZER BRACKET: DX 3.95295e-05 0.0018998 DU -0.00522727 13.0242 DUDX -275.027 11.068 13671.6 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 1399.0639 1345.1462 2760.2514 137.6026 -38.8021 -1301.5669 0.0000 3854.1820 0.0000 8155.8772 0.0000 8155.8772 8155.8772 0.0000 LINE MINIMIZER BRACKET: DX 3.95295e-06 0.0018998 DU -2.13624e-05 13.0242 DUDX -17.5381 11.068 13671.6 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 1399.0699 1345.1465 2760.2547 137.6008 -38.8020 -1301.5762 0.0000 3854.1835 0.0000 8155.8772 0.0000 8155.8772 8155.8772 0.0000 LINE MINIMIZER BRACKET: DX 2.62491e-06 1.32803e-06 DU -2.18466e-05 4.84133e-07 DUDX -17.5381 1.45757 11.068 LINE MINIMIZER REDUCING GRADIENT FROM 2363.81 TO 2.36381 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 1405.3006 1348.1863 2770.2446 139.5564 -38.7612 -1306.1456 0.0000 3855.4788 0.0000 8173.8600 0.0000 8173.8600 8173.8600 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0027054 DU 0 17.9828 DUDX -2363.81 -2363.81 15698.9 PRESSURE: 870 0 0 0 0 0 0 0 0 0 GPRESSURE: 870 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 870 1399.4256 1345.2350 2759.7956 137.6956 -38.7970 -1302.2516 0.0000 3854.3525 0.0000 8155.4558 0.0000 8155.4558 8155.4558 0.0000 LINE MINIMIZER BRACKET: DX 0.000354854 0.00235054 DU -0.42139 18.4042 DUDX -2363.81 -10.1671 15698.9 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 1399.7376 1345.3452 2759.7843 137.7852 -38.7937 -1302.6864 0.0000 3854.4646 0.0000 8155.6369 0.0000 8155.6369 8155.6369 0.0000 LINE MINIMIZER BRACKET: DX 0.000354854 0.000235054 DU -0.42139 0.181179 DUDX -2363.81 -10.1671 1552.19 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 1399.4541 1345.2442 2759.7840 137.7036 -38.7967 -1302.2955 0.0000 3854.3637 0.0000 8155.4574 0.0000 8155.4574 8155.4574 0.0000 LINE MINIMIZER BRACKET: DX 0.000354854 2.35054e-05 DU -0.42139 0.00161161 DUDX -2363.81 -10.1671 145.95 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 1399.4284 1345.2359 2759.7944 137.6964 -38.7970 -1302.2560 0.0000 3854.3536 0.0000 8155.4558 0.0000 8155.4558 8155.4558 0.0000 LINE MINIMIZER BRACKET: DX 0.000354854 2.35054e-06 DU -0.42139 1.48902e-05 DUDX -2363.81 -10.1671 5.44352 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 1399.4265 1345.2353 2759.7953 137.6958 -38.7970 -1302.2529 0.0000 3854.3529 0.0000 8155.4558 0.0000 8155.4558 8155.4558 0.0000 LINE MINIMIZER BRACKET: DX 0.000354854 7.24104e-07 DU -0.42139 4.77032e-06 DUDX -2363.81 -10.1671 -5.35812 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 1399.4256 1345.2350 2759.7956 137.6956 -38.7970 -1302.2516 0.0000 3854.3525 0.0000 8155.4558 0.0000 8155.4558 8155.4558 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1768.31 TO 1.76831 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 1393.3053 1345.1639 2771.4455 137.8510 -38.7715 -1291.9019 0.0000 3855.6603 0.0000 8172.7526 0.0000 8172.7526 8172.7526 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00352447 DU 0 17.2968 DUDX -1768.31 -1768.31 11579.7 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 1398.0093 1344.8501 2759.8788 137.5663 -38.7940 -1300.9922 0.0000 3854.5249 0.0000 8155.0432 0.0000 8155.0432 8155.0432 0.0000 LINE MINIMIZER BRACKET: DX 0.000466777 0.0030577 DU -0.412522 17.7093 DUDX -1768.31 0.664042 11579.7 LINE MINIMIZER REDUCING GRADIENT FROM 1682.34 TO 1.68234 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 1411.9868 1348.8460 2770.2566 138.8098 -38.7475 -1314.0224 0.0000 3855.8184 0.0000 8172.9476 0.0000 8172.9476 8172.9476 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00357716 DU 0 17.9043 DUDX -1682.34 -1682.34 11694.9 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 1399.2606 1344.9803 2759.6557 137.5740 -38.7884 -1302.7047 0.0000 3854.6868 0.0000 8154.6642 0.0000 8154.6642 8154.6642 0.0000 LINE MINIMIZER BRACKET: DX 0.000449943 0.00312722 DU -0.378998 18.2833 DUDX -1682.34 -1.97347 11694.9 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 1400.2162 1345.1338 2759.7595 137.6045 -38.7845 -1303.8825 0.0000 3854.7995 0.0000 8154.8464 0.0000 8154.8464 8154.8464 0.0000 LINE MINIMIZER BRACKET: DX 0.000449943 0.000312722 DU -0.378998 0.182126 DUDX -1682.34 -1.97347 1166.83 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 1399.3530 1344.9933 2759.6565 137.5761 -38.7880 -1302.8230 0.0000 3854.6981 0.0000 8154.6660 0.0000 8154.6660 8154.6660 0.0000 LINE MINIMIZER BRACKET: DX 0.000449943 3.12722e-05 DU -0.378998 0.00177102 DUDX -1682.34 -1.97347 114.875 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 1399.2698 1344.9816 2759.6557 137.5742 -38.7884 -1302.7165 0.0000 3854.6879 0.0000 8154.6643 0.0000 8154.6643 8154.6643 0.0000 LINE MINIMIZER BRACKET: DX 0.000449943 3.12722e-06 DU -0.378998 1.05942e-05 DUDX -1682.34 -1.97347 9.71102 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 1399.2623 1344.9805 2759.6557 137.5740 -38.7884 -1302.7069 0.0000 3854.6870 0.0000 8154.6642 0.0000 8154.6642 8154.6642 0.0000 LINE MINIMIZER BRACKET: DX 0.000449943 5.75565e-07 DU -0.378998 2.83376e-06 DUDX -1682.34 -1.97347 0.177058 LINE MINIMIZER REDUCING GRADIENT FROM 1770.69 TO 1.77069 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 1396.3187 1350.5187 2771.3874 137.5060 -38.7291 -1299.3628 0.0000 3855.9704 0.0000 8173.6093 0.0000 8173.6093 8173.6093 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00330649 DU 0 18.9451 DUDX -1770.69 -1770.69 13215.8 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 1398.4124 1345.2667 2759.5612 137.4249 -38.7817 -1302.4023 0.0000 3854.8378 0.0000 8154.3190 0.0000 8154.3190 8154.3190 0.0000 LINE MINIMIZER BRACKET: DX 0.000390301 0.00291619 DU -0.345204 19.2903 DUDX -1770.69 1.81643 13215.8 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 1398.4914 1345.2337 2759.5528 137.4381 -38.7824 -1302.4339 0.0000 3854.8227 0.0000 8154.3224 0.0000 8154.3224 8154.3224 0.0000 LINE MINIMIZER BRACKET: DX 3.90301e-05 0.00291619 DU -0.00338895 19.2903 DUDX -175.447 1.81643 13215.8 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 1398.4203 1345.2634 2759.5602 137.4262 -38.7818 -1302.4055 0.0000 3854.8363 0.0000 8154.3191 0.0000 8154.3191 8154.3191 0.0000 LINE MINIMIZER BRACKET: DX 3.90301e-06 0.00291619 DU -2.42236e-05 19.2903 DUDX -15.9101 1.81643 13215.8 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 1398.4133 1345.2663 2759.5611 137.4251 -38.7817 -1302.4027 0.0000 3854.8376 0.0000 8154.3190 0.0000 8154.3190 8154.3190 0.0000 LINE MINIMIZER BRACKET: DX 4.41838e-07 0.00291619 DU -1.60881e-06 19.2903 DUDX -0.190285 1.81643 13215.8 LINE MINIMIZER REDUCING GRADIENT FROM 1507.95 TO 1.50795 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 1392.3835 1348.6789 2772.1991 140.3564 -38.7231 -1295.2665 0.0000 3856.1230 0.0000 8175.7514 0.0000 8175.7514 8175.7514 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00376505 DU 0 21.4323 DUDX -1507.95 -1507.95 12883.6 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 1397.3097 1345.2961 2759.3524 137.5853 -38.7758 -1301.7173 0.0000 3854.9716 0.0000 8154.0220 0.0000 8154.0220 8154.0220 0.0000 LINE MINIMIZER BRACKET: DX 0.000394251 0.0033708 DU -0.297035 21.7293 DUDX -1507.95 1.08462 12883.6 LINE MINIMIZER REDUCING GRADIENT FROM 1328.39 TO 1.32839 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 1414.8448 1347.5410 2771.7264 137.5262 -38.7370 -1315.0854 0.0000 3856.2823 0.0000 8174.0984 0.0000 8174.0984 8174.0984 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00413059 DU 0 20.0764 DUDX -1328.39 -1328.39 11043.2 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 1398.6424 1345.2179 2759.3088 137.4543 -38.7719 -1303.2356 0.0000 3855.1116 0.0000 8153.7276 0.0000 8153.7276 8153.7276 0.0000 LINE MINIMIZER BRACKET: DX 0.000443305 0.00368729 DU -0.294436 20.3708 DUDX -1328.39 0.265879 11043.2 LINE MINIMIZER REDUCING GRADIENT FROM 1351.11 TO 1.35111 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 1399.5092 1344.7043 2772.4742 139.8250 -38.7352 -1299.9429 0.0000 3856.4380 0.0000 8174.2727 0.0000 8174.2727 8174.2727 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00393988 DU 0 20.5451 DUDX -1351.11 -1351.11 11752.2 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 1398.2684 1344.8787 2759.2209 137.5574 -38.7683 -1302.9499 0.0000 3855.2475 0.0000 8153.4547 0.0000 8153.4547 8153.4547 0.0000 LINE MINIMIZER BRACKET: DX 0.000405378 0.0035345 DU -0.272902 20.818 DUDX -1351.11 4.44981 11752.2 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 1398.3010 1344.9097 2759.2147 137.5457 -38.7687 -1302.9790 0.0000 3855.2339 0.0000 8153.4572 0.0000 8153.4572 8153.4572 0.0000 LINE MINIMIZER BRACKET: DX 4.05378e-05 0.0035345 DU -0.00257353 20.818 DUDX -131.04 4.44981 11752.2 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 1398.2716 1344.8818 2759.2201 137.5562 -38.7684 -1302.9528 0.0000 3855.2461 0.0000 8153.4547 0.0000 8153.4547 8153.4547 0.0000 LINE MINIMIZER BRACKET: DX 4.05378e-06 0.0035345 DU -1.7529e-05 20.818 DUDX -9.09847 4.44981 11752.2 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 1398.2692 1344.8795 2759.2207 137.5571 -38.7683 -1302.9506 0.0000 3855.2471 0.0000 8153.4547 0.0000 8153.4547 8153.4547 0.0000 LINE MINIMIZER BRACKET: DX 3.02581e-06 1.02796e-06 DU -2.19717e-05 4.44278e-06 DUDX -9.09847 1.01423 4.44981 LINE MINIMIZER REDUCING GRADIENT FROM 1356.62 TO 1.35662 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 1393.9472 1344.1458 2768.5258 138.1921 -38.7313 -1294.5000 0.0000 3856.5921 0.0000 8168.1717 0.0000 8168.1717 8168.1717 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00380767 DU 0 14.7171 DUDX -1356.62 -1356.62 9078.59 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 1397.2912 1344.5007 2759.0848 137.5067 -38.7638 -1301.9213 0.0000 3855.4211 0.0000 8153.1194 0.0000 8153.1194 8153.1194 0.0000 LINE MINIMIZER BRACKET: DX 0.000494621 0.00331305 DU -0.33523 15.0523 DUDX -1356.62 1.05462 9078.59 LINE MINIMIZER REDUCING GRADIENT FROM 1809.22 TO 1.80922 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 0.0226872 s/step 0.262583 days/ns 81.3125 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 1408.9925 1345.1754 2764.5007 138.8946 -38.7398 -1312.4953 0.0000 3856.7764 0.0000 8163.1045 0.0000 8163.1045 8163.1045 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00279603 DU 0 9.98511 DUDX -1809.22 -1809.22 8956.5 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 1398.8244 1344.3174 2758.8145 137.6242 -38.7600 -1303.7745 0.0000 3855.6481 0.0000 8152.6940 0.0000 8152.6940 8152.6940 0.0000 LINE MINIMIZER BRACKET: DX 0.000470099 0.00232593 DU -0.425452 10.4106 DUDX -1809.22 -0.76935 8956.5 LINE MINIMIZER REDUCING GRADIENT FROM 2140.61 TO 2.14061 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 1398.1897 1344.7459 2765.6821 137.7159 -38.7539 -1302.2759 0.0000 3857.0110 0.0000 8162.3147 0.0000 8162.3147 8162.3147 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232797 DU 0 9.62071 DUDX -2140.61 -2140.61 10397.6 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 1398.3598 1344.1297 2758.7163 137.5179 -38.7593 -1303.5748 0.0000 3855.8798 0.0000 8152.2694 0.0000 8152.2694 8152.2694 0.0000 LINE MINIMIZER BRACKET: DX 0.000397182 0.00193078 DU -0.424558 10.0453 DUDX -2140.61 2.29408 10397.6 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 1398.3997 1344.1437 2758.7025 137.5263 -38.7594 -1303.5958 0.0000 3855.8566 0.0000 8152.2736 0.0000 8152.2736 8152.2736 0.0000 LINE MINIMIZER BRACKET: DX 3.97182e-05 0.00193078 DU -0.00415593 10.0453 DUDX -211.902 2.29408 10397.6 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 1398.3637 1344.1311 2758.7147 137.5188 -38.7593 -1303.5769 0.0000 3855.8775 0.0000 8152.2695 0.0000 8152.2695 8152.2695 0.0000 LINE MINIMIZER BRACKET: DX 3.97182e-06 0.00193078 DU -3.55852e-05 10.0453 DUDX -19.1246 2.29408 10397.6 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 1398.3602 1344.1299 2758.7161 137.5180 -38.7593 -1303.5751 0.0000 3855.8795 0.0000 8152.2694 0.0000 8152.2694 8152.2694 0.0000 LINE MINIMIZER BRACKET: DX 4.04836e-07 0.00193078 DU -2.263e-06 10.0453 DUDX 0.110937 2.29408 10397.6 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 1398.3598 1344.1297 2758.7163 137.5179 -38.7593 -1303.5748 0.0000 3855.8798 0.0000 8152.2694 0.0000 8152.2694 8152.2694 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2020.65 TO 2.02065 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 1394.7398 1345.4794 2763.5251 138.0558 -38.7530 -1298.7368 0.0000 3857.2411 0.0000 8161.5513 0.0000 8161.5513 8161.5513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00242447 DU 0 9.28192 DUDX -2020.65 -2020.65 9705.46 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 1397.3453 1344.1204 2758.3468 137.4951 -38.7585 -1302.8183 0.0000 3856.1140 0.0000 8151.8448 0.0000 8151.8448 8151.8448 0.0000 LINE MINIMIZER BRACKET: DX 0.000418784 0.00200568 DU -0.424595 9.70651 DUDX -2020.65 -6.47215 9705.46 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 1396.9168 1344.1518 2758.3467 137.5013 -38.7581 -1302.4444 0.0000 3856.2264 0.0000 8151.9404 0.0000 8151.9404 8151.9404 0.0000 LINE MINIMIZER BRACKET: DX 0.000418784 0.000200568 DU -0.424595 0.0955632 DUDX -2020.65 -6.47215 959.6 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 1397.3008 1344.1225 2758.3416 137.4952 -38.7585 -1302.7813 0.0000 3856.1253 0.0000 8151.8457 0.0000 8151.8457 8151.8457 0.0000 LINE MINIMIZER BRACKET: DX 0.000418784 2.00568e-05 DU -0.424595 0.00084002 DUDX -2020.65 -6.47215 90.0916 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 1397.3408 1344.1206 2758.3462 137.4951 -38.7585 -1302.8146 0.0000 3856.1152 0.0000 8151.8448 0.0000 8151.8448 8151.8448 0.0000 LINE MINIMIZER BRACKET: DX 2.00568e-06 1.80512e-05 DU -1.47248e-05 0.000854744 DUDX -6.47215 3.18381 90.0916 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 1397.3415 1344.1206 2758.3463 137.4951 -38.7585 -1302.8152 0.0000 3856.1150 0.0000 8151.8448 0.0000 8151.8448 8151.8448 0.0000 LINE MINIMIZER BRACKET: DX 3.0335e-07 1.80512e-05 DU -1.02851e-05 0.000854744 DUDX 1.72338 3.18381 90.0916 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 1397.3408 1344.1206 2758.3462 137.4951 -38.7585 -1302.8146 0.0000 3856.1152 0.0000 8151.8448 0.0000 8151.8448 8151.8448 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2135.8 TO 2.1358 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 1408.6596 1344.6105 2764.6861 138.0147 -38.7297 -1314.0017 0.0000 3857.4879 0.0000 8160.7273 0.0000 8160.7273 8160.7273 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0022629 DU 0 8.88248 DUDX -2135.8 -2135.8 9985.32 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 1398.9577 1343.9682 2758.2563 137.4784 -38.7537 -1304.8439 0.0000 3856.3561 0.0000 8151.4190 0.0000 8151.4190 8151.4190 0.0000 LINE MINIMIZER BRACKET: DX 0.000398699 0.0018642 DU -0.425797 9.30828 DUDX -2135.8 -0.147819 9985.32 LINE MINIMIZER REDUCING GRADIENT FROM 2318.52 TO 2.31852 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 1398.8608 1344.9301 2763.2606 137.0772 -38.7304 -1304.2543 0.0000 3857.7421 0.0000 8158.8861 0.0000 8158.8861 8158.8861 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020654 DU 0 7.46708 DUDX -2318.52 -2318.52 9559.64 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 1398.5702 1343.9091 2758.0953 137.2967 -38.7495 -1304.7972 0.0000 3856.6259 0.0000 8150.9506 0.0000 8150.9506 8150.9506 0.0000 LINE MINIMIZER BRACKET: DX 0.000403505 0.00166189 DU -0.46841 7.93549 DUDX -2318.52 -2.83142 9559.64 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 1398.4626 1343.9196 2758.1896 137.2364 -38.7477 -1304.7684 0.0000 3856.7372 0.0000 8151.0295 0.0000 8151.0295 8151.0295 0.0000 LINE MINIMIZER BRACKET: DX 0.000403505 0.000166189 DU -0.46841 0.0788474 DUDX -2318.52 -2.83142 951.654 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 1398.5581 1343.9093 2758.1005 137.2903 -38.7493 -1304.7946 0.0000 3856.6371 0.0000 8150.9514 0.0000 8150.9514 8150.9514 0.0000 LINE MINIMIZER BRACKET: DX 0.000403505 1.66189e-05 DU -0.46841 0.000754431 DUDX -2318.52 -2.83142 92.5967 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 1398.5690 1343.9091 2758.0958 137.2960 -38.7495 -1304.7970 0.0000 3856.6271 0.0000 8150.9506 0.0000 8150.9506 8150.9506 0.0000 LINE MINIMIZER BRACKET: DX 0.000403505 1.66189e-06 DU -0.46841 1.08509e-05 DUDX -2318.52 -2.83142 6.71119 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 1398.5700 1343.9091 2758.0954 137.2966 -38.7495 -1304.7972 0.0000 3856.6261 0.0000 8150.9506 0.0000 8150.9506 8150.9506 0.0000 LINE MINIMIZER BRACKET: DX 0.000403505 2.51345e-07 DU -0.46841 3.94965e-06 DUDX -2318.52 -2.83142 -1.38819 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 1398.5702 1343.9091 2758.0953 137.2967 -38.7495 -1304.7972 0.0000 3856.6259 0.0000 8150.9506 0.0000 8150.9506 8150.9506 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2059.58 TO 2.05958 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 1390.7994 1343.9591 2761.8555 137.7984 -38.7083 -1296.3722 0.0000 3858.0317 0.0000 8157.3636 0.0000 8157.3636 8157.3636 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0023026 DU 0 6.41294 DUDX -2059.58 -2059.58 7627.92 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 1396.4997 1343.6592 2757.8788 137.2989 -38.7410 -1303.0725 0.0000 3856.9237 0.0000 8150.4469 0.0000 8150.4469 8150.4469 0.0000 LINE MINIMIZER BRACKET: DX 0.000489444 0.00181316 DU -0.503736 6.91668 DUDX -2059.58 0.907503 7627.92 LINE MINIMIZER REDUCING GRADIENT FROM 2206.38 TO 2.20638 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 1410.2307 1345.3967 2763.1764 136.1543 -38.7155 -1316.2919 0.0000 3858.3459 0.0000 8158.2965 0.0000 8158.2965 8158.2965 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00212728 DU 0 7.84962 DUDX -2206.38 -2206.38 9599.36 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 1398.7156 1343.7530 2757.7326 136.9817 -38.7366 -1305.6282 0.0000 3857.1889 0.0000 8150.0069 0.0000 8150.0069 8150.0069 0.0000 LINE MINIMIZER BRACKET: DX 0.000398006 0.00172927 DU -0.439923 8.28955 DUDX -2206.38 -3.73125 9599.36 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 1399.7288 1343.8270 2757.8320 136.8586 -38.7346 -1306.7269 0.0000 3857.3042 0.0000 8150.0891 0.0000 8150.0891 8150.0891 0.0000 LINE MINIMIZER BRACKET: DX 0.000398006 0.000172927 DU -0.439923 0.0821788 DUDX -2206.38 -3.73125 954.33 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 1398.8155 1343.7595 2757.7381 136.9690 -38.7364 -1305.7384 0.0000 3857.2004 0.0000 8150.0077 0.0000 8150.0077 8150.0077 0.0000 LINE MINIMIZER BRACKET: DX 0.000398006 1.72927e-05 DU -0.439923 0.00077891 DUDX -2206.38 -3.73125 92.0452 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 1398.7256 1343.7537 2757.7331 136.9804 -38.7365 -1305.6393 0.0000 3857.1900 0.0000 8150.0070 0.0000 8150.0070 8150.0070 0.0000 LINE MINIMIZER BRACKET: DX 0.000398006 1.72927e-06 DU -0.439923 1.29654e-05 DUDX -2206.38 -3.73125 5.84611 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 1398.7172 1343.7531 2757.7327 136.9815 -38.7366 -1305.6301 0.0000 3857.1891 0.0000 8150.0070 0.0000 8150.0070 8150.0070 0.0000 LINE MINIMIZER BRACKET: DX 0.000398006 2.87311e-07 DU -0.439923 2.23091e-06 DUDX -2206.38 -3.73125 -2.14002 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 1398.7156 1343.7530 2757.7326 136.9817 -38.7366 -1305.6282 0.0000 3857.1889 0.0000 8150.0069 0.0000 8150.0069 8150.0069 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2162.62 TO 2.16262 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 1398.0521 1343.3041 2760.8327 137.8740 -38.7032 -1303.8321 0.0000 3858.6198 0.0000 8156.1472 0.0000 8156.1472 8156.1472 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00215861 DU 0 6.1403 DUDX -2162.62 -2162.62 7858.65 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 1398.1912 1343.4078 2757.3772 137.0653 -38.7297 -1305.3062 0.0000 3857.4969 0.0000 8149.5025 0.0000 8149.5025 8149.5025 0.0000 LINE MINIMIZER BRACKET: DX 0.000466155 0.00169245 DU -0.504453 6.64475 DUDX -2162.62 -1.56252 7858.65 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2295.12 TO 2.29512 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 1415.3111 1362.6268 3127.3890 163.6421 -38.8091 -1267.5387 0.0000 3857.5674 0.0000 8620.1886 0.0000 8620.1886 8620.1886 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00878074 DU 0 470.686 DUDX -2295.12 -2295.12 107481 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 1396.0942 1343.3635 2759.9428 137.0312 -38.7375 -1302.7238 0.0000 3857.5036 0.0000 8152.4739 0.0000 8152.4739 8152.4739 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000878074 DU 0 2.9714 DUDX -2295.12 -2295.12 9069.19 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 1397.6995 1343.3639 2757.2646 137.0090 -38.7313 -1304.8052 0.0000 3857.4982 0.0000 8149.2986 0.0000 8149.2986 8149.2986 0.0000 LINE MINIMIZER BRACKET: DX 0.000177429 0.000700645 DU -0.203904 3.1753 DUDX -2295.12 -2.73596 9069.19 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 1397.5148 1343.3514 2757.3080 136.9937 -38.7319 -1304.6045 0.0000 3857.4988 0.0000 8149.3301 0.0000 8149.3301 8149.3301 0.0000 LINE MINIMIZER BRACKET: DX 0.000177429 7.00645e-05 DU -0.203904 0.031553 DUDX -2295.12 -2.73596 903.356 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 1397.6808 1343.3625 2757.2667 137.0073 -38.7313 -1304.7852 0.0000 3857.4983 0.0000 8149.2989 0.0000 8149.2989 8149.2989 0.0000 LINE MINIMIZER BRACKET: DX 0.000177429 7.00645e-06 DU -0.203904 0.000296245 DUDX -2295.12 -2.73596 87.8519 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 1397.6976 1343.3637 2757.2647 137.0088 -38.7313 -1304.8032 0.0000 3857.4982 0.0000 8149.2986 0.0000 8149.2986 8149.2986 0.0000 LINE MINIMIZER BRACKET: DX 0.000177429 7.00645e-07 DU -0.203904 3.46579e-06 DUDX -2295.12 -2.73596 6.32261 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 1397.6991 1343.3638 2757.2646 137.0090 -38.7313 -1304.8049 0.0000 3857.4982 0.0000 8149.2986 0.0000 8149.2986 8149.2986 0.0000 LINE MINIMIZER BRACKET: DX 1.24759e-07 5.75885e-07 DU -1.29409e-06 4.75989e-06 DUDX -2.73596 -1.12296 6.32261 LINE MINIMIZER REDUCING GRADIENT FROM 802.197 TO 0.802197 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 1828.8635 1502.7528 3216.6884 197.2117 -38.9108 -1224.4081 0.0000 3857.9678 0.0000 9340.1653 0.0000 9340.1653 9340.1653 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0368154 DU 0 1190.87 DUDX -802.197 -802.197 64967.2 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 1399.3839 1342.9033 2761.4323 138.3292 -38.7492 -1302.0964 0.0000 3857.5437 0.0000 8158.7468 0.0000 8158.7468 8158.7468 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00368154 DU 0 9.44819 DUDX -802.197 -802.197 5929.95 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 1397.4168 1343.1178 2757.2488 137.1102 -38.7334 -1304.5409 0.0000 3857.5036 0.0000 8149.1230 0.0000 8149.1230 8149.1230 0.0000 LINE MINIMIZER BRACKET: DX 0.000438365 0.00324318 DU -0.175602 9.62379 DUDX -802.197 0.931598 5929.95 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 1397.4391 1343.1401 2757.2442 137.0994 -38.7332 -1304.5680 0.0000 3857.5031 0.0000 8149.1247 0.0000 8149.1247 8149.1247 0.0000 LINE MINIMIZER BRACKET: DX 4.38365e-05 0.00324318 DU -0.00171764 9.62379 DUDX -79.3639 0.931598 5929.95 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 1397.4190 1343.1200 2757.2483 137.1091 -38.7334 -1304.5436 0.0000 3857.5036 0.0000 8149.1230 0.0000 8149.1230 8149.1230 0.0000 LINE MINIMIZER BRACKET: DX 4.38365e-06 0.00324318 DU -1.09885e-05 9.62379 DUDX -7.09777 0.931598 5929.95 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 1397.4171 1343.1181 2757.2488 137.1100 -38.7334 -1304.5412 0.0000 3857.5036 0.0000 8149.1230 0.0000 8149.1230 8149.1230 0.0000 LINE MINIMIZER BRACKET: DX 3.78978e-06 5.93868e-07 DU -1.70571e-05 6.06858e-06 DUDX -7.09777 -0.156165 0.931598 LINE MINIMIZER REDUCING GRADIENT FROM 771.983 TO 0.771983 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 1632.7636 1451.8091 3131.7605 168.6787 -38.9525 -1332.0598 0.0000 3858.2210 0.0000 8872.2206 0.0000 8872.2206 8872.2206 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0292727 DU 0 723.098 DUDX -771.983 -771.983 49890.8 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 1403.6332 1343.0234 2761.1432 136.7575 -38.7553 -1309.0159 0.0000 3857.5740 0.0000 8154.3600 0.0000 8154.3600 8154.3600 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00292727 DU 0 5.23707 DUDX -771.983 -771.983 4350.72 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 1398.1078 1342.9480 2757.3533 137.0067 -38.7367 -1305.2406 0.0000 3857.5142 0.0000 8148.9526 0.0000 8148.9526 8148.9526 0.0000 LINE MINIMIZER BRACKET: DX 0.000441189 0.00248608 DU -0.170376 5.40744 DUDX -771.983 -0.289969 4350.72 LINE MINIMIZER REDUCING GRADIENT FROM 790.608 TO 0.790608 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 1491.6574 1436.8800 2962.4346 167.9513 -38.8159 -1256.3802 0.0000 3858.4311 0.0000 8622.1584 0.0000 8622.1584 8622.1584 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0246405 DU 0 473.206 DUDX -790.608 -790.608 39090.1 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 1396.6252 1343.7082 2757.8936 137.8569 -38.7450 -1303.0034 0.0000 3857.6045 0.0000 8151.9400 0.0000 8151.9400 8151.9400 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00246405 DU 0 2.9874 DUDX -790.608 -790.608 3215.96 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 1397.6248 1342.9462 2757.1043 137.1351 -38.7383 -1304.8438 0.0000 3857.5320 0.0000 8148.7603 0.0000 8148.7603 8148.7603 0.0000 LINE MINIMIZER BRACKET: DX 0.000486294 0.00197775 DU -0.192297 3.17969 DUDX -790.608 -0.168414 3215.96 LINE MINIMIZER REDUCING GRADIENT FROM 925.879 TO 0.925879 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 1468.7324 1392.5825 2903.8049 151.0917 -38.8188 -1302.1652 0.0000 3858.4881 0.0000 8433.7157 0.0000 8433.7157 8433.7157 0.0000 LINE MINIMIZER BRACKET: DX 0 0.017075 DU 0 284.955 DUDX -925.879 -925.879 34127.8 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 1398.3633 1342.9058 2758.2660 137.0969 -38.7466 -1305.3017 0.0000 3857.6265 0.0000 8150.2102 0.0000 8150.2102 8150.2102 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017075 DU 0 1.44992 DUDX -925.879 -925.879 2623.19 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 1397.6809 1342.8285 2757.1132 137.0942 -38.7405 -1304.9787 0.0000 3857.5566 0.0000 8148.5542 0.0000 8148.5542 8148.5542 0.0000 LINE MINIMIZER BRACKET: DX 0.000445328 0.00126217 DU -0.206078 1.656 DUDX -925.879 0.284698 2623.19 LINE MINIMIZER REDUCING GRADIENT FROM 1086.62 TO 1.08662 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 1451.3645 1372.7735 2856.9767 147.5726 -38.8249 -1304.7075 0.0000 3858.5442 0.0000 8343.6990 0.0000 8343.6990 8343.6990 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0124742 DU 0 195.145 DUDX -1086.62 -1086.62 32314.9 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 1399.0869 1342.5012 2757.7922 137.1019 -38.7492 -1306.0989 0.0000 3857.6545 0.0000 8149.2886 0.0000 8149.2886 8149.2886 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124742 DU 0 0.734339 DUDX -1086.62 -1086.62 2264.14 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 1398.0403 1342.6414 2757.1066 137.0714 -38.7433 -1305.3702 0.0000 3857.5883 0.0000 8148.3344 0.0000 8148.3344 8148.3344 0.0000 LINE MINIMIZER BRACKET: DX 0.000404544 0.000842875 DU -0.219802 0.954141 DUDX -1086.62 -0.0514022 2264.14 LINE MINIMIZER REDUCING GRADIENT FROM 1038.54 TO 1.03854 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 1409.7132 1366.0281 2826.9667 145.0172 -38.8072 -1281.3751 0.0000 3858.5712 0.0000 8286.1141 0.0000 8286.1141 8286.1141 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0114333 DU 0 137.78 DUDX -1038.54 -1038.54 25133.9 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 1396.2102 1342.5191 2757.3130 137.2123 -38.7500 -1303.5485 0.0000 3857.6858 0.0000 8148.6419 0.0000 8148.6419 8148.6419 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114333 DU 0 0.307485 DUDX -1038.54 -1038.54 1576.61 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 1397.2336 1342.5273 2757.0088 137.1098 -38.7460 -1304.6619 0.0000 3857.6270 0.0000 8148.0986 0.0000 8148.0986 8148.0986 0.0000 LINE MINIMIZER BRACKET: DX 0.00045408 0.000689255 DU -0.235823 0.543308 DUDX -1038.54 -0.0559739 1576.61 LINE MINIMIZER REDUCING GRADIENT FROM 1249.68 TO 1.24968 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 1423.7786 1364.2611 2817.7767 143.7526 -38.7614 -1303.0531 0.0000 3858.6148 0.0000 8266.3692 0.0000 8266.3692 8266.3692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00870554 DU 0 118.271 DUDX -1249.68 -1249.68 28385 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 1397.3524 1342.6157 2757.2785 137.1594 -38.7478 -1305.0781 0.0000 3857.7250 0.0000 8148.3050 0.0000 8148.3050 8148.3050 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000870554 DU 0 0.206392 DUDX -1249.68 -1249.68 1723.55 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 1397.2148 1342.5080 2756.9644 137.1140 -38.7468 -1304.8525 0.0000 3857.6682 0.0000 8147.8700 0.0000 8147.8700 8147.8700 0.0000 LINE MINIMIZER BRACKET: DX 0.000365867 0.000504687 DU -0.228582 0.434974 DUDX -1249.68 0.0752467 1723.55 LINE MINIMIZER REDUCING GRADIENT FROM 981.62 TO 0.98162 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 1432.8073 1366.2094 2815.5992 141.0902 -38.7893 -1313.1580 0.0000 3858.6807 0.0000 8262.4394 0.0000 8262.4394 8262.4394 0.0000 LINE MINIMIZER BRACKET: DX 0 0.010147 DU 0 114.569 DUDX -981.62 -981.62 23574.4 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 1398.2181 1343.0127 2757.2426 136.9236 -38.7513 -1306.2977 0.0000 3857.7688 0.0000 8148.1168 0.0000 8148.1168 8148.1168 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010147 DU 0 0.246744 DUDX -981.62 -981.62 1468.29 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 1397.5488 1342.6605 2756.9275 137.0220 -38.7486 -1305.4483 0.0000 3857.7085 0.0000 8147.6704 0.0000 8147.6704 8147.6704 0.0000 LINE MINIMIZER BRACKET: DX 0.000406621 0.000608079 DU -0.199612 0.446355 DUDX -981.62 -0.117461 1468.29 LINE MINIMIZER REDUCING GRADIENT FROM 893.909 TO 0.893909 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 1408.8895 1360.8547 2814.9693 140.6853 -38.7787 -1286.5791 0.0000 3858.7647 0.0000 8258.8057 0.0000 8258.8057 8258.8057 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0102886 DU 0 111.135 DUDX -893.909 -893.909 22451.2 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 1395.9679 1342.7476 2757.3028 136.8030 -38.7518 -1303.9267 0.0000 3857.8134 0.0000 8147.9562 0.0000 8147.9562 8147.9562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102886 DU 0 0.285777 DUDX -893.909 -893.909 1449.64 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 1396.8748 1342.6484 2756.9274 136.9231 -38.7498 -1304.8774 0.0000 3857.7485 0.0000 8147.4950 0.0000 8147.4950 8147.4950 0.0000 LINE MINIMIZER BRACKET: DX 0.000392478 0.000636384 DU -0.175442 0.46122 DUDX -893.909 -0.0816946 1449.64 LINE MINIMIZER REDUCING GRADIENT FROM 840.31 TO 0.84031 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 1420.9387 1358.4876 2809.0356 145.1289 -38.7708 -1297.2124 0.0000 3858.8369 0.0000 8256.4445 0.0000 8256.4445 8256.4445 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0101637 DU 0 108.95 DUDX -840.31 -840.31 22288.8 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 1396.7367 1342.6152 2756.7946 137.2192 -38.7522 -1304.6558 0.0000 3857.8567 0.0000 8147.8143 0.0000 8147.8143 8147.8143 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00101637 DU 0 0.319317 DUDX -840.31 -840.31 1468.87 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 1396.7593 1342.5948 2756.7417 137.0173 -38.7507 -1304.8108 0.0000 3857.7878 0.0000 8147.3395 0.0000 8147.3395 8147.3395 0.0000 LINE MINIMIZER BRACKET: DX 0.000369891 0.00064648 DU -0.155435 0.474752 DUDX -840.31 -0.0827775 1468.87 LINE MINIMIZER REDUCING GRADIENT FROM 715.115 TO 0.715115 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 1431.9626 1350.0331 2804.4911 139.7918 -38.7554 -1311.6774 0.0000 3858.9191 0.0000 8234.7648 0.0000 8234.7648 8234.7648 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0108447 DU 0 87.4253 DUDX -715.115 -715.115 16774.4 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 1398.1920 1341.9857 2757.1253 136.8145 -38.7514 -1305.7460 0.0000 3857.9004 0.0000 8147.5205 0.0000 8147.5205 8147.5205 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108447 DU 0 0.181007 DUDX -715.115 -715.115 1048.56 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 1397.2843 1342.3117 2756.7783 136.9222 -38.7510 -1305.1966 0.0000 3857.8335 0.0000 8147.1824 0.0000 8147.1824 8147.1824 0.0000 LINE MINIMIZER BRACKET: DX 0.000439626 0.000644844 DU -0.15715 0.338157 DUDX -715.115 0.107654 1048.56 LINE MINIMIZER REDUCING GRADIENT FROM 784.771 TO 0.784771 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 1406.6034 1346.5527 2784.0622 139.2898 -38.7966 -1288.4348 0.0000 3858.9810 0.0000 8208.2578 0.0000 8208.2578 8208.2578 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00910076 DU 0 61.0755 DUDX -784.771 -784.771 14221.4 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 1396.7269 1341.5410 2756.7334 136.8535 -38.7558 -1303.8979 0.0000 3857.9477 0.0000 8147.1488 0.0000 8147.1488 8147.1488 0.0000 LINE MINIMIZER BRACKET: DX 0.000910076 0.00819069 DU -0.0336113 61.1091 DUDX -784.771 711.145 14221.4 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 1396.9506 1341.8742 2756.6781 136.8777 -38.7535 -1304.5254 0.0000 3857.8934 0.0000 8146.9950 0.0000 8146.9950 8146.9950 0.0000 LINE MINIMIZER BRACKET: DX 0.000477503 0.000432573 DU -0.187398 0.153786 DUDX -784.771 -0.0744836 711.145 LINE MINIMIZER REDUCING GRADIENT FROM 867.676 TO 0.867676 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 1415.3470 1348.4150 2788.0164 138.8243 -38.8061 -1307.3337 0.0000 3859.0417 0.0000 8203.5046 0.0000 8203.5046 8203.5046 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00774766 DU 0 56.5096 DUDX -867.676 -867.676 15435.8 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 1397.5182 1341.5451 2756.9067 136.7592 -38.7591 -1305.0214 0.0000 3858.0076 0.0000 8146.9564 0.0000 8146.9564 8146.9564 0.0000 LINE MINIMIZER BRACKET: DX 0.000774766 0.00697289 DU -0.038585 56.5482 DUDX -867.676 767.874 15435.8 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 1397.2166 1341.6724 2756.7185 136.8061 -38.7565 -1304.7944 0.0000 3857.9539 0.0000 8146.8167 0.0000 8146.8167 8146.8167 0.0000 LINE MINIMIZER BRACKET: DX 0.000410977 0.000363789 DU -0.17828 0.139695 DUDX -867.676 0.0492364 767.874 LINE MINIMIZER REDUCING GRADIENT FROM 782.761 TO 0.782761 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 1420.3550 1351.2392 2776.7753 140.2063 -38.7646 -1312.2311 0.0000 3859.1127 0.0000 8196.6929 0.0000 8196.6929 8196.6929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00810556 DU 0 49.8762 DUDX -782.761 -782.761 13101.6 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 1398.1059 1341.7388 2756.4970 136.8930 -38.7575 -1305.8030 0.0000 3858.0693 0.0000 8146.7434 0.0000 8146.7434 8146.7434 0.0000 LINE MINIMIZER BRACKET: DX 0.000810556 0.007295 DU -0.0733065 49.9495 DUDX -782.761 602.043 13101.6 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 1397.6804 1341.6856 2756.5329 136.8483 -38.7571 -1305.3719 0.0000 3858.0191 0.0000 8146.6374 0.0000 8146.6374 8146.6374 0.0000 LINE MINIMIZER BRACKET: DX 0.000458208 0.000352348 DU -0.179356 0.10605 DUDX -782.761 -0.0752509 602.043 LINE MINIMIZER REDUCING GRADIENT FROM 742.696 TO 0.742696 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 1395.5003 1342.8911 2788.3267 139.2800 -38.7823 -1288.1145 0.0000 3859.2271 0.0000 8198.3284 0.0000 8198.3284 8198.3284 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00809434 DU 0 51.6911 DUDX -742.696 -742.696 13472.2 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 1396.4498 1341.0189 2756.8868 136.8040 -38.7599 -1303.9225 0.0000 3858.1393 0.0000 8146.6164 0.0000 8146.6164 8146.6164 0.0000 LINE MINIMIZER BRACKET: DX 0.000809434 0.0072849 DU -0.0209677 51.7121 DUDX -742.696 690.479 13472.2 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 1397.0147 1341.3183 2756.6370 136.8174 -38.7585 -1304.6286 0.0000 3858.0814 0.0000 8146.4817 0.0000 8146.4817 8146.4817 0.0000 LINE MINIMIZER BRACKET: DX 0.000419351 0.000390082 DU -0.155674 0.134706 DUDX -742.696 0.132998 690.479 LINE MINIMIZER REDUCING GRADIENT FROM 879.556 TO 0.879556 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 1412.8918 1347.2331 2775.7829 138.9176 -38.7827 -1308.2611 0.0000 3859.3333 0.0000 8187.1150 0.0000 8187.1150 8187.1150 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00655346 DU 0 40.6333 DUDX -879.556 -879.556 13284.3 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 1397.5898 1341.1492 2756.5165 136.8235 -38.7612 -1305.1552 0.0000 3858.2060 0.0000 8146.3685 0.0000 8146.3685 8146.3685 0.0000 LINE MINIMIZER BRACKET: DX 0.000655346 0.00589811 DU -0.113182 40.7465 DUDX -879.556 534.405 13284.3 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 1397.3459 1341.1933 2756.5091 136.8158 -38.7602 -1304.9605 0.0000 3858.1589 0.0000 8146.3023 0.0000 8146.3023 8146.3023 0.0000 LINE MINIMIZER BRACKET: DX 0.000407704 0.000247642 DU -0.179346 0.0661641 DUDX -879.556 -0.0774093 534.405 LINE MINIMIZER REDUCING GRADIENT FROM 851.936 TO 0.851936 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 1414.5188 1347.1615 2777.6129 137.7764 -38.7784 -1312.6206 0.0000 3859.4528 0.0000 8185.1234 0.0000 8185.1234 8185.1234 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00650761 DU 0 38.8211 DUDX -851.936 -851.936 12768.3 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 1398.1354 1341.0840 2756.6817 136.7021 -38.7622 -1305.9362 0.0000 3858.2878 0.0000 8146.1925 0.0000 8146.1925 8146.1925 0.0000 LINE MINIMIZER BRACKET: DX 0.000650761 0.00585685 DU -0.109802 38.9309 DUDX -851.936 514.284 12768.3 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 1397.8140 1341.1068 2756.5659 136.7395 -38.7615 -1305.5744 0.0000 3858.2392 0.0000 8146.1295 0.0000 8146.1295 8146.1295 0.0000 LINE MINIMIZER BRACKET: DX 0.000405761 0.000245 DU -0.172812 0.0630106 DUDX -851.936 0.0504482 514.284 LINE MINIMIZER REDUCING GRADIENT FROM 716.446 TO 0.716446 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 1394.3097 1346.0630 2773.2769 140.6461 -38.7526 -1289.5483 0.0000 3859.5543 0.0000 8185.5490 0.0000 8185.5490 8185.5490 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00742155 DU 0 39.4195 DUDX -716.446 -716.446 11348.3 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 1396.4619 1340.9315 2756.2855 136.9189 -38.7608 -1304.1623 0.0000 3858.3702 0.0000 8146.0449 0.0000 8146.0449 8146.0449 0.0000 LINE MINIMIZER BRACKET: DX 0.000742155 0.00667939 DU -0.0846622 39.5042 DUDX -716.446 488.327 11348.3 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 1396.9832 1340.9847 2756.3467 136.8405 -38.7611 -1304.7397 0.0000 3858.3171 0.0000 8145.9714 0.0000 8145.9714 8145.9714 0.0000 LINE MINIMIZER BRACKET: DX 0.000441348 0.000300807 DU -0.158093 0.0734311 DUDX -716.446 -0.00899055 488.327 LINE MINIMIZER REDUCING GRADIENT FROM 760.252 TO 0.760252 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 1412.9705 1344.6849 2771.7372 138.5189 -38.7734 -1312.1882 0.0000 3859.6413 0.0000 8176.5912 0.0000 8176.5912 8176.5912 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0067597 DU 0 30.6198 DUDX -760.252 -760.252 9831.64 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: 24.5084, 0.0244627/step Wall: 24.6582, 0.0246122/step, 0.00683672 hours remaining, 82.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 1397.7475 1340.7746 2756.3928 136.8451 -38.7625 -1305.6321 0.0000 3858.4490 0.0000 8145.8144 0.0000 8145.8144 8145.8144 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.00067597 0.00608373 DU -0.157031 30.7768 DUDX -760.252 295.765 9831.64 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 0.004 seconds, 82.375 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, 82.375 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 1397.5149 1340.8205 2756.3465 136.8402 -38.7621 -1305.3855 0.0000 3858.4120 0.0000 8145.7864 0.0000 8145.7864 8145.7864 0.0000 LINE MINIMIZER BRACKET: DX 0.000486668 0.000189301 DU -0.185021 0.0279906 DUDX -760.252 -0.0295457 295.765 LINE MINIMIZER REDUCING GRADIENT FROM 857.989 TO 0.857989 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 1401.5533 1347.1337 2767.2641 137.4035 -38.7984 -1304.4235 0.0000 3859.7403 0.0000 8169.8729 0.0000 8169.8729 8169.8729 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00583822 DU 0 24.0865 DUDX -857.989 -857.989 9129.33 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 1397.2669 1340.9717 2756.2239 136.7593 -38.7660 -1305.4246 0.0000 3858.5443 0.0000 8145.5755 0.0000 8145.5755 8145.5755 0.0000 LINE MINIMIZER BRACKET: DX 0.000583822 0.0052544 DU -0.210864 24.2974 DUDX -857.989 135.785 9129.33 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 1397.2923 1340.9448 2756.2248 136.7686 -38.7655 -1305.4210 0.0000 3858.5262 0.0000 8145.5701 0.0000 8145.5701 8145.5701 0.0000 LINE MINIMIZER BRACKET: DX 0.000504063 7.97586e-05 DU -0.216279 0.00541554 DUDX -857.989 -0.0299291 135.785 LINE MINIMIZER REDUCING GRADIENT FROM 981.252 TO 0.981252 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 1396.3491 1341.4969 2767.9345 138.5799 -38.7715 -1296.8497 0.0000 3859.8714 0.0000 8168.6107 0.0000 8168.6107 8168.6107 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0049632 DU 0 23.0406 DUDX -981.252 -981.252 10269.6 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 1396.6302 1340.5961 2756.1722 136.8150 -38.7663 -1304.7451 0.0000 3858.6602 0.0000 8145.3622 0.0000 8145.3622 8145.3622 0.0000 LINE MINIMIZER BRACKET: DX 0.00049632 0.00446688 DU -0.207938 23.2485 DUDX -981.252 143.276 10269.6 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 1396.7076 1340.6355 2756.1637 136.8074 -38.7662 -1304.8335 0.0000 3858.6431 0.0000 8145.3577 0.0000 8145.3577 8145.3577 0.0000 LINE MINIMIZER BRACKET: DX 0.000433081 6.32395e-05 DU -0.212458 0.00452046 DUDX -981.252 -0.00210542 143.276 LINE MINIMIZER REDUCING GRADIENT FROM 1047.53 TO 1.04753 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 1409.3964 1341.2888 2762.7279 139.1415 -38.7552 -1309.8637 0.0000 3860.0261 0.0000 8163.9618 0.0000 8163.9618 8163.9618 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00452777 DU 0 18.6041 DUDX -1047.53 -1047.53 9271.9 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 1397.4870 1340.3675 2755.8044 136.9313 -38.7653 -1305.4913 0.0000 3858.7830 0.0000 8145.1166 0.0000 8145.1166 8145.1166 0.0000 LINE MINIMIZER BRACKET: DX 0.00045991 0.00406786 DU -0.24105 18.8452 DUDX -1047.53 -0.618159 9271.9 LINE MINIMIZER REDUCING GRADIENT FROM 1275.37 TO 1.27537 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 1403.5198 1339.5687 2765.3106 136.7666 -38.7638 -1306.3655 0.0000 3860.2104 0.0000 8160.2468 0.0000 8160.2468 8160.2468 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00364406 DU 0 15.1302 DUDX -1275.37 -1275.37 9589.07 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 1397.7027 1339.9484 2755.9531 136.8119 -38.7654 -1305.7574 0.0000 3858.9501 0.0000 8144.8433 0.0000 8144.8433 8144.8433 0.0000 LINE MINIMIZER BRACKET: DX 0.000428154 0.0032159 DU -0.273291 15.4035 DUDX -1275.37 -1.23966 9589.07 LINE MINIMIZER REDUCING GRADIENT FROM 1337.05 TO 1.33705 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 1389.8211 1340.5808 2761.9063 137.4189 -38.7735 -1293.9866 0.0000 3860.4144 0.0000 8157.3814 0.0000 8157.3814 8157.3814 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00341344 DU 0 12.538 DUDX -1337.05 -1337.05 8704.37 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 1396.2423 1339.7094 2755.7362 136.7870 -38.7668 -1304.3148 0.0000 3859.1448 0.0000 8144.5380 0.0000 8144.5380 8144.5380 0.0000 LINE MINIMIZER BRACKET: DX 0.000455465 0.00295797 DU -0.305281 12.8433 DUDX -1337.05 -3.35075 8704.37 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 1395.3607 1339.6073 2755.7621 136.7884 -38.7677 -1303.3569 0.0000 3859.2713 0.0000 8144.6652 0.0000 8144.6652 8144.6652 0.0000 LINE MINIMIZER BRACKET: DX 0.000455465 0.000295797 DU -0.305281 0.127172 DUDX -1337.05 -3.35075 863.395 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 1396.1518 1339.6973 2755.7329 136.7866 -38.7669 -1304.2198 0.0000 3859.1574 0.0000 8144.5392 0.0000 8144.5392 8144.5392 0.0000 LINE MINIMIZER BRACKET: DX 0.000455465 2.95797e-05 DU -0.305281 0.00117105 DUDX -1337.05 -3.35075 83.2994 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 1396.2332 1339.7081 2755.7358 136.7870 -38.7668 -1304.3053 0.0000 3859.1461 0.0000 8144.5380 0.0000 8144.5380 8144.5380 0.0000 LINE MINIMIZER BRACKET: DX 2.95797e-06 2.66218e-05 DU -2.12451e-07 0.00117126 DUDX -3.35075 5.31405 83.2994 LINE MINIMIZER REDUCING GRADIENT FROM 1523.48 TO 1.52348 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 1408.4606 1341.1446 2759.8395 136.7924 -38.7718 -1313.9021 0.0000 3860.6335 0.0000 8154.1967 0.0000 8154.1967 8154.1967 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00294108 DU 0 9.65862 DUDX -1523.48 -1523.48 8114.97 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 1397.6616 1339.5698 2755.6034 136.6959 -38.7680 -1305.9617 0.0000 3859.3810 0.0000 8144.1820 0.0000 8144.1820 8144.1820 0.0000 LINE MINIMIZER BRACKET: DX 0.000466007 0.00247507 DU -0.356018 10.0146 DUDX -1523.48 -4.21322 8114.97 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 1398.4979 1339.5521 2755.6527 136.6616 -38.7685 -1306.8207 0.0000 3859.5059 0.0000 8144.2809 0.0000 8144.2809 8144.2809 0.0000 LINE MINIMIZER BRACKET: DX 0.000466007 0.000247507 DU -0.356018 0.0988953 DUDX -1523.48 -4.21322 803.428 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 1397.7428 1339.5663 2755.6046 136.6921 -38.7680 -1306.0483 0.0000 3859.3935 0.0000 8144.1829 0.0000 8144.1829 8144.1829 0.0000 LINE MINIMIZER BRACKET: DX 0.000466007 2.47507e-05 DU -0.356018 0.000899145 DUDX -1523.48 -4.21322 76.525 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 1397.6697 1339.5694 2755.6035 136.6955 -38.7680 -1305.9704 0.0000 3859.3822 0.0000 8144.1820 0.0000 8144.1820 8144.1820 0.0000 LINE MINIMIZER BRACKET: DX 0.000466007 2.47507e-06 DU -0.356018 6.26932e-06 DUDX -1523.48 -4.21322 3.86036 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 1397.6642 1339.5697 2755.6034 136.6958 -38.7680 -1305.9645 0.0000 3859.3814 0.0000 8144.1820 0.0000 8144.1820 8144.1820 0.0000 LINE MINIMIZER BRACKET: DX 0.000466007 7.7288e-07 DU -0.356018 1.2213e-05 DUDX -1523.48 -4.21322 -1.69212 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 1397.6616 1339.5698 2755.6034 136.6959 -38.7680 -1305.9617 0.0000 3859.3810 0.0000 8144.1820 0.0000 8144.1820 8144.1820 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1191.1 TO 1.1911 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 1395.4847 1340.2599 2762.2764 138.2313 -38.8099 -1300.1562 0.0000 3860.9058 0.0000 8158.1921 0.0000 8158.1921 8158.1921 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00374665 DU 0 14.0101 DUDX -1191.1 -1191.1 8683.56 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 1396.9165 1339.3636 2755.4444 136.7811 -38.7733 -1305.3846 0.0000 3859.5645 0.0000 8143.9121 0.0000 8143.9121 8143.9121 0.0000 LINE MINIMIZER BRACKET: DX 0.000452559 0.00329409 DU -0.269907 14.28 DUDX -1191.1 -1.65745 8683.56 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 1396.4574 1339.2633 2755.4953 136.8605 -38.7772 -1304.9433 0.0000 3859.6983 0.0000 8144.0542 0.0000 8144.0542 8144.0542 0.0000 LINE MINIMIZER BRACKET: DX 0.000452559 0.000329409 DU -0.269907 0.142093 DUDX -1191.1 -1.65745 864.308 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 1396.8674 1339.3517 2755.4432 136.7884 -38.7737 -1305.3413 0.0000 3859.5779 0.0000 8143.9135 0.0000 8143.9135 8143.9135 0.0000 LINE MINIMIZER BRACKET: DX 0.000452559 3.29409e-05 DU -0.269907 0.00138329 DUDX -1191.1 -1.65745 84.9294 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 1396.9115 1339.3624 2755.4442 136.7818 -38.7734 -1305.3803 0.0000 3859.5659 0.0000 8143.9121 0.0000 8143.9121 8143.9121 0.0000 LINE MINIMIZER BRACKET: DX 0.000452559 3.29409e-06 DU -0.269907 1.63785e-05 DUDX -1191.1 -1.65745 7.00115 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 1396.9159 1339.3634 2755.4444 136.7812 -38.7733 -1305.3841 0.0000 3859.5647 0.0000 8143.9121 0.0000 8143.9121 8143.9121 0.0000 LINE MINIMIZER BRACKET: DX 0.000452559 4.11777e-07 DU -0.269907 3.09915e-06 DUDX -1191.1 -1.65745 -0.575083 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 1396.9165 1339.3636 2755.4444 136.7811 -38.7733 -1305.3846 0.0000 3859.5645 0.0000 8143.9121 0.0000 8143.9121 8143.9121 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1261.39 TO 1.26139 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 1401.3106 1337.3244 2765.5706 137.2108 -38.8116 -1304.3200 0.0000 3861.1189 0.0000 8159.4036 0.0000 8159.4036 8159.4036 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00351687 DU 0 15.4915 DUDX -1261.39 -1261.39 10059.1 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 1396.9508 1338.8551 2755.5249 136.7284 -38.7779 -1305.3523 0.0000 3859.7370 0.0000 8143.6659 0.0000 8143.6659 8143.6659 0.0000 LINE MINIMIZER BRACKET: DX 0.000391449 0.00312542 DU -0.246203 15.7377 DUDX -1261.39 3.1498 10059.1 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 1396.9422 1338.9028 2755.5050 136.7325 -38.7774 -1305.3565 0.0000 3859.7197 0.0000 8143.6683 0.0000 8143.6683 8143.6683 0.0000 LINE MINIMIZER BRACKET: DX 3.91449e-05 0.00312542 DU -0.00235974 15.7377 DUDX -123.222 3.1498 10059.1 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 1396.9499 1338.8598 2755.5228 136.7288 -38.7778 -1305.3527 0.0000 3859.7352 0.0000 8143.6659 0.0000 8143.6659 8143.6659 0.0000 LINE MINIMIZER BRACKET: DX 3.91449e-06 0.00312542 DU -1.12024e-05 15.7377 DUDX -9.48659 3.1498 10059.1 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 1396.9505 1338.8563 2755.5243 136.7285 -38.7779 -1305.3524 0.0000 3859.7365 0.0000 8143.6659 0.0000 8143.6659 8143.6659 0.0000 LINE MINIMIZER BRACKET: DX 1.02551e-06 0.00312542 DU -2.78932e-06 15.7377 DUDX -0.160632 3.1498 10059.1 LINE MINIMIZER REDUCING GRADIENT FROM 1449.6 TO 1.4496 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 1408.7818 1338.3324 2763.3286 137.6158 -38.8078 -1313.0532 0.0000 3861.3064 0.0000 8157.5038 0.0000 8157.5038 8157.5038 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00305529 DU 0 13.8379 DUDX -1449.6 -1449.6 10522 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 1397.9234 1338.4908 2755.4963 136.7341 -38.7818 -1306.3917 0.0000 3859.9262 0.0000 8143.3972 0.0000 8143.3972 8143.3972 0.0000 LINE MINIMIZER BRACKET: DX 0.000370391 0.0026849 DU -0.268725 14.1066 DUDX -1449.6 -1.43952 10522 LINE MINIMIZER REDUCING GRADIENT FROM 1212.2 TO 1.2122 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 1394.3753 1340.6841 2762.8535 138.4149 -38.8032 -1300.9002 0.0000 3861.5276 0.0000 8158.1520 0.0000 8158.1520 8158.1520 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00366671 DU 0 14.7548 DUDX -1212.2 -1212.2 9266.66 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 1397.0402 1338.4286 2755.3993 136.8197 -38.7846 -1305.8742 0.0000 3860.1109 0.0000 8143.1399 0.0000 8143.1399 8143.1399 0.0000 LINE MINIMIZER BRACKET: DX 0.000424429 0.00324228 DU -0.257328 15.0122 DUDX -1212.2 -0.446974 9266.66 LINE MINIMIZER REDUCING GRADIENT FROM 1192.56 TO 1.19256 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 1394.3809 1340.9084 2764.0440 136.9605 -38.8262 -1302.0084 0.0000 3861.7353 0.0000 8157.1946 0.0000 8157.1946 8157.1946 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00374434 DU 0 14.0548 DUDX -1192.56 -1192.56 8710.66 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 1396.2425 1338.3912 2755.4964 136.7304 -38.7899 -1305.5060 0.0000 3860.3060 0.0000 8142.8705 0.0000 8142.8705 8142.8705 0.0000 LINE MINIMIZER BRACKET: DX 0.000451394 0.00329294 DU -0.269398 14.3242 DUDX -1192.56 -1.08866 8710.66 LINE MINIMIZER REDUCING GRADIENT FROM 1299.25 TO 1.29925 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 1406.7167 1341.0735 2763.9285 137.1548 -38.8214 -1314.0920 0.0000 3861.9450 0.0000 8157.9050 0.0000 8157.9050 8157.9050 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00346852 DU 0 15.0346 DUDX -1299.25 -1299.25 9979.98 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 1396.9948 1338.3698 2755.4915 136.6718 -38.7939 -1306.6179 0.0000 3860.4943 0.0000 8142.6104 0.0000 8142.6104 8142.6104 0.0000 LINE MINIMIZER BRACKET: DX 0.000399948 0.00306857 DU -0.260069 15.2946 DUDX -1299.25 -1.22333 9979.98 LINE MINIMIZER REDUCING GRADIENT FROM 1122.12 TO 1.12212 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 1398.5598 1340.9335 2760.6008 137.3648 -38.8086 -1304.2629 0.0000 3862.1529 0.0000 8156.5403 0.0000 8156.5403 8156.5403 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00407861 DU 0 13.9299 DUDX -1122.12 -1122.12 7982.51 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 1396.6245 1338.3097 2755.2831 136.6575 -38.7960 -1306.4512 0.0000 3860.6986 0.0000 8142.3261 0.0000 8142.3261 8142.3261 0.0000 LINE MINIMIZER BRACKET: DX 0.000504321 0.00357429 DU -0.284273 14.2141 DUDX -1122.12 -4.93685 7982.51 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 1396.4573 1338.3315 2755.2785 136.6646 -38.7975 -1306.3118 0.0000 3860.8436 0.0000 8142.4660 0.0000 8142.4660 8142.4660 0.0000 LINE MINIMIZER BRACKET: DX 0.000504321 0.000357429 DU -0.284273 0.139923 DUDX -1122.12 -4.93685 787.938 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 1396.6042 1338.3095 2755.2773 136.6576 -38.7962 -1306.4381 0.0000 3860.7131 0.0000 8142.3274 0.0000 8142.3274 8142.3274 0.0000 LINE MINIMIZER BRACKET: DX 0.000504321 3.57429e-05 DU -0.284273 0.00124386 DUDX -1122.12 -4.93685 74.3073 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 1396.6224 1338.3097 2755.2824 136.6575 -38.7961 -1306.4499 0.0000 3860.7001 0.0000 8142.3261 0.0000 8142.3261 8142.3261 0.0000 LINE MINIMIZER BRACKET: DX 0.000504321 3.57429e-06 DU -0.284273 3.47038e-06 DUDX -1122.12 -4.93685 2.98715 LINE MINIMIZER REDUCING GRADIENT FROM 1092.42 TO 1.09242 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 1394.9736 1338.6183 2764.3852 138.3787 -38.8030 -1300.4653 0.0000 3862.4072 0.0000 8159.4946 0.0000 8159.4946 8159.4946 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00426574 DU 0 17.1685 DUDX -1092.42 -1092.42 9161.82 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 1395.9346 1338.0101 2755.2288 136.7341 -38.7971 -1305.9152 0.0000 3860.8816 0.0000 8142.0768 0.0000 8142.0768 8142.0768 0.0000 LINE MINIMIZER BRACKET: DX 0.00045533 0.00381041 DU -0.249303 17.4178 DUDX -1092.42 -2.58599 9161.82 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 1395.4519 1337.8202 2755.3727 136.8178 -38.7979 -1305.4486 0.0000 3861.0336 0.0000 8142.2497 0.0000 8142.2497 8142.2497 0.0000 LINE MINIMIZER BRACKET: DX 0.00045533 0.000381041 DU -0.249303 0.17283 DUDX -1092.42 -2.58599 909.898 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 1395.8826 1337.9886 2755.2355 136.7416 -38.7972 -1305.8693 0.0000 3860.8968 0.0000 8142.0784 0.0000 8142.0784 8142.0784 0.0000 LINE MINIMIZER BRACKET: DX 0.00045533 3.81041e-05 DU -0.249303 0.00161999 DUDX -1092.42 -2.58599 88.6391 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 1395.9294 1338.0079 2755.2294 136.7348 -38.7971 -1305.9106 0.0000 3860.8831 0.0000 8142.0768 0.0000 8142.0768 8142.0768 0.0000 LINE MINIMIZER BRACKET: DX 0.00045533 3.81041e-06 DU -0.249303 4.65818e-06 DUDX -1092.42 -2.58599 6.5363 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 1395.9329 1338.0093 2755.2290 136.7343 -38.7971 -1305.9137 0.0000 3860.8821 0.0000 8142.0768 0.0000 8142.0768 8142.0768 0.0000 LINE MINIMIZER BRACKET: DX 1.29365e-06 2.51676e-06 DU -8.09214e-06 1.27503e-05 DUDX -2.58599 0.511065 6.5363 LINE MINIMIZER REDUCING GRADIENT FROM 1294.38 TO 1.29438 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 1407.3543 1339.7363 2766.2640 136.0650 -38.7787 -1311.2898 0.0000 3862.6481 0.0000 8161.9991 0.0000 8161.9991 8161.9991 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0036885 DU 0 19.9223 DUDX -1294.38 -1294.38 12114.6 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 1396.5263 1337.8651 2755.2353 136.5570 -38.7956 -1306.6002 0.0000 3861.0580 0.0000 8141.8458 0.0000 8141.8458 8141.8458 0.0000 LINE MINIMIZER BRACKET: DX 0.00036885 0.00331965 DU -0.231033 20.1533 DUDX -1294.38 41.8913 12114.6 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 1396.4615 1337.8763 2755.2237 136.5736 -38.7958 -1306.5331 0.0000 3861.0404 0.0000 8141.8467 0.0000 8141.8467 8141.8467 0.0000 LINE MINIMIZER BRACKET: DX 3.6885e-05 0.00331965 DU -0.000922039 20.1533 DUDX -91.7874 41.8913 12114.6 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 1396.5059 1337.8685 2755.2314 136.5621 -38.7957 -1306.5792 0.0000 3861.0525 0.0000 8141.8455 0.0000 8141.8455 8141.8455 0.0000 LINE MINIMIZER BRACKET: DX 2.53348e-05 1.15502e-05 DU -0.00116685 0.00024481 DUDX -91.7874 0.0298136 41.8913 LINE MINIMIZER REDUCING GRADIENT FROM 1126.47 TO 1.12647 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 1399.3206 1339.1191 2765.4696 137.0648 -38.7310 -1305.8915 0.0000 3862.8887 0.0000 8159.2403 0.0000 8159.2403 8159.2403 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00436608 DU 0 17.3948 DUDX -1126.47 -1126.47 9086.92 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 1396.3197 1337.6612 2755.2288 136.4965 -38.7889 -1306.5960 0.0000 3861.2540 0.0000 8141.5752 0.0000 8141.5752 8141.5752 0.0000 LINE MINIMIZER BRACKET: DX 0.000481188 0.00388489 DU -0.270337 17.6651 DUDX -1126.47 2.53182 9086.92 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 1396.3328 1337.6781 2755.2164 136.5017 -38.7896 -1306.5954 0.0000 3861.2338 0.0000 8141.5778 0.0000 8141.5778 8141.5778 0.0000 LINE MINIMIZER BRACKET: DX 4.81188e-05 0.00388489 DU -0.00259054 17.6651 DUDX -110.303 2.53182 9086.92 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 1396.3209 1337.6628 2755.2274 136.4970 -38.7890 -1306.5960 0.0000 3861.2520 0.0000 8141.5752 0.0000 8141.5752 8141.5752 0.0000 LINE MINIMIZER BRACKET: DX 4.81188e-06 0.00388489 DU -5.05811e-06 17.6651 DUDX -8.75101 2.53182 9086.92 LINE MINIMIZER REDUCING GRADIENT FROM 1307.64 TO 1.30764 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 1395.7823 1340.5157 2761.5766 136.3176 -38.7570 -1303.8081 0.0000 3863.0906 0.0000 8154.7177 0.0000 8154.7177 8154.7177 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00374405 DU 0 13.1425 DUDX -1307.64 -1307.64 8321.52 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 1395.6791 1337.6486 2755.1926 136.3703 -38.7851 -1306.3622 0.0000 3861.5005 0.0000 8141.2438 0.0000 8141.2438 8141.2438 0.0000 LINE MINIMIZER BRACKET: DX 0.000508092 0.00323595 DU -0.331426 13.474 DUDX -1307.64 2.72555 8321.52 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 1395.7352 1337.6443 2755.1834 136.3815 -38.7855 -1306.3876 0.0000 3861.4756 0.0000 8141.2470 0.0000 8141.2470 8141.2470 0.0000 LINE MINIMIZER BRACKET: DX 5.08092e-05 0.00323595 DU -0.00320399 13.474 DUDX -128.222 2.72555 8321.52 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 1395.6846 1337.6481 2755.1916 136.3714 -38.7852 -1306.3647 0.0000 3861.4980 0.0000 8141.2438 0.0000 8141.2438 8141.2438 0.0000 LINE MINIMIZER BRACKET: DX 5.08092e-06 0.00323595 DU -3.65695e-05 13.474 DUDX -10.3684 2.72555 8321.52 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 1395.6799 1337.6485 2755.1925 136.3704 -38.7851 -1306.3625 0.0000 3861.5002 0.0000 8141.2438 0.0000 8141.2438 8141.2438 0.0000 LINE MINIMIZER BRACKET: DX 6.97789e-07 0.00323595 DU -2.00254e-05 13.474 DUDX 0.9273 2.72555 8321.52 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 1395.6791 1337.6486 2755.1926 136.3703 -38.7851 -1306.3622 0.0000 3861.5005 0.0000 8141.2438 0.0000 8141.2438 8141.2438 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1381.85 TO 1.38185 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 1405.5365 1339.5272 2762.8496 137.4453 -38.7901 -1314.2674 0.0000 3863.3082 0.0000 8155.6093 0.0000 8155.6093 8155.6093 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00342949 DU 0 14.3655 DUDX -1381.85 -1381.85 9765.68 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 1396.4532 1337.5448 2755.0764 136.3818 -38.7862 -1307.4439 0.0000 3861.7238 0.0000 8140.9500 0.0000 8140.9500 8140.9500 0.0000 LINE MINIMIZER BRACKET: DX 0.000425355 0.00300414 DU -0.29383 14.6594 DUDX -1381.85 0.0186149 9765.68 LINE MINIMIZER REDUCING GRADIENT FROM 1289.41 TO 1.28941 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 1397.1534 1338.5854 2761.9175 136.8236 -38.7864 -1304.1474 0.0000 3863.4965 0.0000 8155.0426 0.0000 8155.0426 8155.0426 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00359718 DU 0 14.0926 DUDX -1289.41 -1289.41 9142.22 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 1395.9756 1337.3401 2754.9902 136.3401 -38.7866 -1307.1396 0.0000 3861.9425 0.0000 8140.6622 0.0000 8140.6622 8140.6622 0.0000 LINE MINIMIZER BRACKET: DX 0.000445375 0.0031518 DU -0.28772 14.3804 DUDX -1289.41 -2.54026 9142.22 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 1395.7333 1337.2521 2755.0885 136.3270 -38.7868 -1306.9065 0.0000 3862.0973 0.0000 8140.8050 0.0000 8140.8050 8140.8050 0.0000 LINE MINIMIZER BRACKET: DX 0.000445375 0.00031518 DU -0.28772 0.142769 DUDX -1289.41 -2.54026 908.58 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 1395.9478 1337.3292 2754.9941 136.3381 -38.7866 -1307.1169 0.0000 3861.9579 0.0000 8140.6636 0.0000 8140.6636 8140.6636 0.0000 LINE MINIMIZER BRACKET: DX 0.000445375 3.1518e-05 DU -0.28772 0.00134342 DUDX -1289.41 -2.54026 88.5531 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 1395.9727 1337.3390 2754.9905 136.3399 -38.7866 -1307.1373 0.0000 3861.9440 0.0000 8140.6622 0.0000 8140.6622 8140.6622 0.0000 LINE MINIMIZER BRACKET: DX 0.000445375 3.1518e-06 DU -0.28772 6.06693e-06 DUDX -1289.41 -2.54026 6.5689 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 1395.9748 1337.3398 2754.9903 136.3400 -38.7866 -1307.1389 0.0000 3861.9429 0.0000 8140.6622 0.0000 8140.6622 8140.6622 0.0000 LINE MINIMIZER BRACKET: DX 8.96539e-07 2.25526e-06 DU -1.51877e-06 7.5857e-06 DUDX -2.54026 0.0508587 6.5689 LINE MINIMIZER REDUCING GRADIENT FROM 1273.13 TO 1.27313 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 1394.7698 1338.4631 2764.4205 137.0689 -38.7736 -1302.7350 0.0000 3863.6811 0.0000 8156.8947 0.0000 8156.8947 8156.8947 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00356115 DU 0 16.2325 DUDX -1273.13 -1273.13 10409.8 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 1395.4120 1337.1731 2754.9473 136.3051 -38.7855 -1306.7697 0.0000 3862.1319 0.0000 8140.4142 0.0000 8140.4142 8140.4142 0.0000 LINE MINIMIZER BRACKET: DX 0.000388747 0.00317241 DU -0.248071 16.4805 DUDX -1273.13 -2.96808 10409.8 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 1395.0304 1337.0895 2755.1070 136.2974 -38.7846 -1306.4482 0.0000 3862.2863 0.0000 8140.5777 0.0000 8140.5777 8140.5777 0.0000 LINE MINIMIZER BRACKET: DX 0.000388747 0.000317241 DU -0.248071 0.163556 DUDX -1273.13 -2.96808 1034.2 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 1395.3707 1337.1626 2754.9554 136.3035 -38.7854 -1306.7384 0.0000 3862.1473 0.0000 8140.4157 0.0000 8140.4157 8140.4157 0.0000 LINE MINIMIZER BRACKET: DX 0.000388747 3.17241e-05 DU -0.248071 0.00156223 DUDX -1273.13 -2.96808 100.72 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 1395.4078 1337.1720 2754.9481 136.3049 -38.7855 -1306.7666 0.0000 3862.1334 0.0000 8140.4142 0.0000 8140.4142 8140.4142 0.0000 LINE MINIMIZER BRACKET: DX 0.000388747 3.17241e-06 DU -0.248071 4.39267e-06 DUDX -1273.13 -2.96808 7.40051 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 1395.4106 1337.1727 2754.9476 136.3050 -38.7855 -1306.7686 0.0000 3862.1324 0.0000 8140.4142 0.0000 8140.4142 8140.4142 0.0000 LINE MINIMIZER BRACKET: DX 0.000388747 1.08161e-06 DU -0.248071 1.29952e-07 DUDX -1273.13 -2.96808 0.567029 LINE MINIMIZER REDUCING GRADIENT FROM 1224.21 TO 1.22421 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 1402.1789 1338.0556 2762.0083 136.3658 -38.7646 -1310.2751 0.0000 3863.8362 0.0000 8153.4051 0.0000 8153.4051 8153.4051 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00361945 DU 0 12.9909 DUDX -1224.21 -1224.21 8410.23 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 1395.7336 1336.9268 2754.9995 136.2165 -38.7832 -1307.3092 0.0000 3862.3483 0.0000 8140.1323 0.0000 8140.1323 8140.1323 0.0000 LINE MINIMIZER BRACKET: DX 0.000460273 0.00315917 DU -0.281908 13.2728 DUDX -1224.21 -0.740604 8410.23 LINE MINIMIZER REDUCING GRADIENT FROM 1142.09 TO 1.14209 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 1398.3382 1339.0814 2763.1217 138.1743 -38.7655 -1307.5139 0.0000 3864.0285 0.0000 8156.4647 0.0000 8156.4647 8156.4647 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00380149 DU 0 16.3325 DUDX -1142.09 -1142.09 9741.97 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 1395.5777 1336.8413 2754.8644 136.3180 -38.7817 -1307.4397 0.0000 3862.5240 0.0000 8139.9041 0.0000 8139.9041 8139.9041 0.0000 LINE MINIMIZER BRACKET: DX 0.000399165 0.00340233 DU -0.228138 16.5606 DUDX -1142.09 -1.03948 9741.97 LINE MINIMIZER REDUCING GRADIENT FROM 1074.59 TO 1.07459 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 1396.2583 1339.3637 2766.3983 136.4842 -38.7938 -1305.7256 0.0000 3864.1964 0.0000 8158.1815 0.0000 8158.1815 8158.1815 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00396296 DU 0 18.2774 DUDX -1074.59 -1074.59 10297 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 1395.1640 1336.7772 2754.9775 136.2301 -38.7832 -1307.3526 0.0000 3862.6906 0.0000 8139.7038 0.0000 8139.7038 8139.7038 0.0000 LINE MINIMIZER BRACKET: DX 0.000396296 0.00356667 DU -0.200361 18.4778 DUDX -1074.59 63.3956 10297 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 1395.2006 1336.7805 2754.9558 136.2378 -38.7830 -1307.3621 0.0000 3862.6740 0.0000 8139.7035 0.0000 8139.7035 8139.7035 0.0000 LINE MINIMIZER BRACKET: DX 0.000356667 3.96296e-05 DU -0.200621 0.000259904 DUDX -1074.59 -50.3875 63.3956 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 1395.1843 1336.7790 2754.9651 136.2344 -38.7831 -1307.3579 0.0000 3862.6813 0.0000 8139.7031 0.0000 8139.7031 8139.7031 0.0000 LINE MINIMIZER BRACKET: DX 1.75328e-05 2.20968e-05 DU -0.000440933 0.000700837 DUDX -50.3875 -0.0476168 63.3956 LINE MINIMIZER REDUCING GRADIENT FROM 989.545 TO 0.989545 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 1403.5262 1340.2066 2760.3742 138.5056 -38.7555 -1312.2500 0.0000 3864.3555 0.0000 8155.9626 0.0000 8155.9626 8155.9626 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00421575 DU 0 16.2595 DUDX -989.545 -989.545 8721.11 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 1395.5484 1336.8149 2754.6382 136.3656 -38.7805 -1307.9488 0.0000 3862.8516 0.0000 8139.4895 0.0000 8139.4895 8139.4895 0.0000 LINE MINIMIZER BRACKET: DX 0.00043039 0.00378536 DU -0.213597 16.4731 DUDX -989.545 -2.8466 8721.11 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 1395.9601 1336.9056 2754.5152 136.5000 -38.7782 -1308.4513 0.0000 3863.0015 0.0000 8139.6528 0.0000 8139.6528 8139.6528 0.0000 LINE MINIMIZER BRACKET: DX 0.00043039 0.000378536 DU -0.213597 0.163304 DUDX -989.545 -2.8466 865.754 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 1395.5858 1336.8215 2754.6190 136.3783 -38.7803 -1307.9998 0.0000 3862.8666 0.0000 8139.4910 0.0000 8139.4910 8139.4910 0.0000 LINE MINIMIZER BRACKET: DX 0.00043039 3.78536e-05 DU -0.213597 0.00154471 DUDX -989.545 -2.8466 83.9796 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 1395.5521 1336.8156 2754.6362 136.3669 -38.7805 -1307.9539 0.0000 3862.8531 0.0000 8139.4895 0.0000 8139.4895 8139.4895 0.0000 LINE MINIMIZER BRACKET: DX 0.00043039 3.78536e-06 DU -0.213597 8.71202e-06 DUDX -989.545 -2.8466 5.83569 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 1395.5495 1336.8151 2754.6377 136.3660 -38.7805 -1307.9503 0.0000 3862.8520 0.0000 8139.4895 0.0000 8139.4895 8139.4895 0.0000 LINE MINIMIZER BRACKET: DX 0.00043039 1.04654e-06 DU -0.213597 9.26851e-07 DUDX -989.545 -2.8466 -0.446208 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 1395.5484 1336.8149 2754.6382 136.3656 -38.7805 -1307.9488 0.0000 3862.8516 0.0000 8139.4895 0.0000 8139.4895 8139.4895 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 884.709 TO 0.884709 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 1397.5858 1336.4417 2763.6896 136.3525 -38.7452 -1306.3030 0.0000 3864.5474 0.0000 8153.5687 0.0000 8153.5687 8153.5687 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0046325 DU 0 14.0792 DUDX -884.709 -884.709 6966.67 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 1395.3489 1336.4362 2754.7969 136.2621 -38.7768 -1307.8510 0.0000 3863.0421 0.0000 8139.2584 0.0000 8139.2584 8139.2584 0.0000 LINE MINIMIZER BRACKET: DX 0.000522232 0.00411027 DU -0.23109 14.3103 DUDX -884.709 -0.332547 6966.67 LINE MINIMIZER REDUCING GRADIENT FROM 1112.96 TO 1.11296 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 1402.3532 1338.4059 2762.7460 136.7240 -38.7483 -1311.0317 0.0000 3864.7480 0.0000 8155.1972 0.0000 8155.1972 8155.1972 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0036185 DU 0 15.9388 DUDX -1112.96 -1112.96 9928.11 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 1395.6331 1336.3233 2754.6847 136.2225 -38.7742 -1308.2478 0.0000 3863.2135 0.0000 8139.0551 0.0000 8139.0551 8139.0551 0.0000 LINE MINIMIZER BRACKET: DX 0.000364933 0.00325356 DU -0.203244 16.1421 DUDX -1112.96 -0.833032 9928.11 LINE MINIMIZER REDUCING GRADIENT FROM 902.776 TO 0.902776 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 1402.8448 1337.5824 2766.3920 137.2313 -38.7389 -1310.9518 0.0000 3864.9161 0.0000 8159.2759 0.0000 8159.2759 8159.2759 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0043863 DU 0 20.2208 DUDX -902.776 -902.776 10111.3 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 1395.8694 1336.1292 2754.6971 136.1919 -38.7709 -1308.5984 0.0000 3863.3832 0.0000 8138.9014 0.0000 8138.9014 8138.9014 0.0000 LINE MINIMIZER BRACKET: DX 0.00043863 0.00394767 DU -0.153683 20.3744 DUDX -902.776 201.87 10111.3 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 1395.8182 1336.1593 2754.6755 136.1953 -38.7715 -1308.5356 0.0000 3863.3522 0.0000 8138.8933 0.0000 8138.8933 8138.8933 0.0000 LINE MINIMIZER BRACKET: DX 0.00035846 8.01702e-05 DU -0.161774 0.00809169 DUDX -902.776 0.0303939 201.87 LINE MINIMIZER REDUCING GRADIENT FROM 681.042 TO 0.681042 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 1396.1450 1337.8379 2759.5939 136.5870 -38.7374 -1301.5041 0.0000 3865.0511 0.0000 8154.9734 0.0000 8154.9734 8154.9734 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00568563 DU 0 16.0801 DUDX -681.042 -681.042 6345.07 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 1395.3045 1336.0085 2754.4402 136.1480 -38.7683 -1307.9492 0.0000 3863.5215 0.0000 8138.7053 0.0000 8138.7053 8138.7053 0.0000 LINE MINIMIZER BRACKET: DX 0.000568563 0.00511706 DU -0.188028 16.2681 DUDX -681.042 19.6656 6345.07 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 1395.3504 1336.0204 2754.4565 136.1519 -38.7686 -1308.0090 0.0000 3863.5045 0.0000 8138.7062 0.0000 8138.7062 8138.7062 0.0000 LINE MINIMIZER BRACKET: DX 5.68563e-05 0.00511706 DU -0.000860314 16.2681 DUDX -50.42 19.6656 6345.07 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 1395.3174 1336.0118 2754.4447 136.1491 -38.7684 -1307.9661 0.0000 3863.5167 0.0000 8138.7052 0.0000 8138.7052 8138.7052 0.0000 LINE MINIMIZER BRACKET: DX 4.079e-05 1.60662e-05 DU -0.00101908 0.000158769 DUDX -50.42 -0.139289 19.6656 LINE MINIMIZER REDUCING GRADIENT FROM 871.546 TO 0.871546 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 1406.3403 1337.0650 2765.4371 136.0877 -38.7338 -1315.9106 0.0000 3865.1984 0.0000 8155.4840 0.0000 8155.4840 8155.4840 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00437129 DU 0 16.7789 DUDX -871.546 -871.546 8546.79 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 1396.0121 1335.8131 2754.6098 136.0408 -38.7652 -1308.8646 0.0000 3863.6843 0.0000 8138.5302 0.0000 8138.5302 8138.5302 0.0000 LINE MINIMIZER BRACKET: DX 0.000437129 0.00393416 DU -0.174982 16.9538 DUDX -871.546 70.9181 8546.79 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 1395.9385 1335.8299 2754.5839 136.0506 -38.7655 -1308.7758 0.0000 3863.6675 0.0000 8138.5291 0.0000 8138.5291 8138.5291 0.0000 LINE MINIMIZER BRACKET: DX 0.000393416 4.37129e-05 DU -0.17602 0.00103759 DUDX -871.546 -23.3171 70.9181 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 1395.9567 1335.8257 2754.5901 136.0481 -38.7654 -1308.7978 0.0000 3863.6717 0.0000 8138.5290 0.0000 8138.5290 8138.5290 0.0000 LINE MINIMIZER BRACKET: DX 1.08308e-05 3.28821e-05 DU -0.000121135 0.00115872 DUDX -23.3171 0.0319787 70.9181 LINE MINIMIZER REDUCING GRADIENT FROM 857.218 TO 0.857218 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 1395.3858 1339.8731 2761.0557 136.9360 -38.7319 -1305.3247 0.0000 3865.3370 0.0000 8154.5310 0.0000 8154.5310 8154.5310 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00437425 DU 0 16.0019 DUDX -857.218 -857.218 8187.27 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 1395.5030 1335.9431 2754.3331 136.0443 -38.7623 -1308.5479 0.0000 3863.8376 0.0000 8138.3510 0.0000 8138.3510 8138.3510 0.0000 LINE MINIMIZER BRACKET: DX 0.000437425 0.00393683 DU -0.178041 16.18 DUDX -857.218 43.3675 8187.27 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 1395.5444 1335.9285 2754.3498 136.0438 -38.7626 -1308.5738 0.0000 3863.8210 0.0000 8138.3511 0.0000 8138.3511 8138.3511 0.0000 LINE MINIMIZER BRACKET: DX 4.37425e-05 0.00393683 DU -7.08906e-05 16.18 DUDX -46.7333 43.3675 8187.27 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 1395.5229 1335.9360 2754.3409 136.0440 -38.7624 -1308.5604 0.0000 3863.8296 0.0000 8138.3505 0.0000 8138.3505 8138.3505 0.0000 LINE MINIMIZER BRACKET: DX 2.26591e-05 2.10834e-05 DU -0.000530612 0.000459722 DUDX -46.7333 -0.0611689 43.3675 LINE MINIMIZER REDUCING GRADIENT FROM 940.093 TO 0.940093 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 1393.9430 1338.6826 2759.5056 136.6291 -38.7535 -1304.6456 0.0000 3865.4950 0.0000 8150.8562 0.0000 8150.8562 8150.8562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00393678 DU 0 12.5057 DUDX -940.093 -940.093 7297.51 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 1394.8991 1335.9492 2754.2263 136.0299 -38.7616 -1308.2228 0.0000 3864.0191 0.0000 8138.1391 0.0000 8138.1391 8138.1391 0.0000 LINE MINIMIZER BRACKET: DX 0.000449502 0.00348728 DU -0.211398 12.7171 DUDX -940.093 -0.488181 7297.51 LINE MINIMIZER REDUCING GRADIENT FROM 865.286 TO 0.865286 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 1403.9083 1340.5534 2761.9140 135.3708 -38.7569 -1317.0284 0.0000 3865.6949 0.0000 8151.6561 0.0000 8151.6561 8151.6561 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00422329 DU 0 13.517 DUDX -865.286 -865.286 7264.26 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 1395.4668 1336.1529 2754.2408 135.8697 -38.7613 -1309.2208 0.0000 3864.1967 0.0000 8137.9449 0.0000 8137.9449 8137.9449 0.0000 LINE MINIMIZER BRACKET: DX 0.000449394 0.0037739 DU -0.194255 13.7113 DUDX -865.286 0.669188 7264.26 LINE MINIMIZER REDUCING GRADIENT FROM 903.876 TO 0.903876 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 1391.2058 1341.2096 2760.4164 136.3511 -38.7528 -1303.0221 0.0000 3865.8880 0.0000 8153.2960 0.0000 8153.2960 8153.2960 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00399542 DU 0 15.3511 DUDX -903.876 -903.876 8602.56 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 1394.6314 1336.3809 2753.9949 135.8368 -38.7607 -1308.6758 0.0000 3864.3653 0.0000 8137.7729 0.0000 8137.7729 8137.7729 0.0000 LINE MINIMIZER BRACKET: DX 0.000399542 0.00359588 DU -0.171977 15.5231 DUDX -903.876 43.1137 8602.56 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 1394.7109 1336.3553 2754.0109 135.8393 -38.7607 -1308.7310 0.0000 3864.3484 0.0000 8137.7731 0.0000 8137.7731 8137.7731 0.0000 LINE MINIMIZER BRACKET: DX 3.99542e-05 0.00359588 DU -0.000166658 15.5231 DUDX -51.6154 43.1137 8602.56 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 1394.6675 1336.3692 2754.0020 135.8379 -38.7607 -1308.7010 0.0000 3864.3576 0.0000 8137.7725 0.0000 8137.7725 8137.7725 0.0000 LINE MINIMIZER BRACKET: DX 2.17394e-05 1.82148e-05 DU -0.000563429 0.000396771 DUDX -51.6154 -0.0734714 43.1137 LINE MINIMIZER REDUCING GRADIENT FROM 901.677 TO 0.901677 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 1393.6015 1337.6879 2763.0244 136.6036 -38.7355 -1304.6317 0.0000 3866.0637 0.0000 8153.6139 0.0000 8153.6139 8153.6139 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00397489 DU 0 15.8414 DUDX -901.677 -901.677 8856.84 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 1394.1811 1336.2193 2753.9679 135.8209 -38.7584 -1308.3495 0.0000 3864.5276 0.0000 8137.6088 0.0000 8137.6088 8137.6088 0.0000 LINE MINIMIZER BRACKET: DX 0.000397489 0.0035774 DU -0.163652 16.005 DUDX -901.677 78.0698 8856.84 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 1394.2259 1336.2315 2753.9619 135.8216 -38.7586 -1308.3852 0.0000 3864.5106 0.0000 8137.6077 0.0000 8137.6077 8137.6077 0.0000 LINE MINIMIZER BRACKET: DX 0.00035774 3.97489e-05 DU -0.164816 0.00116412 DUDX -901.677 -19.8682 78.0698 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 1394.2168 1336.2290 2753.9630 135.8215 -38.7585 -1308.3780 0.0000 3864.5140 0.0000 8137.6076 0.0000 8137.6076 8137.6076 0.0000 LINE MINIMIZER BRACKET: DX 8.03315e-06 3.17157e-05 DU -7.33104e-05 0.00123743 DUDX -19.8682 -0.074553 78.0698 LINE MINIMIZER REDUCING GRADIENT FROM 779.331 TO 0.779331 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 1412.7642 1337.6843 2760.8675 135.5975 -38.7617 -1322.3954 0.0000 3866.2264 0.0000 8151.9827 0.0000 8151.9827 8151.9827 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00456351 DU 0 14.3751 DUDX -779.331 -779.331 7080.76 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 1395.5954 1336.0692 2753.9785 135.7187 -38.7591 -1309.8560 0.0000 3864.6846 0.0000 8137.4313 0.0000 8137.4313 8137.4313 0.0000 LINE MINIMIZER BRACKET: DX 0.000456351 0.00410716 DU -0.176328 14.5515 DUDX -779.331 6.55949 7080.76 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 1395.4528 1336.0821 2753.9702 135.7281 -38.7590 -1309.7090 0.0000 3864.6676 0.0000 8137.4328 0.0000 8137.4328 8137.4328 0.0000 LINE MINIMIZER BRACKET: DX 4.56351e-05 0.00410716 DU -0.00149699 14.5515 DUDX -72.0247 6.55949 7080.76 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 1395.5811 1336.0704 2753.9776 135.7196 -38.7590 -1309.8413 0.0000 3864.6829 0.0000 8137.4313 0.0000 8137.4313 8137.4313 0.0000 LINE MINIMIZER BRACKET: DX 4.10716e-05 4.56351e-06 DU -0.0015024 5.40951e-06 DUDX -72.0247 -1.29889 6.55949 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 1395.5848 1336.0701 2753.9778 135.7194 -38.7590 -1309.8451 0.0000 3864.6834 0.0000 8137.4313 0.0000 8137.4313 8137.4313 0.0000 LINE MINIMIZER BRACKET: DX 1.193e-06 3.3705e-06 DU -1.83613e-06 7.24564e-06 DUDX -1.29889 0.755468 6.55949 LINE MINIMIZER REDUCING GRADIENT FROM 736.287 TO 0.736287 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 1391.4014 1337.6798 2765.3957 135.8127 -38.7574 -1302.0218 0.0000 3866.4097 0.0000 8155.9201 0.0000 8155.9201 8155.9201 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00479454 DU 0 18.4888 DUDX -736.287 -736.287 8451.56 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 1394.7900 1335.9344 2754.0222 135.6214 -38.7591 -1309.1660 0.0000 3864.8554 0.0000 8137.2983 0.0000 8137.2983 8137.2983 0.0000 LINE MINIMIZER BRACKET: DX 0.000479454 0.00431508 DU -0.132981 18.6218 DUDX -736.287 181.585 8451.56 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 1394.9406 1335.9560 2753.9941 135.6389 -38.7591 -1309.3022 0.0000 3864.8213 0.0000 8137.2897 0.0000 8137.2897 8137.2897 0.0000 LINE MINIMIZER BRACKET: DX 0.000384604 9.48498e-05 DU -0.141599 0.0086183 DUDX -736.287 -0.0111708 181.585 LINE MINIMIZER REDUCING GRADIENT FROM 849.552 TO 0.849552 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 1391.7121 1338.9977 2758.1050 136.4185 -38.7322 -1302.5055 0.0000 3866.5516 0.0000 8150.5471 0.0000 8150.5471 8150.5471 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00414164 DU 0 13.2575 DUDX -849.552 -849.552 7255.9 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 1394.1444 1335.9702 2753.7590 135.6406 -38.7564 -1308.6548 0.0000 3865.0021 0.0000 8137.1051 0.0000 8137.1051 8137.1051 0.0000 LINE MINIMIZER BRACKET: DX 0.000434326 0.00370731 DU -0.184603 13.4421 DUDX -849.552 -0.528174 7255.9 LINE MINIMIZER REDUCING GRADIENT FROM 744.173 TO 0.744173 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 1417.7067 1335.1588 2764.4757 135.7517 -38.7257 -1327.5423 0.0000 3866.7450 0.0000 8153.5697 0.0000 8153.5697 8153.5697 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00471491 DU 0 16.4647 DUDX -744.173 -744.173 7725.08 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 1396.0746 1335.6465 2753.9254 135.5547 -38.7536 -1310.6693 0.0000 3865.1757 0.0000 8136.9541 0.0000 8136.9541 8136.9541 0.0000 LINE MINIMIZER BRACKET: DX 0.000471491 0.00424342 DU -0.150954 16.6156 DUDX -744.173 103.806 7725.08 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 1395.8332 1335.6832 2753.8942 135.5641 -38.7539 -1310.4242 0.0000 3865.1545 0.0000 8136.9511 0.0000 8136.9511 8136.9511 0.0000 LINE MINIMIZER BRACKET: DX 0.00041377 5.77208e-05 DU -0.153956 0.00300221 DUDX -744.173 0.0126419 103.806 LINE MINIMIZER REDUCING GRADIENT FROM 803.254 TO 0.803254 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 1388.2961 1334.8275 2760.6203 135.4843 -38.7269 -1299.7827 0.0000 3866.9050 0.0000 8147.6235 0.0000 8147.6235 8147.6235 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00435324 DU 0 10.6724 DUDX -803.254 -803.254 5711.93 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 1394.5303 1335.3515 2753.9296 135.4728 -38.7508 -1309.1680 0.0000 3865.3697 0.0000 8136.7351 0.0000 8136.7351 8136.7351 0.0000 LINE MINIMIZER BRACKET: DX 0.000537159 0.00381608 DU -0.216011 10.8884 DUDX -803.254 -0.994494 5711.93 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 1393.6681 1335.1544 2754.0907 135.4219 -38.7486 -1308.2658 0.0000 3865.5227 0.0000 8136.8435 0.0000 8136.8435 8136.8435 0.0000 LINE MINIMIZER BRACKET: DX 0.000537159 0.000381608 DU -0.216011 0.108402 DUDX -803.254 -0.994494 569.198 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 1394.4417 1335.3303 2753.9406 135.4672 -38.7506 -1309.0781 0.0000 3865.3850 0.0000 8136.7361 0.0000 8136.7361 8136.7361 0.0000 LINE MINIMIZER BRACKET: DX 0.000537159 3.81608e-05 DU -0.216011 0.00104571 DUDX -803.254 -0.994494 56.0146 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 1394.5214 1335.3493 2753.9307 135.4723 -38.7508 -1309.1590 0.0000 3865.3712 0.0000 8136.7351 0.0000 8136.7351 8136.7351 0.0000 LINE MINIMIZER BRACKET: DX 3.81608e-06 3.43447e-05 DU -2.56488e-06 0.00104828 DUDX -0.994494 4.70632 56.0146 LINE MINIMIZER REDUCING GRADIENT FROM 1350.59 TO 1.35059 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 1391.5507 1334.8046 2757.0255 136.4238 -38.7165 -1304.6357 0.0000 3867.1242 0.0000 8143.5766 0.0000 8143.5766 8143.5766 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00289911 DU 0 6.84155 DUDX -1350.59 -1350.59 6079.17 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 1393.6353 1334.9968 2753.6581 135.5506 -38.7449 -1308.4068 0.0000 3865.6891 0.0000 8136.3783 0.0000 8136.3783 8136.3783 0.0000 LINE MINIMIZER BRACKET: DX 0.00052763 0.00237148 DU -0.356813 7.19836 DUDX -1350.59 -1.80714 6079.17 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 1393.2868 1334.8750 2753.6568 135.5996 -38.7422 -1308.0584 0.0000 3865.8322 0.0000 8136.4498 0.0000 8136.4498 8136.4498 0.0000 LINE MINIMIZER BRACKET: DX 0.00052763 0.000237148 DU -0.356813 0.0714984 DUDX -1350.59 -1.80714 604.731 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 1393.5991 1334.9836 2753.6546 135.5552 -38.7446 -1308.3722 0.0000 3865.7034 0.0000 8136.3790 0.0000 8136.3790 8136.3790 0.0000 LINE MINIMIZER BRACKET: DX 0.00052763 2.37148e-05 DU -0.356813 0.000674178 DUDX -1350.59 -1.80714 58.8366 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 1393.6317 1334.9954 2753.6577 135.5511 -38.7448 -1308.4033 0.0000 3865.6906 0.0000 8136.3783 0.0000 8136.3783 8136.3783 0.0000 LINE MINIMIZER BRACKET: DX 0.00052763 2.37148e-06 DU -0.356813 8.22136e-07 DUDX -1350.59 -1.80714 4.25714 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1616.15 TO 1.61615 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 1533.1779 1360.1737 3082.4093 161.8286 -38.7195 -1369.4215 0.0000 3865.6949 0.0000 8595.1433 0.0000 8595.1433 8595.1433 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0110319 DU 0 458.765 DUDX -1616.15 -1616.15 83577 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 1401.9858 1335.1072 2756.4247 135.5710 -38.7421 -1316.5869 0.0000 3865.6906 0.0000 8139.4503 0.0000 8139.4503 8139.4503 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110319 DU 0 3.07206 DUDX -1616.15 -1616.15 7183.86 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 1395.0725 1334.9759 2753.6524 135.5107 -38.7443 -1309.9432 0.0000 3865.6906 0.0000 8136.2146 0.0000 8136.2146 8136.2146 0.0000 LINE MINIMIZER BRACKET: DX 0.000202566 0.000900626 DU -0.163692 3.23575 DUDX -1616.15 -0.0330612 7183.86 LINE MINIMIZER REDUCING GRADIENT FROM 719.308 TO 0.719308 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 1802.8110 1495.2244 3091.9385 176.5675 -38.6552 -1308.4266 0.0000 3865.7414 0.0000 9085.2009 0.0000 9085.2009 9085.2009 0.0000 LINE MINIMIZER BRACKET: DX 0 0.033946 DU 0 948.986 DUDX -719.308 -719.308 56403.6 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 1398.6579 1336.6183 2756.2447 136.0795 -38.7355 -1311.0013 0.0000 3865.6937 0.0000 8143.5574 0.0000 8143.5574 8143.5574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0033946 DU 0 7.34279 DUDX -719.308 -719.308 5045.02 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 1395.0681 1335.0069 2753.5897 135.5395 -38.7432 -1310.0897 0.0000 3865.6909 0.0000 8136.0623 0.0000 8136.0623 8136.0623 0.0000 LINE MINIMIZER BRACKET: DX 0.000423566 0.00297103 DU -0.15232 7.49511 DUDX -719.308 0.0658388 5045.02 LINE MINIMIZER REDUCING GRADIENT FROM 572.286 TO 0.572286 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 1416.2985 1412.8326 2961.4109 161.8368 -38.7324 -1175.1983 0.0000 3865.8092 0.0000 8604.2573 0.0000 8604.2573 8604.2573 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0261634 DU 0 468.195 DUDX -572.286 -572.286 36596.4 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 1387.0066 1336.1649 2754.4697 136.0061 -38.7420 -1301.2613 0.0000 3865.7017 0.0000 8139.3457 0.0000 8139.3457 8139.3457 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00261634 DU 0 3.28342 DUDX -572.286 -572.286 3084.51 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 1393.6559 1335.0910 2753.4353 135.5809 -38.7430 -1308.7677 0.0000 3865.6926 0.0000 8135.9449 0.0000 8135.9449 8135.9449 0.0000 LINE MINIMIZER BRACKET: DX 0.000409712 0.00220663 DU -0.117366 3.40078 DUDX -572.286 -0.594237 3084.51 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 1392.9184 1335.1512 2753.3971 135.6080 -38.7429 -1308.0465 0.0000 3865.6935 0.0000 8135.9788 0.0000 8135.9788 8135.9788 0.0000 LINE MINIMIZER BRACKET: DX 0.000409712 0.000220663 DU -0.117366 0.0338524 DUDX -572.286 -0.594237 307.463 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 1393.5814 1335.0965 2753.4300 135.5834 -38.7430 -1308.6959 0.0000 3865.6927 0.0000 8135.9452 0.0000 8135.9452 8135.9452 0.0000 LINE MINIMIZER BRACKET: DX 0.000409712 2.20663e-05 DU -0.117366 0.000322005 DUDX -572.286 -0.594237 30.2065 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 1393.6484 1335.0915 2753.4347 135.5811 -38.7430 -1308.7605 0.0000 3865.6926 0.0000 8135.9449 0.0000 8135.9449 8135.9449 0.0000 LINE MINIMIZER BRACKET: DX 2.20663e-06 1.98596e-05 DU -7.36587e-06 0.000329371 DUDX -0.594237 2.48578 30.2065 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 1393.6500 1335.0914 2753.4349 135.5811 -38.7430 -1308.7621 0.0000 3865.6926 0.0000 8135.9449 0.0000 8135.9449 8135.9449 0.0000 LINE MINIMIZER BRACKET: DX 4.70925e-07 1.98596e-05 DU -7.80515e-06 0.000329371 DUDX 1.82846 2.48578 30.2065 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 1393.6484 1335.0915 2753.4347 135.5811 -38.7430 -1308.7605 0.0000 3865.6926 0.0000 8135.9449 0.0000 8135.9449 8135.9449 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 578.248 TO 0.578248 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 1630.7838 1445.9727 3016.2950 161.7250 -38.7250 -1366.2077 0.0000 3866.0180 0.0000 8715.8618 0.0000 8715.8618 8715.8618 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0301726 DU 0 579.917 DUDX -578.248 -578.248 38786 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 1403.1667 1334.9660 2756.2373 135.5199 -38.7414 -1316.6468 0.0000 3865.7232 0.0000 8140.2250 0.0000 8140.2250 8140.2250 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00301726 DU 0 4.28009 DUDX -578.248 -578.248 3414.52 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 1394.8315 1334.9189 2753.5124 135.5357 -38.7428 -1309.9341 0.0000 3865.6970 0.0000 8135.8186 0.0000 8135.8186 8135.8186 0.0000 LINE MINIMIZER BRACKET: DX 0.000436884 0.00258038 DU -0.126284 4.40638 DUDX -578.248 0.155773 3414.52 LINE MINIMIZER REDUCING GRADIENT FROM 628.177 TO 0.628177 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 1502.5006 1399.6380 2968.6478 161.5207 -38.6631 -1307.3370 0.0000 3866.0194 0.0000 8552.3265 0.0000 8552.3265 8552.3265 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0222399 DU 0 416.508 DUDX -628.177 -628.177 37926.3 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 1397.3777 1334.8228 2755.0551 136.0405 -38.7350 -1311.5492 0.0000 3865.7278 0.0000 8138.7396 0.0000 8138.7396 8138.7396 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00222399 DU 0 2.921 DUDX -628.177 -628.177 3255.08 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 1395.1196 1334.8043 2753.4593 135.5856 -38.7415 -1310.2237 0.0000 3865.7020 0.0000 8135.7056 0.0000 8135.7056 8135.7056 0.0000 LINE MINIMIZER BRACKET: DX 0.000359773 0.00186422 DU -0.112994 3.03399 DUDX -628.177 -0.0362285 3255.08 LINE MINIMIZER REDUCING GRADIENT FROM 560.72 TO 0.56072 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 1393.1891 1378.4098 2855.4205 149.6023 -38.6643 -1222.5117 0.0000 3866.0277 0.0000 8381.4733 0.0000 8381.4733 8381.4733 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0204501 DU 0 245.768 DUDX -560.72 -560.72 24681.8 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 1388.3547 1335.0579 2754.2892 135.8629 -38.7341 -1303.4477 0.0000 3865.7335 0.0000 8137.1164 0.0000 8137.1164 8137.1164 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00204501 DU 0 1.41078 DUDX -560.72 -560.72 1941.29 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 1393.4761 1334.7818 2753.4636 135.6262 -38.7399 -1308.7398 0.0000 3865.7090 0.0000 8135.5770 0.0000 8135.5770 8135.5770 0.0000 LINE MINIMIZER BRACKET: DX 0.000458457 0.00158655 DU -0.128595 1.53938 DUDX -560.72 -0.242413 1941.29 LINE MINIMIZER REDUCING GRADIENT FROM 592.254 TO 0.592254 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 1473.2136 1366.1258 2837.9026 146.2174 -38.7095 -1344.4715 0.0000 3866.0134 0.0000 8306.2920 0.0000 8306.2920 8306.2920 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0165683 DU 0 170.715 DUDX -592.254 -592.254 21227.2 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 1397.6550 1335.1922 2753.5987 135.8501 -38.7372 -1312.9039 0.0000 3865.7385 0.0000 8136.3933 0.0000 8136.3933 8136.3933 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165683 DU 0 0.816315 DUDX -592.254 -592.254 1578.28 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 1394.5332 1334.8337 2753.3190 135.6688 -38.7391 -1309.8895 0.0000 3865.7170 0.0000 8135.4431 0.0000 8135.4431 8135.4431 0.0000 LINE MINIMIZER BRACKET: DX 0.000452214 0.00120461 DU -0.133964 0.950279 DUDX -592.254 -0.191237 1578.28 LINE MINIMIZER REDUCING GRADIENT FROM 749.732 TO 0.749732 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 1426.6940 1344.9507 2819.4360 141.5393 -38.6683 -1306.2211 0.0000 3866.0505 0.0000 8253.7811 0.0000 8253.7811 8253.7811 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0115214 DU 0 118.338 DUDX -749.732 -749.732 21213.6 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 1395.4043 1333.9499 2754.0116 135.7076 -38.7323 -1310.2336 0.0000 3865.7495 0.0000 8135.8569 0.0000 8135.8569 8135.8569 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115214 DU 0 0.413844 DUDX -749.732 -749.732 1467.5 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 1394.7696 1334.4879 2753.4037 135.6682 -38.7369 -1310.0235 0.0000 3865.7280 0.0000 8135.2971 0.0000 8135.2971 8135.2971 0.0000 LINE MINIMIZER BRACKET: DX 0.000389474 0.000762668 DU -0.145951 0.559795 DUDX -749.732 0.221648 1467.5 LINE MINIMIZER REDUCING GRADIENT FROM 821.902 TO 0.821902 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 1384.8658 1341.0517 2785.1272 139.9615 -38.6693 -1271.6506 0.0000 3866.1086 0.0000 8206.7949 0.0000 8206.7949 8206.7949 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00946103 DU 0 71.4978 DUDX -821.902 -821.902 15959.4 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 1391.8225 1333.7212 2753.5635 135.7428 -38.7303 -1306.5746 0.0000 3865.7653 0.0000 8135.3104 0.0000 8135.3104 8135.3104 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000946103 DU 0 0.0132717 DUDX -821.902 -821.902 850.171 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 1393.2667 1334.0715 2753.3987 135.6950 -38.7337 -1308.3386 0.0000 3865.7463 0.0000 8135.1059 0.0000 8135.1059 8135.1059 0.0000 LINE MINIMIZER BRACKET: DX 0.000465113 0.00048099 DU -0.191164 0.204436 DUDX -821.902 -0.0496672 850.171 LINE MINIMIZER REDUCING GRADIENT FROM 729.684 TO 0.729684 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 1455.7110 1341.0984 2789.3386 139.9788 -38.6516 -1347.5486 0.0000 3866.1611 0.0000 8206.0877 0.0000 8206.0877 8206.0877 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00959437 DU 0 70.9818 DUDX -729.684 -729.684 15495.2 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 1397.8697 1333.7260 2753.6044 135.7638 -38.7257 -1312.8371 0.0000 3865.7871 0.0000 8135.1882 0.0000 8135.1882 8135.1882 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000959437 DU 0 0.0822206 DUDX -729.684 -729.684 900.848 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 1395.2814 1333.8881 2753.3974 135.7159 -38.7301 -1310.3679 0.0000 3865.7646 0.0000 8134.9494 0.0000 8134.9494 8134.9494 0.0000 LINE MINIMIZER BRACKET: DX 0.0004293 0.000530137 DU -0.156591 0.238811 DUDX -729.684 0.0890589 900.848 LINE MINIMIZER REDUCING GRADIENT FROM 804.76 TO 0.80476 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 1396.7354 1337.0720 2783.2730 139.2541 -38.7178 -1291.2332 0.0000 3866.1908 0.0000 8192.5742 0.0000 8192.5742 8192.5742 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00799005 DU 0 57.6249 DUDX -804.76 -804.76 15197.2 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 1393.9520 1333.2744 2753.6975 135.7803 -38.7291 -1308.8323 0.0000 3865.8065 0.0000 8134.9493 0.0000 8134.9493 8134.9493 0.0000 LINE MINIMIZER BRACKET: DX 0.000799005 0.00719105 DU -5.21223e-05 57.6249 DUDX -804.76 804.323 15197.2 LINE MINIMIZER REDUCING GRADIENT FROM 2602.19 TO 2.60219 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 1407.4855 1347.7538 2868.2230 147.3742 -38.7155 -1311.5182 0.0000 3866.1909 0.0000 8286.7938 0.0000 8286.7938 8286.7938 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00507241 DU 0 151.844 DUDX -2602.19 -2602.19 62288.4 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 1394.3071 1333.7766 2753.4582 136.0407 -38.7280 -1309.4233 0.0000 3865.8443 0.0000 8135.2756 0.0000 8135.2756 8135.2756 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000507241 DU 0 0.326312 DUDX -2602.19 -2602.19 3894.72 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 1394.0677 1333.4505 2753.2905 135.8606 -38.7287 -1309.0779 0.0000 3865.8217 0.0000 8134.6844 0.0000 8134.6844 8134.6844 0.0000 LINE MINIMIZER BRACKET: DX 0.000203349 0.000303892 DU -0.264875 0.591187 DUDX -2602.19 -1.90979 3894.72 LINE MINIMIZER REDUCING GRADIENT FROM 1001.02 TO 1.00102 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 1556.4498 1380.0037 2923.1826 152.9512 -38.7392 -1333.6053 0.0000 3866.0875 0.0000 8506.3303 0.0000 8506.3303 8506.3303 0.0000 LINE MINIMIZER BRACKET: DX 0 0.016419 DU 0 371.646 DUDX -1001.02 -1001.02 46061.6 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 1398.0011 1334.2441 2755.1053 135.8297 -38.7298 -1313.3475 0.0000 3865.8474 0.0000 8136.9503 0.0000 8136.9503 8136.9503 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0016419 DU 0 2.26587 DUDX -1001.02 -1001.02 3759.35 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 1394.6673 1333.5463 2753.3906 135.8221 -38.7289 -1310.0126 0.0000 3865.8271 0.0000 8134.5118 0.0000 8134.5118 8134.5118 0.0000 LINE MINIMIZER BRACKET: DX 0.000345137 0.00129676 DU -0.172646 2.43851 DUDX -1001.02 0.48959 3759.35 LINE MINIMIZER REDUCING GRADIENT FROM 622.711 TO 0.622711 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 1465.1087 1374.8593 2908.6773 153.0832 -38.7383 -1226.4003 0.0000 3866.0768 0.0000 8502.6668 0.0000 8502.6668 8502.6668 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0213173 DU 0 368.155 DUDX -622.711 -622.711 35234.7 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 1390.1623 1333.2886 2754.3501 136.1116 -38.7298 -1304.0525 0.0000 3865.8511 0.0000 8136.9814 0.0000 8136.9814 8136.9814 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00213173 DU 0 2.46957 DUDX -622.711 -622.711 2940.97 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 1393.6945 1333.4310 2753.3232 135.8497 -38.7291 -1309.0048 0.0000 3865.8313 0.0000 8134.3957 0.0000 8134.3957 8134.3957 0.0000 LINE MINIMIZER BRACKET: DX 0.000372629 0.0017591 DU -0.116097 2.58567 DUDX -622.711 -0.336551 2940.97 LINE MINIMIZER REDUCING GRADIENT FROM 550.211 TO 0.550211 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 1471.9041 1379.7257 2881.8749 150.1628 -38.7728 -1317.5382 0.0000 3866.1513 0.0000 8393.5077 0.0000 8393.5077 8393.5077 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0198613 DU 0 259.112 DUDX -550.211 -550.211 26630.5 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 1395.1170 1334.3741 2753.7512 135.9739 -38.7335 -1310.3436 0.0000 3865.8625 0.0000 8136.0017 0.0000 8136.0017 8136.0017 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00198613 DU 0 1.60601 DUDX -550.211 -550.211 2168.07 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 1393.8675 1333.5557 2753.1875 135.8513 -38.7300 -1309.2847 0.0000 3865.8376 0.0000 8134.2850 0.0000 8134.2850 8134.2850 0.0000 LINE MINIMIZER BRACKET: DX 0.000402109 0.00158402 DU -0.110657 1.71666 DUDX -550.211 -0.183228 2168.07 LINE MINIMIZER REDUCING GRADIENT FROM 541.965 TO 0.541965 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 1469.9597 1376.4697 2827.5309 144.0648 -38.7653 -1324.1892 0.0000 3866.2762 0.0000 8321.3467 0.0000 8321.3467 8321.3467 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0170891 DU 0 187.062 DUDX -541.965 -541.965 22369.6 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 1396.1135 1334.6840 2753.5453 135.8907 -38.7335 -1312.0490 0.0000 3865.8807 0.0000 8135.3317 0.0000 8135.3317 8135.3317 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170891 DU 0 1.0467 DUDX -541.965 -541.965 1766.39 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 1394.2876 1333.7574 2753.1291 135.8450 -38.7308 -1309.9597 0.0000 3865.8477 0.0000 8134.1764 0.0000 8134.1764 8134.1764 0.0000 LINE MINIMIZER BRACKET: DX 0.000401125 0.00130778 DU -0.108656 1.15536 DUDX -541.965 0.178661 1766.39 LINE MINIMIZER REDUCING GRADIENT FROM 490.171 TO 0.490171 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 1387.9309 1353.4437 2822.7246 142.7401 -38.7703 -1259.5309 0.0000 3866.3557 0.0000 8274.8938 0.0000 8274.8938 8274.8938 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0162179 DU 0 140.717 DUDX -490.171 -490.171 17819.9 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 1390.4916 1333.4589 2753.6035 135.8196 -38.7348 -1305.6657 0.0000 3865.8979 0.0000 8134.8710 0.0000 8134.8710 8134.8710 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162179 DU 0 0.694636 DUDX -490.171 -490.171 1346.65 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 1393.2060 1333.6285 2753.1134 135.8226 -38.7319 -1308.8294 0.0000 3865.8611 0.0000 8134.0703 0.0000 8134.0703 8134.0703 0.0000 LINE MINIMIZER BRACKET: DX 0.000432755 0.00118904 DU -0.106053 0.800688 DUDX -490.171 0.0472134 1346.65 LINE MINIMIZER REDUCING GRADIENT FROM 553.606 TO 0.553606 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 1442.7542 1350.0129 2804.2255 139.1742 -38.7261 -1320.2352 0.0000 3866.3907 0.0000 8243.5963 0.0000 8243.5963 8243.5963 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0128503 DU 0 109.526 DUDX -553.606 -553.606 17556.3 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 1395.1775 1333.3538 2753.5873 135.6813 -38.7314 -1310.4523 0.0000 3865.9134 0.0000 8134.5295 0.0000 8134.5295 8134.5295 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00128503 DU 0 0.459191 DUDX -553.606 -553.606 1268.01 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 1393.7349 1333.5001 2753.1477 135.7684 -38.7317 -1309.3341 0.0000 3865.8770 0.0000 8133.9623 0.0000 8133.9623 8133.9623 0.0000 LINE MINIMIZER BRACKET: DX 0.000390472 0.000894554 DU -0.108061 0.567252 DUDX -553.606 0.0986526 1268.01 LINE MINIMIZER REDUCING GRADIENT FROM 480.402 TO 0.480402 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 1441.4429 1355.8925 2797.2901 141.5602 -38.7485 -1330.1316 0.0000 3866.3826 0.0000 8233.6883 0.0000 8233.6883 8233.6883 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0133088 DU 0 99.726 DUDX -480.402 -480.402 15447.8 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 1396.1855 1334.2362 2752.9972 135.8755 -38.7335 -1312.1019 0.0000 3865.9270 0.0000 8134.3861 0.0000 8134.3861 8134.3861 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00133088 DU 0 0.42382 DUDX -480.402 -480.402 1117.19 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 1394.4175 1333.6863 2752.9961 135.7896 -38.7322 -1310.1831 0.0000 3865.8920 0.0000 8133.8661 0.0000 8133.8661 8133.8661 0.0000 LINE MINIMIZER BRACKET: DX 0.000400171 0.000930706 DU -0.0961112 0.519931 DUDX -480.402 0.0318879 1117.19 LINE MINIMIZER REDUCING GRADIENT FROM 498.701 TO 0.498701 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 1381.4795 1345.9145 2785.9515 139.0383 -38.7366 -1273.1577 0.0000 3866.3771 0.0000 8206.8666 0.0000 8206.8666 8206.8666 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0117334 DU 0 73.0005 DUDX -498.701 -498.701 12955.8 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 1391.1944 1333.5912 2753.1324 135.7705 -38.7328 -1306.8281 0.0000 3865.9400 0.0000 8134.0676 0.0000 8134.0676 8134.0676 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117334 DU 0 0.201479 DUDX -498.701 -498.701 842.32 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 1393.1686 1333.6167 2752.9650 135.7736 -38.7324 -1308.9441 0.0000 3865.9098 0.0000 8133.7573 0.0000 8133.7573 8133.7573 0.0000 LINE MINIMIZER BRACKET: DX 0.000436406 0.000736935 DU -0.108836 0.310314 DUDX -498.701 -0.0734975 842.32 LINE MINIMIZER REDUCING GRADIENT FROM 515.856 TO 0.515856 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 1420.5869 1341.3685 2782.8964 139.2886 -38.7123 -1316.0390 0.0000 3866.3807 0.0000 8195.7699 0.0000 8195.7699 8195.7699 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0105141 DU 0 62.0126 DUDX -515.856 -515.856 12318.8 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 1394.5441 1333.4273 2752.9708 135.8185 -38.7306 -1310.0983 0.0000 3865.9565 0.0000 8133.8882 0.0000 8133.8882 8133.8882 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105141 DU 0 0.130921 DUDX -515.856 -515.856 765.09 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 1393.6862 1333.5146 2752.8877 135.7835 -38.7317 -1309.4209 0.0000 3865.9286 0.0000 8133.6481 0.0000 8133.6481 8133.6481 0.0000 LINE MINIMIZER BRACKET: DX 0.000423485 0.000627929 DU -0.109252 0.240173 DUDX -515.856 -0.0644354 765.09 LINE MINIMIZER REDUCING GRADIENT FROM 575.657 TO 0.575657 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 1428.7634 1340.6807 2774.5247 136.3266 -38.7381 -1326.7767 0.0000 3866.4039 0.0000 8181.1845 0.0000 8181.1845 8181.1845 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00885799 DU 0 47.5365 DUDX -575.657 -575.657 11300.2 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 1395.6438 1333.3401 2753.2258 135.6202 -38.7324 -1311.4078 0.0000 3865.9757 0.0000 8133.6652 0.0000 8133.6652 8133.6652 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000885799 DU 0 0.0171855 DUDX -575.657 -575.657 614.36 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 1394.5902 1333.4055 2753.0003 135.6985 -38.7320 -1310.3891 0.0000 3865.9513 0.0000 8133.5247 0.0000 8133.5247 8133.5247 0.0000 LINE MINIMIZER BRACKET: DX 0.000428459 0.000457339 DU -0.123319 0.140504 DUDX -575.657 0.0230256 614.36 LINE MINIMIZER REDUCING GRADIENT FROM 449.603 TO 0.449603 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 1366.7051 1338.3225 2786.9129 139.6823 -38.6972 -1262.0283 0.0000 3866.4308 0.0000 8197.3282 0.0000 8197.3282 8197.3282 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0105612 DU 0 63.8035 DUDX -449.603 -449.603 12535.4 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 1390.4303 1333.1200 2753.0653 135.7550 -38.7287 -1305.9060 0.0000 3865.9989 0.0000 8133.7348 0.0000 8133.7348 8133.7348 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105612 DU 0 0.210064 DUDX -449.603 -449.603 847.523 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 1393.1139 1333.2869 2752.9388 135.7095 -38.7309 -1308.8436 0.0000 3865.9678 0.0000 8133.4424 0.0000 8133.4424 8133.4424 0.0000 LINE MINIMIZER BRACKET: DX 0.0003661 0.00069002 DU -0.0823095 0.292373 DUDX -449.603 -0.0372283 847.523 LINE MINIMIZER REDUCING GRADIENT FROM 442.846 TO 0.442846 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 1418.1979 1335.8212 2772.2303 137.9649 -38.6896 -1316.1507 0.0000 3866.4429 0.0000 8175.8169 0.0000 8175.8169 8175.8169 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0100394 DU 0 42.3745 DUDX -442.846 -442.846 8888.24 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 1394.3443 1332.8837 2753.0429 135.7275 -38.7269 -1309.8207 0.0000 3866.0149 0.0000 8133.4656 0.0000 8133.4656 8133.4656 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00100394 DU 0 0.0231907 DUDX -442.846 -442.846 489.111 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 1393.6633 1333.0771 2752.9377 135.7123 -38.7290 -1309.3148 0.0000 3865.9902 0.0000 8133.3368 0.0000 8133.3368 8133.3368 0.0000 LINE MINIMIZER BRACKET: DX 0.000477083 0.000526854 DU -0.10563 0.128821 DUDX -442.846 -0.0170824 489.111 LINE MINIMIZER REDUCING GRADIENT FROM 545.305 TO 0.545305 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 1425.4221 1337.6533 2766.3518 138.1696 -38.7221 -1333.7604 0.0000 3866.4609 0.0000 8161.5753 0.0000 8161.5753 8161.5753 0.0000 LINE MINIMIZER BRACKET: DX 0 0.007761 DU 0 28.2384 DUDX -545.305 -545.305 7816.06 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 1396.0812 1333.0499 2752.8946 135.7997 -38.7285 -1311.8949 0.0000 3866.0368 0.0000 8133.2388 0.0000 8133.2388 8133.2388 0.0000 LINE MINIMIZER BRACKET: DX 0.0007761 0.0069849 DU -0.0980141 28.3365 DUDX -545.305 292.66 7816.06 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 1395.2176 1333.0472 2752.8745 135.7651 -38.7287 -1310.9972 0.0000 3866.0205 0.0000 8133.1991 0.0000 8133.1991 8133.1991 0.0000 LINE MINIMIZER BRACKET: DX 0.000505026 0.000271074 DU -0.137693 0.0396793 DUDX -545.305 0.0359596 292.66 LINE MINIMIZER REDUCING GRADIENT FROM 704.226 TO 0.704226 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 1370.2167 1336.7062 2763.1514 137.2897 -38.7293 -1278.6048 0.0000 3866.4973 0.0000 8156.5272 0.0000 8156.5272 8156.5272 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00580194 DU 0 23.3281 DUDX -704.226 -704.226 8761.71 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 1392.1263 1333.0238 2752.7495 135.7909 -38.7289 -1307.9655 0.0000 3866.0678 0.0000 8133.0639 0.0000 8133.0639 8133.0639 0.0000 LINE MINIMIZER BRACKET: DX 0.000580194 0.00522175 DU -0.135213 23.4633 DUDX -704.226 238.227 8761.71 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 1392.8952 1333.0215 2752.7569 135.7817 -38.7288 -1308.7360 0.0000 3866.0558 0.0000 8133.0464 0.0000 8133.0464 8133.0464 0.0000 LINE MINIMIZER BRACKET: DX 0.000433552 0.000146643 DU -0.152683 0.0174698 DUDX -704.226 -0.0514717 238.227 LINE MINIMIZER REDUCING GRADIENT FROM 818.125 TO 0.818125 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 1403.6057 1335.3306 2761.7421 135.8343 -38.7093 -1314.4601 0.0000 3866.5436 0.0000 8149.8870 0.0000 8149.8870 8149.8870 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00486038 DU 0 16.8405 DUDX -818.125 -818.125 7750.98 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 1393.4444 1332.9261 2752.8183 135.6891 -38.7270 -1309.3981 0.0000 3866.1042 0.0000 8132.8570 0.0000 8132.8570 8132.8570 0.0000 LINE MINIMIZER BRACKET: DX 0.000486038 0.00437434 DU -0.189452 17.03 DUDX -818.125 38.4663 7750.98 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 1393.3842 1332.9324 2752.8038 135.6974 -38.7272 -1309.3328 0.0000 3866.0994 0.0000 8132.8572 0.0000 8132.8572 8132.8572 0.0000 LINE MINIMIZER BRACKET: DX 4.86038e-05 0.00437434 DU -0.000205281 17.03 DUDX -47.1838 38.4663 7750.98 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 1393.4171 1332.9289 2752.8115 135.6928 -38.7271 -1309.3687 0.0000 3866.1020 0.0000 8132.8565 0.0000 8132.8565 8132.8565 0.0000 LINE MINIMIZER BRACKET: DX 2.67062e-05 2.18976e-05 DU -0.000630098 0.000424817 DUDX -47.1838 -0.121581 38.4663 LINE MINIMIZER REDUCING GRADIENT FROM 810.316 TO 0.810316 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 1422.8646 1336.0012 2760.9023 137.4317 -38.6551 -1334.4899 0.0000 3866.6010 0.0000 8150.6559 0.0000 8150.6559 8150.6559 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00479298 DU 0 17.7993 DUDX -810.316 -810.316 8236.1 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 1395.8757 1332.9406 2752.6821 135.7626 -38.7201 -1312.0073 0.0000 3866.1515 0.0000 8132.6852 0.0000 8132.6852 8132.6852 0.0000 LINE MINIMIZER BRACKET: DX 0.000479298 0.00431368 DU -0.171343 17.9707 DUDX -810.316 95.2667 8236.1 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 1395.6120 1332.9363 2752.6859 135.7542 -38.7208 -1311.7310 0.0000 3866.1463 0.0000 8132.6828 0.0000 8132.6828 8132.6828 0.0000 LINE MINIMIZER BRACKET: DX 0.000428872 5.04259e-05 DU -0.173741 0.00239787 DUDX -810.316 0.0152273 95.2667 LINE MINIMIZER REDUCING GRADIENT FROM 834.985 TO 0.834985 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 1372.4505 1334.1642 2762.3801 137.0508 -38.6674 -1282.6053 0.0000 3866.6483 0.0000 8151.4212 0.0000 8151.4212 8151.4212 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00456135 DU 0 18.7384 DUDX -834.985 -834.985 9061.9 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 1392.7588 1332.7736 2752.6999 135.7868 -38.7156 -1308.9724 0.0000 3866.1961 0.0000 8132.5271 0.0000 8132.5271 8132.5271 0.0000 LINE MINIMIZER BRACKET: DX 0.000456135 0.00410522 DU -0.155732 18.8942 DUDX -834.985 152.169 9061.9 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 1393.1909 1332.7945 2752.6838 135.7804 -38.7164 -1309.3998 0.0000 3866.1884 0.0000 8132.5217 0.0000 8132.5217 8132.5217 0.0000 LINE MINIMIZER BRACKET: DX 0.000385823 7.03117e-05 DU -0.161087 0.00535487 DUDX -834.985 -0.0181611 152.169 LINE MINIMIZER REDUCING GRADIENT FROM 842.333 TO 0.842333 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 1393.3134 1335.5152 2759.5350 136.4228 -38.6739 -1305.6027 0.0000 3866.6826 0.0000 8147.1925 0.0000 8147.1925 8147.1925 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0044481 DU 0 14.6708 DUDX -842.333 -842.333 7454.85 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 1392.7456 1332.7937 2752.5786 135.7567 -38.7123 -1309.0699 0.0000 3866.2383 0.0000 8132.3306 0.0000 8132.3306 8132.3306 0.0000 LINE MINIMIZER BRACKET: DX 0.000452449 0.00399565 DU -0.191077 14.8619 DUDX -842.333 -2.20264 7454.85 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 1392.4381 1332.8452 2752.6364 135.7526 -38.7086 -1308.7681 0.0000 3866.2824 0.0000 8132.4781 0.0000 8132.4781 8132.4781 0.0000 LINE MINIMIZER BRACKET: DX 0.000452449 0.000399565 DU -0.191077 0.147417 DUDX -842.333 -2.20264 740.234 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 1392.7112 1332.7966 2752.5780 135.7556 -38.7119 -1309.0402 0.0000 3866.2427 0.0000 8132.3320 0.0000 8132.3320 8132.3320 0.0000 LINE MINIMIZER BRACKET: DX 0.000452449 3.99565e-05 DU -0.191077 0.00139139 DUDX -842.333 -2.20264 72.0184 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 1392.7421 1332.7940 2752.5785 135.7566 -38.7122 -1309.0670 0.0000 3866.2387 0.0000 8132.3307 0.0000 8132.3307 8132.3307 0.0000 LINE MINIMIZER BRACKET: DX 0.000452449 3.99565e-06 DU -0.191077 1.52903e-05 DUDX -842.333 -2.20264 5.21924 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 1392.7449 1332.7937 2752.5786 135.7567 -38.7123 -1309.0694 0.0000 3866.2384 0.0000 8132.3306 0.0000 8132.3306 8132.3306 0.0000 LINE MINIMIZER BRACKET: DX 0.000452449 7.29843e-07 DU -0.191077 1.90014e-06 DUDX -842.333 -2.20264 -0.846968 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 1392.7456 1332.7937 2752.5786 135.7567 -38.7123 -1309.0699 0.0000 3866.2383 0.0000 8132.3306 0.0000 8132.3306 8132.3306 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 850.08 TO 0.85008 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 1428.2198 1333.6889 2761.2332 136.1110 -38.6403 -1338.7412 0.0000 3866.7271 0.0000 8148.5985 0.0000 8148.5985 8148.5985 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00435984 DU 0 16.2678 DUDX -850.08 -850.08 8306.53 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 1395.8658 1332.6152 2752.6029 135.7066 -38.7053 -1312.2118 0.0000 3866.2867 0.0000 8132.1601 0.0000 8132.1601 8132.1601 0.0000 LINE MINIMIZER BRACKET: DX 0.000435984 0.00392386 DU -0.170496 16.4383 DUDX -850.08 67.8659 8306.53 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 1395.5495 1332.6303 2752.5921 135.7108 -38.7060 -1311.8994 0.0000 3866.2819 0.0000 8132.1592 0.0000 8132.1592 8132.1592 0.0000 LINE MINIMIZER BRACKET: DX 0.000392386 4.35984e-05 DU -0.171452 0.000956006 DUDX -850.08 -23.8922 67.8659 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 1395.6319 1332.6263 2752.5947 135.7097 -38.7058 -1311.9809 0.0000 3866.2831 0.0000 8132.1591 0.0000 8132.1591 8132.1591 0.0000 LINE MINIMIZER BRACKET: DX 1.1367e-05 3.22315e-05 DU -0.000139807 0.00109581 DUDX -23.8922 0.0316808 67.8659 LINE MINIMIZER REDUCING GRADIENT FROM 877.801 TO 0.877801 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 1380.1195 1332.5326 2756.6426 136.3531 -38.6216 -1289.5520 0.0000 3866.7791 0.0000 8144.2533 0.0000 8144.2533 8144.2533 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00416648 DU 0 12.0943 DUDX -877.801 -877.801 6698.2 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 1393.3179 1332.3412 2752.4202 135.7035 -38.6962 -1309.4805 0.0000 3866.3402 0.0000 8131.9462 0.0000 8131.9462 8131.9462 0.0000 LINE MINIMIZER BRACKET: DX 0.000483703 0.00368277 DU -0.212836 12.3071 DUDX -877.801 -2.07721 6698.2 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 1391.6462 1332.1723 2752.4007 135.7130 -38.6889 -1307.5588 0.0000 3866.3838 0.0000 8132.0683 0.0000 8132.0683 8132.0683 0.0000 LINE MINIMIZER BRACKET: DX 0.000483703 0.000368277 DU -0.212836 0.122082 DUDX -877.801 -2.07721 665.066 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 1393.1473 1332.3224 2752.4138 135.7039 -38.6955 -1309.2891 0.0000 3866.3446 0.0000 8131.9474 0.0000 8131.9474 8131.9474 0.0000 LINE MINIMIZER BRACKET: DX 0.000483703 3.68277e-05 DU -0.212836 0.00116624 DUDX -877.801 -2.07721 64.6202 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 1393.3008 1332.3393 2752.4195 135.7035 -38.6961 -1309.4614 0.0000 3866.3406 0.0000 8131.9462 0.0000 8131.9462 8131.9462 0.0000 LINE MINIMIZER BRACKET: DX 0.000483703 3.68277e-06 DU -0.212836 1.21056e-05 DUDX -877.801 -2.07721 4.59237 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 1393.3146 1332.3408 2752.4200 135.7035 -38.6962 -1309.4768 0.0000 3866.3403 0.0000 8131.9462 0.0000 8131.9462 8131.9462 0.0000 LINE MINIMIZER BRACKET: DX 0.000483703 7.13037e-07 DU -0.212836 1.64478e-05 DUDX -877.801 -2.07721 -0.78589 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 1393.3179 1332.3412 2752.4202 135.7035 -38.6962 -1309.4805 0.0000 3866.3402 0.0000 8131.9462 0.0000 8131.9462 8131.9462 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 877.991 TO 0.877991 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 1397.8761 1333.7088 2762.4153 135.2391 -38.6493 -1310.4978 0.0000 3866.8532 0.0000 8146.9454 0.0000 8146.9454 8146.9454 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00414538 DU 0 14.9992 DUDX -877.991 -877.991 8117.9 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 1393.3685 1332.2647 2752.5326 135.5678 -38.6917 -1309.6642 0.0000 3866.3910 0.0000 8131.7686 0.0000 8131.7686 8131.7686 0.0000 LINE MINIMIZER BRACKET: DX 0.000414538 0.00373084 DU -0.177567 15.1768 DUDX -877.991 21.2872 8117.9 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 1393.3594 1332.2702 2752.5124 135.5805 -38.6921 -1309.6467 0.0000 3866.3860 0.0000 8131.7696 0.0000 8131.7696 8131.7696 0.0000 LINE MINIMIZER BRACKET: DX 4.14538e-05 0.00373084 DU -0.000993434 15.1768 DUDX -68.6324 21.2872 8117.9 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 1393.3663 1332.2659 2752.5277 135.5708 -38.6918 -1309.6601 0.0000 3866.3899 0.0000 8131.7685 0.0000 8131.7685 8131.7685 0.0000 LINE MINIMIZER BRACKET: DX 3.17036e-05 9.75022e-06 DU -0.00109519 0.000101753 DUDX -68.6324 0.137605 21.2872 LINE MINIMIZER REDUCING GRADIENT FROM 1006.87 TO 1.00687 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 1412.8423 1333.8766 2758.3109 136.8845 -38.6315 -1326.7082 0.0000 3866.9212 0.0000 8143.4957 0.0000 8143.4957 8143.4957 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00359301 DU 0 11.7272 DUDX -1006.87 -1006.87 7538.85 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 1395.2529 1332.2365 2752.4306 135.6424 -38.6849 -1311.7741 0.0000 3866.4520 0.0000 8131.5554 0.0000 8131.5554 8131.5554 0.0000 LINE MINIMIZER BRACKET: DX 0.000423543 0.00316947 DU -0.213185 11.9403 DUDX -1006.87 0.0996331 7538.85 LINE MINIMIZER REDUCING GRADIENT FROM 1155.34 TO 1.15534 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 1382.9558 1333.1239 2755.6184 136.1311 -38.6215 -1297.1636 0.0000 3866.9975 0.0000 8139.0416 0.0000 8139.0416 8139.0416 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00313205 DU 0 7.48628 DUDX -1155.34 -1155.34 5948.3 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 1392.8361 1332.1066 2752.3050 135.6449 -38.6749 -1309.4977 0.0000 3866.5402 0.0000 8131.2601 0.0000 8131.2601 8131.2601 0.0000 LINE MINIMIZER BRACKET: DX 0.000510298 0.00262175 DU -0.29522 7.7815 DUDX -1155.34 -1.73839 5948.3 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 1391.6566 1332.0814 2752.3381 135.6579 -38.6697 -1308.3125 0.0000 3866.5856 0.0000 8131.3374 0.0000 8131.3374 8131.3374 0.0000 LINE MINIMIZER BRACKET: DX 0.000510298 0.000262175 DU -0.29522 0.0772384 DUDX -1155.34 -1.73839 591.006 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 1392.7162 1332.1028 2752.3053 135.6459 -38.6744 -1309.3796 0.0000 3866.5447 0.0000 8131.2609 0.0000 8131.2609 8131.2609 0.0000 LINE MINIMIZER BRACKET: DX 0.000510298 2.62175e-05 DU -0.29522 0.000732235 DUDX -1155.34 -1.73839 57.5312 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 1392.8241 1332.1062 2752.3050 135.6450 -38.6748 -1309.4859 0.0000 3866.5406 0.0000 8131.2601 0.0000 8131.2601 8131.2601 0.0000 LINE MINIMIZER BRACKET: DX 0.000510298 2.62175e-06 DU -0.29522 2.06689e-06 DUDX -1155.34 -1.73839 4.18853 LINE MINIMIZER REDUCING GRADIENT FROM 1302.52 TO 1.30252 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 1398.4264 1332.8929 2758.7533 135.8108 -38.6428 -1314.4202 0.0000 3867.1050 0.0000 8139.9254 0.0000 8139.9254 8139.9254 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00278058 DU 0 8.66527 DUDX -1302.52 -1302.52 7546.44 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 1393.2762 1331.9695 2752.5354 135.5915 -38.6704 -1310.3324 0.0000 3866.6231 0.0000 8130.9930 0.0000 8130.9930 8130.9930 0.0000 LINE MINIMIZER BRACKET: DX 0.000409806 0.00237077 DU -0.267127 8.9324 DUDX -1302.52 -1.20589 7546.44 LINE MINIMIZER REDUCING GRADIENT FROM 1149.03 TO 1.14903 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 1405.1657 1333.6475 2757.0965 137.7764 -38.6411 -1319.9280 0.0000 3867.2128 0.0000 8142.3298 0.0000 8142.3298 8142.3298 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00319604 DU 0 11.3368 DUDX -1149.03 -1149.03 8267.94 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 1394.3149 1331.9342 2752.2915 135.7726 -38.6671 -1311.5733 0.0000 3866.6947 0.0000 8130.7675 0.0000 8130.7675 8130.7675 0.0000 LINE MINIMIZER BRACKET: DX 0.000390993 0.00280505 DU -0.225487 11.5623 DUDX -1149.03 -4.13598 8267.94 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 1395.1311 1331.9502 2752.2536 135.9173 -38.6646 -1312.4520 0.0000 3866.7461 0.0000 8130.8817 0.0000 8130.8817 8130.8817 0.0000 LINE MINIMIZER BRACKET: DX 0.000390993 0.000280505 DU -0.225487 0.114161 DUDX -1149.03 -4.13598 818.182 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 1394.3938 1331.9342 2752.2825 135.7865 -38.6668 -1311.6616 0.0000 3866.6998 0.0000 8130.7686 0.0000 8130.7686 8130.7686 0.0000 LINE MINIMIZER BRACKET: DX 0.000390993 2.80505e-05 DU -0.225487 0.00103628 DUDX -1149.03 -4.13598 78.0573 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 1394.3227 1331.9342 2752.2905 135.7740 -38.6670 -1311.5821 0.0000 3866.6952 0.0000 8130.7675 0.0000 8130.7675 8130.7675 0.0000 LINE MINIMIZER BRACKET: DX 2.80505e-06 2.52454e-05 DU -3.91775e-06 0.0010402 DUDX -4.13598 4.08298 78.0573 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 1394.3198 1331.9342 2752.2909 135.7735 -38.6671 -1311.5788 0.0000 3866.6950 0.0000 8130.7675 0.0000 8130.7675 8130.7675 0.0000 LINE MINIMIZER BRACKET: DX 1.76001e-06 1.04504e-06 DU -8.48621e-06 4.56846e-06 DUDX -4.13598 1.02093 4.08298 LINE MINIMIZER REDUCING GRADIENT FROM 1032.69 TO 1.03269 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 1383.4682 1332.1196 2761.0916 136.2277 -38.6320 -1296.2312 0.0000 3867.3229 0.0000 8145.3667 0.0000 8145.3667 8145.3667 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00359964 DU 0 14.5991 DUDX -1032.69 -1032.69 9159.77 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 1392.8027 1331.7333 2752.3471 135.7433 -38.6637 -1310.1423 0.0000 3866.7582 0.0000 8130.5786 0.0000 8130.5786 8130.5786 0.0000 LINE MINIMIZER BRACKET: DX 0.000365273 0.00323437 DU -0.188949 14.7881 DUDX -1032.69 -1.87513 9159.77 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 1391.5376 1331.5968 2752.5548 135.7309 -38.6607 -1308.8479 0.0000 3866.8143 0.0000 8130.7256 0.0000 8130.7256 8130.7256 0.0000 LINE MINIMIZER BRACKET: DX 0.000365273 0.000323437 DU -0.188949 0.147051 DUDX -1032.69 -1.87513 911.202 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 1392.6729 1331.7179 2752.3612 135.7414 -38.6634 -1310.0138 0.0000 3866.7638 0.0000 8130.5800 0.0000 8130.5800 8130.5800 0.0000 LINE MINIMIZER BRACKET: DX 0.000365273 3.23437e-05 DU -0.188949 0.00141961 DUDX -1032.69 -1.87513 89.4167 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 1392.7897 1331.7317 2752.3484 135.7431 -38.6637 -1310.1295 0.0000 3866.7588 0.0000 8130.5786 0.0000 8130.5786 8130.5786 0.0000 LINE MINIMIZER BRACKET: DX 0.000365273 3.23437e-06 DU -0.188949 1.35796e-06 DUDX -1032.69 -1.87513 7.25392 LINE MINIMIZER REDUCING GRADIENT FROM 1002.36 TO 1.00236 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 1396.1813 1334.3107 2760.3891 136.2311 -38.6136 -1311.4114 0.0000 3867.4294 0.0000 8144.5166 0.0000 8144.5166 8144.5166 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00371732 DU 0 13.938 DUDX -1002.36 -1002.36 8518.58 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 1392.7159 1331.7739 2752.3607 135.7018 -38.6586 -1310.3409 0.0000 3866.8289 0.0000 8130.3816 0.0000 8130.3816 8130.3816 0.0000 LINE MINIMIZER BRACKET: DX 0.000392067 0.00332525 DU -0.196932 14.135 DUDX -1002.36 -2.14863 8518.58 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 1392.7327 1331.8522 2752.5253 135.6839 -38.6543 -1310.5063 0.0000 3866.8886 0.0000 8130.5220 0.0000 8130.5220 8130.5220 0.0000 LINE MINIMIZER BRACKET: DX 0.000392067 0.000332525 DU -0.196932 0.140399 DUDX -1002.36 -2.14863 846.546 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 1392.7143 1331.7800 2752.3708 135.6993 -38.6582 -1310.3581 0.0000 3866.8349 0.0000 8130.3830 0.0000 8130.3830 8130.3830 0.0000 LINE MINIMIZER BRACKET: DX 0.000392067 3.32525e-05 DU -0.196932 0.00135385 DUDX -1002.36 -2.14863 82.7027 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 1392.7157 1331.7745 2752.3617 135.7015 -38.6586 -1310.3427 0.0000 3866.8295 0.0000 8130.3817 0.0000 8130.3817 8130.3817 0.0000 LINE MINIMIZER BRACKET: DX 0.000392067 3.32525e-06 DU -0.196932 1.15089e-05 DUDX -1002.36 -2.14863 6.33634 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 1392.7158 1331.7741 2752.3609 135.7017 -38.6586 -1310.3413 0.0000 3866.8290 0.0000 8130.3816 0.0000 8130.3816 8130.3816 0.0000 LINE MINIMIZER BRACKET: DX 0.000392067 6.36821e-07 DU -0.196932 4.32438e-06 DUDX -1002.36 -2.14863 -0.523674 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 1392.7159 1331.7739 2752.3607 135.7018 -38.6586 -1310.3409 0.0000 3866.8289 0.0000 8130.3816 0.0000 8130.3816 8130.3816 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 899.291 TO 0.899291 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 1409.0102 1332.8881 2760.6938 136.3333 -38.5967 -1324.1662 0.0000 3867.5465 0.0000 8143.7091 0.0000 8143.7091 8143.7091 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00411956 DU 0 13.3274 DUDX -899.291 -899.291 7371.77 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 1394.0364 1331.6395 2752.5113 135.6832 -38.6521 -1311.9443 0.0000 3866.9064 0.0000 8130.1803 0.0000 8130.1803 8130.1803 0.0000 LINE MINIMIZER BRACKET: DX 0.000448027 0.00367154 DU -0.201325 13.5288 DUDX -899.291 0.429651 7371.77 LINE MINIMIZER REDUCING GRADIENT FROM 996.924 TO 0.996924 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 1382.2776 1331.7400 2758.7885 137.4142 -38.6288 -1295.7967 0.0000 3867.6282 0.0000 8143.4230 0.0000 8143.4230 8143.4230 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0035482 DU 0 13.2426 DUDX -996.924 -996.924 8474.95 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 1392.4261 1331.4060 2752.4137 135.7782 -38.6499 -1310.3626 0.0000 3866.9820 0.0000 8129.9936 0.0000 8129.9936 8129.9936 0.0000 LINE MINIMIZER BRACKET: DX 0.000373989 0.00317421 DU -0.186745 13.4294 DUDX -996.924 -1.67016 8474.95 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 1391.1280 1331.2529 2752.4711 135.8751 -38.6479 -1308.9982 0.0000 3867.0462 0.0000 8130.1271 0.0000 8130.1271 8130.1271 0.0000 LINE MINIMIZER BRACKET: DX 0.000373989 0.000317421 DU -0.186745 0.133577 DUDX -996.924 -1.67016 843.341 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 1392.2935 1331.3888 2752.4137 135.7873 -38.6497 -1310.2271 0.0000 3866.9884 0.0000 8129.9949 0.0000 8129.9949 8129.9949 0.0000 LINE MINIMIZER BRACKET: DX 0.000373989 3.17421e-05 DU -0.186745 0.00129209 DUDX -996.924 -1.67016 82.8168 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 1392.4128 1331.4043 2752.4137 135.7791 -38.6498 -1310.3491 0.0000 3866.9826 0.0000 8129.9936 0.0000 8129.9936 8129.9936 0.0000 LINE MINIMIZER BRACKET: DX 0.000373989 3.17421e-06 DU -0.186745 1.35235e-05 DUDX -996.924 -1.67016 6.77841 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 1392.4242 1331.4057 2752.4137 135.7784 -38.6499 -1310.3607 0.0000 3866.9821 0.0000 8129.9936 0.0000 8129.9936 8129.9936 0.0000 LINE MINIMIZER BRACKET: DX 4.46958e-07 2.72726e-06 DU -5.56593e-07 1.40801e-05 DUDX -1.67016 -0.480529 6.77841 LINE MINIMIZER REDUCING GRADIENT FROM 820.112 TO 0.820112 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 1397.6391 1332.3066 2757.4795 136.6361 -38.6286 -1311.7177 0.0000 3867.6839 0.0000 8141.3989 0.0000 8141.3989 8141.3989 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00409267 DU 0 11.4054 DUDX -820.112 -820.112 6399.85 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 1392.5733 1331.2381 2752.3501 135.7997 -38.6476 -1310.5723 0.0000 3867.0614 0.0000 8129.8026 0.0000 8129.8026 8129.8026 0.0000 LINE MINIMIZER BRACKET: DX 0.000465282 0.00362738 DU -0.190933 11.5963 DUDX -820.112 -0.595316 6399.85 LINE MINIMIZER REDUCING GRADIENT FROM 754.188 TO 0.754188 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 1410.6443 1331.7763 2761.8200 136.3070 -38.6210 -1325.0684 0.0000 3867.7385 0.0000 8144.5967 0.0000 8144.5967 8144.5967 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00422468 DU 0 14.794 DUDX -754.188 -754.188 7755.77 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 1393.9935 1331.0652 2752.4738 135.7609 -38.6451 -1312.1130 0.0000 3867.1287 0.0000 8129.6640 0.0000 8129.6640 8129.6640 0.0000 LINE MINIMIZER BRACKET: DX 0.000422468 0.00380221 DU -0.138659 14.9327 DUDX -754.188 97.754 7755.77 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 1393.8262 1331.0825 2752.4503 135.7643 -38.6454 -1311.9373 0.0000 3867.1209 0.0000 8129.6616 0.0000 8129.6616 8129.6616 0.0000 LINE MINIMIZER BRACKET: DX 0.000373992 4.84756e-05 DU -0.141009 0.00235038 DUDX -754.188 0.0210306 97.754 LINE MINIMIZER REDUCING GRADIENT FROM 705.944 TO 0.705944 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 1384.8536 1331.0027 2759.3541 136.8830 -38.6157 -1298.0025 0.0000 3867.7733 0.0000 8143.2484 0.0000 8143.2484 8143.2484 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00427981 DU 0 13.5868 DUDX -705.944 -705.944 7067.59 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 1392.5795 1330.8541 2752.3638 135.7958 -38.6426 -1310.6113 0.0000 3867.1858 0.0000 8129.5251 0.0000 8129.5251 8129.5251 0.0000 LINE MINIMIZER BRACKET: DX 0.000427981 0.00385183 DU -0.136525 13.7233 DUDX -705.944 68.0772 7067.59 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 1392.7007 1330.8747 2752.3647 135.7918 -38.6429 -1310.7446 0.0000 3867.1793 0.0000 8129.5238 0.0000 8129.5238 8129.5238 0.0000 LINE MINIMIZER BRACKET: DX 0.000385183 4.27981e-05 DU -0.137779 0.001254 DUDX -705.944 -9.3594 68.0772 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 1392.6860 1330.8722 2752.3645 135.7923 -38.6428 -1310.7284 0.0000 3867.1801 0.0000 8129.5238 0.0000 8129.5238 8129.5238 0.0000 LINE MINIMIZER BRACKET: DX 5.18062e-06 3.76175e-05 DU -3.01301e-05 0.00128414 DUDX -9.3594 0.0137302 68.0772 LINE MINIMIZER REDUCING GRADIENT FROM 744.927 TO 0.744927 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 1391.9143 1330.8757 2757.4724 136.1808 -38.5936 -1306.5794 0.0000 3867.8076 0.0000 8139.0778 0.0000 8139.0778 8139.0778 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00385796 DU 0 9.55395 DUDX -744.927 -744.927 5701.21 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 1392.2257 1330.6343 2752.4203 135.7741 -38.6373 -1310.3117 0.0000 3867.2523 0.0000 8129.3576 0.0000 8129.3576 8129.3576 0.0000 LINE MINIMIZER BRACKET: DX 0.000446071 0.00341189 DU -0.166206 9.72016 DUDX -744.927 -0.304428 5701.21 LINE MINIMIZER REDUCING GRADIENT FROM 645.797 TO 0.645797 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 1413.4248 1335.0285 2756.4043 137.3219 -38.5780 -1329.6119 0.0000 3867.8736 0.0000 8141.8633 0.0000 8141.8633 8141.8633 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00419993 DU 0 12.5057 DUDX -645.797 -645.797 6602.99 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 1393.9816 1330.8659 2752.1982 135.8611 -38.6315 -1312.3509 0.0000 3867.3141 0.0000 8129.2385 0.0000 8129.2385 8129.2385 0.0000 LINE MINIMIZER BRACKET: DX 0.000419993 0.00377994 DU -0.119097 12.6248 DUDX -645.797 78.6575 6602.99 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 1393.7870 1330.8385 2752.2157 135.8509 -38.6321 -1312.1307 0.0000 3867.3074 0.0000 8129.2367 0.0000 8129.2367 8129.2367 0.0000 LINE MINIMIZER BRACKET: DX 0.000374392 4.56006e-05 DU -0.120897 0.0017992 DUDX -645.797 -0.00133037 78.6575 LINE MINIMIZER REDUCING GRADIENT FROM 516.328 TO 0.516328 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 1380.2658 1330.7778 2759.2786 136.0483 -38.6020 -1293.9928 0.0000 3867.9304 0.0000 8141.7061 0.0000 8141.7061 8141.7061 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00491056 DU 0 12.4694 DUDX -516.328 -516.328 5596.45 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 1392.0572 1330.6367 2752.2928 135.8016 -38.6292 -1310.3952 0.0000 3867.3694 0.0000 8129.1332 0.0000 8129.1332 8129.1332 0.0000 LINE MINIMIZER BRACKET: DX 0.000491056 0.0044195 DU -0.103527 12.5729 DUDX -516.328 94.6494 5596.45 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 1392.3197 1330.6651 2752.2717 135.8082 -38.6297 -1310.6652 0.0000 3867.3598 0.0000 8129.1296 0.0000 8129.1296 8129.1296 0.0000 LINE MINIMIZER BRACKET: DX 0.000414981 7.60751e-05 DU -0.107132 0.00360491 DUDX -516.328 -0.00435362 94.6494 LINE MINIMIZER REDUCING GRADIENT FROM 539.587 TO 0.539587 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 1392.7225 1330.5416 2757.2624 137.2218 -38.5798 -1308.0615 0.0000 3867.9833 0.0000 8139.0901 0.0000 8139.0901 8139.0901 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00443167 DU 0 9.96056 DUDX -539.587 -539.587 5039.24 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 1392.0748 1330.4696 2752.2323 135.8919 -38.6248 -1310.4520 0.0000 3867.4219 0.0000 8129.0138 0.0000 8129.0138 8129.0138 0.0000 LINE MINIMIZER BRACKET: DX 0.000443167 0.0039885 DU -0.115774 10.0763 DUDX -539.587 17.1874 5039.24 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 1392.0965 1330.4873 2752.2309 135.8830 -38.6253 -1310.4738 0.0000 3867.4157 0.0000 8129.0143 0.0000 8129.0143 8129.0143 0.0000 LINE MINIMIZER BRACKET: DX 4.43167e-05 0.0039885 DU -0.000490248 10.0763 DUDX -38.4982 17.1874 5039.24 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 1392.0813 1330.4750 2752.2317 135.8892 -38.6249 -1310.4586 0.0000 3867.4200 0.0000 8129.0137 0.0000 8129.0137 8129.0137 0.0000 LINE MINIMIZER BRACKET: DX 3.08354e-05 1.34813e-05 DU -0.000598075 0.000107828 DUDX -38.4982 0.247396 17.1874 LINE MINIMIZER REDUCING GRADIENT FROM 603.759 TO 0.603759 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 1407.7942 1333.5200 2754.8282 136.9594 -38.5793 -1326.1481 0.0000 3868.0467 0.0000 8136.4209 0.0000 8136.4209 8136.4209 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00376393 DU 0 7.40722 DUDX -603.759 -603.759 4544.03 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 1393.6581 1330.6478 2752.1148 135.9649 -38.6197 -1312.3791 0.0000 3867.4933 0.0000 8128.8802 0.0000 8128.8802 8128.8802 0.0000 LINE MINIMIZER BRACKET: DX 0.000441829 0.0033221 DU -0.133515 7.54073 DUDX -603.759 -0.626089 4544.03 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 1394.8905 1330.8100 2752.1005 136.0306 -38.6157 -1313.8091 0.0000 3867.5485 0.0000 8128.9553 0.0000 8128.9553 8128.9553 0.0000 LINE MINIMIZER BRACKET: DX 0.000441829 0.00033221 DU -0.133515 0.0751357 DUDX -603.759 -0.626089 452.988 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 1393.7796 1330.6627 2752.1105 135.9711 -38.6193 -1312.5226 0.0000 3867.4988 0.0000 8128.8809 0.0000 8128.8809 8128.8809 0.0000 LINE MINIMIZER BRACKET: DX 0.000441829 3.3221e-05 DU -0.133515 0.000733373 DUDX -603.759 -0.626089 44.73 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 1393.6703 1330.6492 2752.1143 135.9655 -38.6196 -1312.3934 0.0000 3867.4939 0.0000 8128.8802 0.0000 8128.8802 8128.8802 0.0000 LINE MINIMIZER BRACKET: DX 0.000441829 3.3221e-06 DU -0.133515 4.61954e-07 DUDX -603.759 -0.626089 3.90947 LINE MINIMIZER REDUCING GRADIENT FROM 593.266 TO 0.593266 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 1377.7904 1331.1237 2755.9751 136.2902 -38.5954 -1295.4480 0.0000 3868.1205 0.0000 8135.2564 0.0000 8135.2564 8135.2564 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00362316 DU 0 6.37623 DUDX -593.266 -593.266 4120.84 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 1391.4005 1330.5405 2752.2030 135.9607 -38.6167 -1310.3162 0.0000 3867.5726 0.0000 8128.7444 0.0000 8128.7444 8128.7444 0.0000 LINE MINIMIZER BRACKET: DX 0.000456734 0.00316643 DU -0.135801 6.51203 DUDX -593.266 -1.31053 4120.84 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 1389.8722 1330.4936 2752.3317 135.9652 -38.6146 -1308.8663 0.0000 3867.6273 0.0000 8128.8090 0.0000 8128.8090 8128.8090 0.0000 LINE MINIMIZER BRACKET: DX 0.000456734 0.000316643 DU -0.135801 0.0646052 DUDX -593.266 -1.31053 409.36 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 1391.2460 1330.5347 2752.2134 135.9609 -38.6165 -1310.1716 0.0000 3867.5781 0.0000 8128.7450 0.0000 8128.7450 8128.7450 0.0000 LINE MINIMIZER BRACKET: DX 0.000456734 3.16643e-05 DU -0.135801 0.000603835 DUDX -593.266 -1.31053 39.7455 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 1391.3850 1330.5399 2752.2040 135.9608 -38.6167 -1310.3018 0.0000 3867.5732 0.0000 8128.7444 0.0000 8128.7444 8128.7444 0.0000 LINE MINIMIZER BRACKET: DX 0.000456734 3.16643e-06 DU -0.135801 6.29096e-06 DUDX -593.266 -1.31053 2.79497 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 1391.3974 1330.5404 2752.2032 135.9607 -38.6167 -1310.3134 0.0000 3867.5727 0.0000 8128.7444 0.0000 8128.7444 8128.7444 0.0000 LINE MINIMIZER BRACKET: DX 0.000456734 6.29257e-07 DU -0.135801 4.28049e-06 DUDX -593.266 -1.31053 -0.494656 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 1391.4005 1330.5405 2752.2030 135.9607 -38.6167 -1310.3162 0.0000 3867.5726 0.0000 8128.7444 0.0000 8128.7444 8128.7444 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 633.288 TO 0.633288 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 1398.7018 1331.3126 2754.9818 136.5396 -38.5972 -1315.6779 0.0000 3868.2052 0.0000 8135.4660 0.0000 8135.4660 8135.4660 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00327819 DU 0 6.72161 DUDX -633.288 -633.288 4742.13 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 1392.0235 1330.4900 2752.0886 135.9808 -38.6145 -1310.9939 0.0000 3867.6470 0.0000 8128.6216 0.0000 8128.6216 8128.6216 0.0000 LINE MINIMIZER BRACKET: DX 0.000386789 0.00289141 DU -0.122745 6.84436 DUDX -633.288 -1.34453 4742.13 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 1392.5308 1330.4770 2752.0801 136.0043 -38.6128 -1311.4926 0.0000 3867.7027 0.0000 8128.6896 0.0000 8128.6896 8128.6896 0.0000 LINE MINIMIZER BRACKET: DX 0.000386789 0.000289141 DU -0.122745 0.067943 DUDX -633.288 -1.34453 471.378 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 1392.0726 1330.4878 2752.0848 135.9829 -38.6143 -1311.0441 0.0000 3867.6526 0.0000 8128.6223 0.0000 8128.6223 8128.6223 0.0000 LINE MINIMIZER BRACKET: DX 0.000386789 2.89141e-05 DU -0.122745 0.000657479 DUDX -633.288 -1.34453 45.9149 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 1392.0284 1330.4898 2752.0882 135.9810 -38.6145 -1310.9989 0.0000 3867.6476 0.0000 8128.6217 0.0000 8128.6217 8128.6217 0.0000 LINE MINIMIZER BRACKET: DX 0.000386789 2.89141e-06 DU -0.122745 1.02904e-05 DUDX -633.288 -1.34453 3.38129 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 1392.0241 1330.4900 2752.0886 135.9809 -38.6145 -1310.9946 0.0000 3867.6471 0.0000 8128.6216 0.0000 8128.6216 8128.6216 0.0000 LINE MINIMIZER BRACKET: DX 0.000386789 3.96408e-07 DU -0.122745 1.79343e-06 DUDX -633.288 -1.34453 -0.696625 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 1392.0235 1330.4900 2752.0886 135.9808 -38.6145 -1310.9939 0.0000 3867.6470 0.0000 8128.6216 0.0000 8128.6216 8128.6216 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 567.212 TO 0.567212 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 1407.5866 1330.1474 2755.5183 136.7103 -38.5889 -1325.2462 0.0000 3868.2772 0.0000 8134.4046 0.0000 8134.4046 8134.4046 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00349425 DU 0 5.78296 DUDX -567.212 -567.212 3882.44 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 1393.7643 1330.3141 2752.1361 136.0293 -38.6113 -1312.8647 0.0000 3867.7272 0.0000 8128.4950 0.0000 8128.4950 8128.4950 0.0000 LINE MINIMIZER BRACKET: DX 0.000445949 0.0030483 DU -0.126656 5.90962 DUDX -567.212 -0.791207 3882.44 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 1394.9954 1330.2160 2752.2341 136.0700 -38.6091 -1314.1347 0.0000 3867.7821 0.0000 8128.5538 0.0000 8128.5538 8128.5538 0.0000 LINE MINIMIZER BRACKET: DX 0.000445949 0.00030483 DU -0.126656 0.0587893 DUDX -567.212 -0.791207 386.526 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 1393.8859 1330.3034 2752.1435 136.0331 -38.6111 -1312.9920 0.0000 3867.7327 0.0000 8128.4956 0.0000 8128.4956 8128.4956 0.0000 LINE MINIMIZER BRACKET: DX 0.000445949 3.0483e-05 DU -0.126656 0.000566711 DUDX -567.212 -0.791207 37.9348 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 1393.7764 1330.3130 2752.1368 136.0297 -38.6113 -1312.8774 0.0000 3867.7278 0.0000 8128.4950 0.0000 8128.4950 8128.4950 0.0000 LINE MINIMIZER BRACKET: DX 0.000445949 3.0483e-06 DU -0.126656 3.29448e-06 DUDX -567.212 -0.791207 3.08134 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 1393.7668 1330.3138 2752.1362 136.0294 -38.6113 -1312.8674 0.0000 3867.7274 0.0000 8128.4950 0.0000 8128.4950 8128.4950 0.0000 LINE MINIMIZER BRACKET: DX 6.442e-07 2.4041e-06 DU -1.04944e-05 1.37888e-05 DUDX -0.791207 0.0271794 3.08134 LINE MINIMIZER REDUCING GRADIENT FROM 645.698 TO 0.645698 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 1380.6112 1329.5670 2753.8059 136.6398 -38.5747 -1297.1418 0.0000 3868.3475 0.0000 8133.2548 0.0000 8133.2548 8133.2548 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00293978 DU 0 4.75982 DUDX -645.698 -645.698 3896.15 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 1391.6583 1330.0720 2752.0257 136.0761 -38.6062 -1310.6823 0.0000 3867.8155 0.0000 8128.3592 0.0000 8128.3592 8128.3592 0.0000 LINE MINIMIZER BRACKET: DX 0.000419066 0.00252071 DU -0.135817 4.89564 DUDX -645.698 -2.36683 3896.15 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 1390.4273 1329.9482 2752.0147 136.1106 -38.6031 -1309.3590 0.0000 3867.8686 0.0000 8128.4074 0.0000 8128.4074 8128.4074 0.0000 LINE MINIMIZER BRACKET: DX 0.000419066 0.000252071 DU -0.135817 0.0482304 DUDX -645.698 -2.36683 385.129 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 1391.5340 1330.0589 2752.0227 136.0793 -38.6059 -1310.5503 0.0000 3867.8209 0.0000 8128.3596 0.0000 8128.3596 8128.3596 0.0000 LINE MINIMIZER BRACKET: DX 0.000419066 2.52071e-05 DU -0.135817 0.000426976 DUDX -645.698 -2.36683 36.364 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 1391.6459 1330.0707 2752.0254 136.0764 -38.6061 -1310.6691 0.0000 3867.8161 0.0000 8128.3592 0.0000 8128.3592 8128.3592 0.0000 LINE MINIMIZER BRACKET: DX 0.000419066 2.52071e-06 DU -0.135817 2.54447e-06 DUDX -645.698 -2.36683 1.50607 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 1391.6540 1330.0715 2752.0256 136.0762 -38.6062 -1310.6777 0.0000 3867.8157 0.0000 8128.3592 0.0000 8128.3592 8128.3592 0.0000 LINE MINIMIZER BRACKET: DX 8.83537e-07 1.63717e-06 DU -8.76101e-07 3.42057e-06 DUDX -2.36683 -1.00934 1.50607 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 1391.6527 1330.0714 2752.0256 136.0762 -38.6061 -1310.6763 0.0000 3867.8158 0.0000 8128.3592 0.0000 8128.3592 8128.3592 0.0000 LINE MINIMIZER BRACKET: DX 8.83537e-07 2.66642e-07 DU -8.76101e-07 2.21949e-07 DUDX -2.36683 -1.00934 -0.599661 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 1391.6540 1330.0715 2752.0256 136.0762 -38.6062 -1310.6777 0.0000 3867.8157 0.0000 8128.3592 0.0000 8128.3592 8128.3592 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 637.611 TO 0.637611 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 1396.5680 1329.7583 2754.3326 135.8140 -38.5710 -1314.2752 0.0000 3868.4329 0.0000 8132.0596 0.0000 8132.0596 8132.0596 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00286284 DU 0 3.70045 DUDX -637.611 -637.611 3233.82 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 1392.2712 1329.8907 2752.0545 135.9915 -38.6004 -1311.3171 0.0000 3867.9174 0.0000 8128.2078 0.0000 8128.2078 8128.2078 0.0000 LINE MINIMIZER BRACKET: DX 0.000472849 0.00238999 DU -0.15136 3.85181 DUDX -637.611 -2.36936 3233.82 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 1392.6123 1329.8187 2752.1219 135.9550 -38.5975 -1311.6335 0.0000 3867.9689 0.0000 8128.2457 0.0000 8128.2457 8128.2457 0.0000 LINE MINIMIZER BRACKET: DX 0.000472849 0.000238999 DU -0.15136 0.0378603 DUDX -637.611 -2.36936 319.217 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 1392.3044 1329.8829 2752.0597 135.9877 -38.6002 -1311.3490 0.0000 3867.9226 0.0000 8128.2081 0.0000 8128.2081 8128.2081 0.0000 LINE MINIMIZER BRACKET: DX 0.000472849 2.38999e-05 DU -0.15136 0.000324679 DUDX -637.611 -2.36936 29.773 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 1392.2745 1329.8899 2752.0550 135.9912 -38.6004 -1311.3203 0.0000 3867.9180 0.0000 8128.2078 0.0000 8128.2078 8128.2078 0.0000 LINE MINIMIZER BRACKET: DX 0.000472849 2.38999e-06 DU -0.15136 2.22309e-06 DUDX -637.611 -2.36936 0.844714 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 1392.2724 1329.8904 2752.0547 135.9914 -38.6004 -1311.3183 0.0000 3867.9176 0.0000 8128.2078 0.0000 8128.2078 8128.2078 0.0000 LINE MINIMIZER BRACKET: DX 0.000472849 8.58116e-07 DU -0.15136 3.08247e-06 DUDX -637.611 -2.36936 -1.21536 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 1392.2712 1329.8907 2752.0545 135.9915 -38.6004 -1311.3171 0.0000 3867.9174 0.0000 8128.2078 0.0000 8128.2078 8128.2078 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 770.734 TO 0.770734 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 1401.8515 1331.4439 2752.9885 136.2173 -38.5726 -1321.1693 0.0000 3868.5339 0.0000 8131.2932 0.0000 8131.2932 8131.2932 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00230293 DU 0 3.08537 DUDX -770.734 -770.734 3466.98 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 1393.8409 1330.0480 2751.8793 135.9950 -38.5955 -1313.1527 0.0000 3868.0297 0.0000 8128.0448 0.0000 8128.0448 8128.0448 0.0000 LINE MINIMIZER BRACKET: DX 0.000420506 0.00188243 DU -0.162962 3.24834 DUDX -770.734 -3.94575 3466.98 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 1394.5695 1330.1367 2751.8506 136.0020 -38.5932 -1313.9691 0.0000 3868.0801 0.0000 8128.0765 0.0000 8128.0765 8128.0765 0.0000 LINE MINIMIZER BRACKET: DX 0.000420506 0.000188243 DU -0.162962 0.0316432 DUDX -770.734 -3.94575 340.163 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 1393.9130 1330.0564 2751.8751 135.9955 -38.5952 -1313.2345 0.0000 3868.0348 0.0000 8128.0451 0.0000 8128.0451 8128.0451 0.0000 LINE MINIMIZER BRACKET: DX 0.000420506 1.88243e-05 DU -0.162962 0.0002447 DUDX -770.734 -3.94575 30.4402 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 1393.8493 1330.0490 2751.8788 135.9950 -38.5954 -1313.1622 0.0000 3868.0303 0.0000 8128.0448 0.0000 8128.0448 8128.0448 0.0000 LINE MINIMIZER BRACKET: DX 2.19169e-06 1.66326e-05 DU -1.1901e-05 0.000256601 DUDX -3.94575 0.0574925 30.4402 LINE MINIMIZER REDUCING GRADIENT FROM 885.106 TO 0.885106 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 1385.0707 1330.6105 2752.7962 135.7575 -38.5690 -1303.9695 0.0000 3868.6494 0.0000 8130.3459 0.0000 8130.3459 8130.3459 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00195264 DU 0 2.30103 DUDX -885.106 -885.106 3261.41 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 1391.7671 1330.0487 2751.7970 135.9113 -38.5899 -1311.2387 0.0000 3868.1629 0.0000 8127.8583 0.0000 8127.8583 8127.8583 0.0000 LINE MINIMIZER BRACKET: DX 0.00041877 0.00153387 DU -0.186516 2.48755 DUDX -885.106 -5.07788 3261.41 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 1391.0315 1330.0650 2751.8047 135.8851 -38.5878 -1310.5277 0.0000 3868.2114 0.0000 8127.8823 0.0000 8127.8823 8127.8823 0.0000 LINE MINIMIZER BRACKET: DX 0.00041877 0.000153387 DU -0.186516 0.0240026 DUDX -885.106 -5.07788 318.319 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 1391.6929 1330.0499 2751.7969 135.9086 -38.5897 -1311.1678 0.0000 3868.1677 0.0000 8127.8585 0.0000 8127.8585 8127.8585 0.0000 LINE MINIMIZER BRACKET: DX 0.00041877 1.53387e-05 DU -0.186516 0.000160783 DUDX -885.106 -5.07788 27.2345 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 1391.7549 1330.0489 2751.7970 135.9109 -38.5898 -1311.2271 0.0000 3868.1636 0.0000 8127.8583 0.0000 8127.8583 8127.8583 0.0000 LINE MINIMIZER BRACKET: DX 2.50281e-06 1.28358e-05 DU -1.50508e-05 0.000175833 DUDX -5.07788 0.194143 27.2345 LINE MINIMIZER REDUCING GRADIENT FROM 787.808 TO 0.787808 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 1394.5990 1329.7477 2752.9906 136.2380 -38.5535 -1313.6664 0.0000 3868.7867 0.0000 8130.1422 0.0000 8130.1422 8130.1422 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00214458 DU 0 2.28394 DUDX -787.808 -787.808 2934.55 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 1392.1820 1329.8769 2751.7352 135.9429 -38.5822 -1311.7731 0.0000 3868.2958 0.0000 8127.6775 0.0000 8127.6775 8127.6775 0.0000 LINE MINIMIZER BRACKET: DX 0.000455938 0.00168864 DU -0.180755 2.46469 DUDX -787.808 -4.4132 2934.55 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 1392.3645 1329.8280 2751.7552 135.9599 -38.5794 -1311.9716 0.0000 3868.3448 0.0000 8127.7014 0.0000 8127.7014 8127.7014 0.0000 LINE MINIMIZER BRACKET: DX 0.000455938 0.000168864 DU -0.180755 0.023815 DUDX -787.808 -4.4132 286.657 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 1392.1997 1329.8717 2751.7362 135.9444 -38.5819 -1311.7931 0.0000 3868.3007 0.0000 8127.6777 0.0000 8127.6777 8127.6777 0.0000 LINE MINIMIZER BRACKET: DX 0.000455938 1.68864e-05 DU -0.180755 0.000165131 DUDX -787.808 -4.4132 24.6699 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 1392.1848 1329.8761 2751.7353 135.9431 -38.5822 -1311.7762 0.0000 3868.2966 0.0000 8127.6775 0.0000 8127.6775 8127.6775 0.0000 LINE MINIMIZER BRACKET: DX 2.6255e-06 1.42609e-05 DU -1.20852e-05 0.000177216 DUDX -4.4132 0.108304 24.6699 LINE MINIMIZER REDUCING GRADIENT FROM 920.119 TO 0.920119 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 1398.7092 1329.5916 2753.5549 135.5248 -38.5531 -1317.9748 0.0000 3868.9235 0.0000 8129.7761 0.0000 8129.7761 8129.7761 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00180614 DU 0 2.0986 DUDX -920.119 -920.119 3261.16 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 1393.4627 1329.7088 2751.8198 135.8180 -38.5759 -1313.1753 0.0000 3868.4349 0.0000 8127.4929 0.0000 8127.4929 8127.4929 0.0000 LINE MINIMIZER BRACKET: DX 0.000399093 0.00140704 DU -0.184656 2.28326 DUDX -920.119 -4.65016 3261.16 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 1393.9353 1329.6639 2751.8922 135.7783 -38.5736 -1313.6646 0.0000 3868.4836 0.0000 8127.5150 0.0000 8127.5150 8127.5150 0.0000 LINE MINIMIZER BRACKET: DX 0.000399093 0.000140704 DU -0.184656 0.0221081 DUDX -920.119 -4.65016 319.093 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 1393.5094 1329.7040 2751.8260 135.8139 -38.5757 -1313.2244 0.0000 3868.4397 0.0000 8127.4930 0.0000 8127.4930 8127.4930 0.0000 LINE MINIMIZER BRACKET: DX 0.000399093 1.40704e-05 DU -0.184656 0.000165985 DUDX -920.119 -4.65016 27.6993 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 1393.4693 1329.7081 2751.8207 135.8174 -38.5758 -1313.1823 0.0000 3868.4355 0.0000 8127.4929 0.0000 8127.4929 8127.4929 0.0000 LINE MINIMIZER BRACKET: DX 0.000399093 1.98913e-06 DU -0.184656 2.34322e-06 DUDX -920.119 -4.65016 -0.0772738 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 1393.4627 1329.7088 2751.8198 135.8180 -38.5759 -1313.1753 0.0000 3868.4349 0.0000 8127.4929 0.0000 8127.4929 8127.4929 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 963.508 TO 0.963508 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 1387.3290 1329.7991 2752.0051 135.9381 -38.5464 -1306.4752 0.0000 3869.0662 0.0000 8129.1160 0.0000 8129.1160 8129.1160 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171136 DU 0 1.62313 DUDX -963.508 -963.508 2881.48 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 1391.7285 1329.6242 2751.6140 135.8171 -38.5686 -1311.5253 0.0000 3868.5937 0.0000 8127.2836 0.0000 8127.2836 8127.2836 0.0000 LINE MINIMIZER BRACKET: DX 0.000431213 0.00128015 DU -0.209281 1.83241 DUDX -963.508 -6.0497 2881.48 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 1391.2380 1329.6129 2751.5853 135.8209 -38.5664 -1311.0305 0.0000 3868.6408 0.0000 8127.3011 0.0000 8127.3011 8127.3011 0.0000 LINE MINIMIZER BRACKET: DX 0.000431213 0.000128015 DU -0.209281 0.0174966 DUDX -963.508 -6.0497 279.5 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 1391.6790 1329.6228 2751.6105 135.8174 -38.5684 -1311.4759 0.0000 3868.5984 0.0000 8127.2837 0.0000 8127.2837 8127.2837 0.0000 LINE MINIMIZER BRACKET: DX 0.000431213 1.28015e-05 DU -0.209281 0.000103283 DUDX -963.508 -6.0497 22.4783 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 1391.7179 1329.6239 2751.6133 135.8171 -38.5685 -1311.5147 0.0000 3868.5947 0.0000 8127.2836 0.0000 8127.2836 8127.2836 0.0000 LINE MINIMIZER BRACKET: DX 2.74283e-06 1.00587e-05 DU -1.1629e-05 0.000114912 DUDX -6.0497 0.0621797 22.4783 LINE MINIMIZER REDUCING GRADIENT FROM 753.18 TO 0.75318 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 1395.1807 1330.1965 2751.8069 136.1729 -38.5303 -1314.7964 0.0000 3869.2357 0.0000 8129.2660 0.0000 8129.2660 8129.2660 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00215193 DU 0 1.98244 DUDX -753.18 -753.18 2611.84 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 1392.3111 1329.6619 2751.3635 135.8655 -38.5601 -1312.2804 0.0000 3868.7386 0.0000 8127.1001 0.0000 8127.1001 8127.1001 0.0000 LINE MINIMIZER BRACKET: DX 0.000483985 0.00166794 DU -0.183449 2.16589 DUDX -753.18 -4.29583 2611.84 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 1392.5404 1329.6872 2751.3164 135.8865 -38.5571 -1312.5405 0.0000 3868.7882 0.0000 8127.1210 0.0000 8127.1210 8127.1210 0.0000 LINE MINIMIZER BRACKET: DX 0.000483985 0.000166794 DU -0.183449 0.0208715 DUDX -753.18 -4.29583 254.675 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 1392.3335 1329.6641 2751.3578 135.8675 -38.5598 -1312.3065 0.0000 3868.7435 0.0000 8127.1003 0.0000 8127.1003 8127.1003 0.0000 LINE MINIMIZER BRACKET: DX 0.000483985 1.66794e-05 DU -0.183449 0.000135733 DUDX -753.18 -4.29583 21.5793 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 1392.3150 1329.6623 2751.3625 135.8659 -38.5600 -1312.2849 0.0000 3868.7394 0.0000 8127.1001 0.0000 8127.1001 8127.1001 0.0000 LINE MINIMIZER BRACKET: DX 2.88138e-06 1.3798e-05 DU -9.70089e-06 0.000145434 DUDX -4.29583 0.173786 21.5793 LINE MINIMIZER REDUCING GRADIENT FROM 1012.76 TO 1.01276 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 1394.3516 1329.3466 2753.1294 135.5444 -38.5326 -1314.5505 0.0000 3869.3888 0.0000 8128.6778 0.0000 8128.6778 8128.6778 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015921 DU 0 1.57769 DUDX -1012.76 -1012.76 3014.36 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 1392.6996 1329.5080 2751.4669 135.7537 -38.5533 -1312.8832 0.0000 3868.9033 0.0000 8126.8950 0.0000 8126.8950 8126.8950 0.0000 LINE MINIMIZER BRACKET: DX 0.000402356 0.00118974 DU -0.20512 1.78281 DUDX -1012.76 -5.86575 3014.36 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 1392.8300 1329.4721 2751.5417 135.7245 -38.5512 -1313.0568 0.0000 3868.9517 0.0000 8126.9121 0.0000 8126.9121 8126.9121 0.0000 LINE MINIMIZER BRACKET: DX 0.000402356 0.000118974 DU -0.20512 0.0170687 DUDX -1012.76 -5.86575 293.076 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 1392.7123 1329.5042 2751.4735 135.7507 -38.5530 -1312.9006 0.0000 3868.9081 0.0000 8126.8951 0.0000 8126.8951 8126.8951 0.0000 LINE MINIMIZER BRACKET: DX 0.000402356 1.18974e-05 DU -0.20512 0.000100934 DUDX -1012.76 -5.86575 24.0015 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 1392.7022 1329.5073 2751.4682 135.7531 -38.5532 -1312.8868 0.0000 3868.9043 0.0000 8126.8950 0.0000 8126.8950 8126.8950 0.0000 LINE MINIMIZER BRACKET: DX 2.4317e-06 9.4657e-06 DU -4.65961e-06 0.000105593 DUDX -5.86575 0.238321 24.0015 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1374.01 TO 1.37401 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 1439.1238 1376.7333 3363.8301 194.0583 -38.5700 -1220.2970 0.0000 3869.0522 0.0000 8983.9306 0.0000 8983.9306 8983.9306 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0164427 DU 0 857.036 DUDX -1374.01 -1374.01 103290 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 1386.3520 1329.5859 2756.2383 136.7341 -38.5547 -1305.5696 0.0000 3868.9184 0.0000 8133.7044 0.0000 8133.7044 8133.7044 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164427 DU 0 6.80939 DUDX -1374.01 -1374.01 9652.63 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 1391.7788 1329.4613 2751.3425 135.8159 -38.5534 -1311.9968 0.0000 3868.9060 0.0000 8126.7543 0.0000 8126.7543 8126.7543 0.0000 LINE MINIMIZER BRACKET: DX 0.000204816 0.00143945 DU -0.140706 6.9501 DUDX -1374.01 0.095813 9652.63 LINE MINIMIZER REDUCING GRADIENT FROM 611.607 TO 0.611607 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 1915.1044 1504.6094 3401.6733 200.2640 -38.8595 -1289.4923 0.0000 3869.3802 0.0000 9562.6795 0.0000 9562.6795 9562.6795 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0416726 DU 0 1435.93 DUDX -611.607 -611.607 68865.1 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 1396.9581 1329.5782 2758.2653 136.1881 -38.5836 -1312.3451 0.0000 3868.9517 0.0000 8139.0127 0.0000 8139.0127 8139.0127 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00416726 DU 0 12.2585 DUDX -611.607 -611.607 6490.6 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 1391.8252 1329.2986 2751.4362 135.7912 -38.5564 -1312.0578 0.0000 3868.9106 0.0000 8126.6476 0.0000 8126.6476 8126.6476 0.0000 LINE MINIMIZER BRACKET: DX 0.000416726 0.00375054 DU -0.106644 12.3651 DUDX -611.607 99.754 6490.6 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 1391.8124 1329.3191 2751.4150 135.7938 -38.5560 -1312.0496 0.0000 3868.9099 0.0000 8126.6447 0.0000 8126.6447 8126.6447 0.0000 LINE MINIMIZER BRACKET: DX 0.000358286 5.84403e-05 DU -0.109562 0.00291738 DUDX -611.607 0.0103833 99.754 LINE MINIMIZER REDUCING GRADIENT FROM 477.391 TO 0.477391 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 1554.9217 1398.3961 2932.2695 157.8668 -38.6416 -1362.9583 0.0000 3869.4171 0.0000 8511.2713 0.0000 8511.2713 8511.2713 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0297061 DU 0 384.627 DUDX -477.391 -477.391 26213.8 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 1398.6847 1329.6215 2752.6609 136.1706 -38.5644 -1318.2872 0.0000 3868.9597 0.0000 8129.2459 0.0000 8129.2459 8129.2459 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00297061 DU 0 2.60118 DUDX -477.391 -477.391 2228.07 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 1392.8720 1329.2661 2751.3590 135.8306 -38.5575 -1313.1693 0.0000 3868.9187 0.0000 8126.5197 0.0000 8126.5197 8126.5197 0.0000 LINE MINIMIZER BRACKET: DX 0.000524063 0.00244655 DU -0.12504 2.72622 DUDX -477.391 0.159223 2228.07 LINE MINIMIZER REDUCING GRADIENT FROM 631.747 TO 0.631747 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 1397.8716 1378.4495 2883.7491 148.9849 -38.6252 -1261.8117 0.0000 3869.4247 0.0000 8378.0429 0.0000 8378.0429 8378.0429 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0173183 DU 0 251.523 DUDX -631.747 -631.747 29573.4 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 1388.6202 1329.8448 2752.1010 135.9619 -38.5643 -1308.8908 0.0000 3868.9686 0.0000 8128.0415 0.0000 8128.0415 8128.0415 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173183 DU 0 1.52178 DUDX -631.747 -631.747 2390.47 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 1391.8953 1329.3074 2751.2854 135.8364 -38.5589 -1312.2896 0.0000 3868.9291 0.0000 8126.4052 0.0000 8126.4052 8126.4052 0.0000 LINE MINIMIZER BRACKET: DX 0.000362168 0.00136967 DU -0.114482 1.63627 DUDX -631.747 -0.3712 2390.47 LINE MINIMIZER REDUCING GRADIENT FROM 606.953 TO 0.606953 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 1418.7521 1362.5059 2826.1461 143.7766 -38.6110 -1296.4592 0.0000 3869.4482 0.0000 8285.5587 0.0000 8285.5587 8285.5587 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0150031 DU 0 159.154 DUDX -606.953 -606.953 21782.9 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 1390.8333 1329.6075 2751.6858 135.7921 -38.5642 -1311.1531 0.0000 3868.9804 0.0000 8127.1818 0.0000 8127.1818 8127.1818 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150031 DU 0 0.776569 DUDX -606.953 -606.953 1641.93 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 1391.5265 1329.3224 2751.2374 135.8061 -38.5603 -1311.9926 0.0000 3868.9430 0.0000 8126.2824 0.0000 8126.2824 8126.2824 0.0000 LINE MINIMIZER BRACKET: DX 0.000404879 0.00109543 DU -0.122844 0.899413 DUDX -606.953 0.0730628 1641.93 LINE MINIMIZER REDUCING GRADIENT FROM 519.569 TO 0.519569 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 1473.3723 1350.9968 2813.0268 142.6928 -38.5967 -1353.5401 0.0000 3869.4965 0.0000 8257.4485 0.0000 8257.4485 8257.4485 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0150651 DU 0 131.166 DUDX -519.569 -519.569 17927.1 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 1396.7166 1329.2764 2751.5249 135.8750 -38.5640 -1316.9366 0.0000 3868.9978 0.0000 8126.8901 0.0000 8126.8901 8126.8901 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150651 DU 0 0.60777 DUDX -519.569 -519.569 1326.4 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 1392.9199 1329.2597 2751.1868 135.8116 -38.5614 -1313.4027 0.0000 3868.9584 0.0000 8126.1722 0.0000 8126.1722 8126.1722 0.0000 LINE MINIMIZER BRACKET: DX 0.000424018 0.00108249 DU -0.110148 0.717918 DUDX -519.569 0.0175889 1326.4 LINE MINIMIZER REDUCING GRADIENT FROM 535.781 TO 0.535781 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 1383.2702 1345.0972 2806.2665 141.1270 -38.5799 -1272.0565 0.0000 3869.5588 0.0000 8234.6834 0.0000 8234.6834 8234.6834 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0130773 DU 0 108.511 DUDX -535.781 -535.781 17089.3 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 1389.5063 1328.8635 2751.6748 135.8112 -38.5633 -1309.6805 0.0000 3869.0180 0.0000 8126.6300 0.0000 8126.6300 8126.6300 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130773 DU 0 0.457747 DUDX -535.781 -535.781 1235.76 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 1391.8301 1329.0934 2751.2159 135.7990 -38.5619 -1312.2865 0.0000 3868.9764 0.0000 8126.0663 0.0000 8126.0663 8126.0663 0.0000 LINE MINIMIZER BRACKET: DX 0.000395489 0.000912243 DU -0.105937 0.563684 DUDX -535.781 0.0392269 1235.76 LINE MINIMIZER REDUCING GRADIENT FROM 513.025 TO 0.513025 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 1397.1467 1350.5235 2794.6128 142.7151 -38.5804 -1293.9378 0.0000 3869.6187 0.0000 8222.0985 0.0000 8222.0985 8222.0985 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0124341 DU 0 96.0322 DUDX -513.025 -513.025 15953.3 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 1390.2462 1329.4817 2751.1721 136.0070 -38.5639 -1310.9308 0.0000 3869.0402 0.0000 8126.4526 0.0000 8126.4526 8126.4526 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124341 DU 0 0.386331 DUDX -513.025 -513.025 1134.5 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 1391.2865 1329.1725 2751.0976 135.8522 -38.5626 -1311.8756 0.0000 3868.9962 0.0000 8125.9669 0.0000 8125.9669 8125.9669 0.0000 LINE MINIMIZER BRACKET: DX 0.000387202 0.000856204 DU -0.0993433 0.485674 DUDX -513.025 -0.0126055 1134.5 LINE MINIMIZER REDUCING GRADIENT FROM 402.294 TO 0.402294 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 1464.1250 1348.4662 2798.9946 138.7600 -38.5587 -1358.4849 0.0000 3869.7020 0.0000 8223.0042 0.0000 8223.0042 8223.0042 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0143908 DU 0 97.0373 DUDX -402.294 -402.294 13842.9 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 1396.1447 1329.5052 2751.6940 135.6900 -38.5623 -1317.1160 0.0000 3869.0664 0.0000 8126.4220 0.0000 8126.4220 8126.4220 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143908 DU 0 0.455119 DUDX -402.294 -402.294 1034.37 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 1392.5924 1329.2300 2751.1696 135.7967 -38.5625 -1313.3561 0.0000 3869.0159 0.0000 8125.8859 0.0000 8125.8859 8125.8859 0.0000 LINE MINIMIZER BRACKET: DX 0.000402847 0.00103623 DU -0.0809927 0.536112 DUDX -402.294 0.136808 1034.37 LINE MINIMIZER REDUCING GRADIENT FROM 368.691 TO 0.368691 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 1375.6919 1350.3335 2791.8987 140.2815 -38.5376 -1269.6480 0.0000 3869.7630 0.0000 8219.7830 0.0000 8219.7830 8219.7830 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0144464 DU 0 93.897 DUDX -368.691 -368.691 13404.5 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 1388.4361 1329.9915 2750.9214 135.8012 -38.5601 -1309.3421 0.0000 3869.0901 0.0000 8126.3381 0.0000 8126.3381 8126.3381 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00144464 DU 0 0.45212 DUDX -368.691 -368.691 995.602 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 1391.4146 1329.4063 2751.0089 135.7882 -38.5618 -1312.2782 0.0000 3869.0359 0.0000 8125.8138 0.0000 8125.8138 8125.8138 0.0000 LINE MINIMIZER BRACKET: DX 0.000390685 0.00105395 DU -0.0720963 0.524217 DUDX -368.691 -0.33091 995.602 LINE MINIMIZER REDUCING GRADIENT FROM 339.319 TO 0.339319 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 1396.0447 1342.8235 2798.0801 137.2225 -38.5423 -1294.2342 0.0000 3869.8477 0.0000 8211.2420 0.0000 8211.2420 8211.2420 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0146748 DU 0 85.4281 DUDX -339.319 -339.319 11955.1 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 1389.8592 1329.6213 2751.5919 135.5228 -38.5600 -1310.9283 0.0000 3869.1167 0.0000 8126.2236 0.0000 8126.2236 8126.2236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146748 DU 0 0.409792 DUDX -339.319 -339.319 897.568 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 1390.9436 1329.4404 2751.0764 135.7064 -38.5613 -1311.9179 0.0000 3869.0581 0.0000 8125.7456 0.0000 8125.7456 8125.7456 0.0000 LINE MINIMIZER BRACKET: DX 0.000402499 0.00106499 DU -0.0682749 0.478067 DUDX -339.319 0.0785369 897.568 LINE MINIMIZER REDUCING GRADIENT FROM 352.762 TO 0.352762 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 1447.9505 1335.9189 2767.5977 138.8383 -38.5373 -1350.3606 0.0000 3869.9017 0.0000 8171.3092 0.0000 8171.3092 8171.3092 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0127989 DU 0 45.5636 DUDX -352.762 -352.762 7488.13 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 1395.4350 1329.2680 2750.7524 135.7861 -38.5591 -1316.0315 0.0000 3869.1420 0.0000 8125.7930 0.0000 8125.7930 8125.7930 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127989 DU 0 0.0474318 DUDX -352.762 -352.762 427.055 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 1392.9427 1329.3398 2750.8758 135.7360 -38.5603 -1313.7867 0.0000 3869.0960 0.0000 8125.6434 0.0000 8125.6434 8125.6434 0.0000 LINE MINIMIZER BRACKET: DX 0.000579109 0.000700784 DU -0.102166 0.149598 DUDX -352.762 -0.0531038 427.055 LINE MINIMIZER REDUCING GRADIENT FROM 529.364 TO 0.529364 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 1371.4318 1329.1930 2767.4365 135.0629 -38.5817 -1275.6286 0.0000 3869.9520 0.0000 8158.8658 0.0000 8158.8658 8158.8658 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00801994 DU 0 33.2224 DUDX -529.364 -529.364 8835.11 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 1390.0586 1328.6522 2751.0422 135.4937 -38.5626 -1310.2732 0.0000 3869.1812 0.0000 8125.5922 0.0000 8125.5922 8125.5922 0.0000 LINE MINIMIZER BRACKET: DX 0.000801994 0.00721795 DU -0.0512102 33.2736 DUDX -529.364 401.813 8835.11 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 1391.2831 1328.9306 2750.9298 135.5935 -38.5616 -1311.7970 0.0000 3869.1445 0.0000 8125.5227 0.0000 8125.5227 8125.5227 0.0000 LINE MINIMIZER BRACKET: DX 0.000455983 0.000346011 DU -0.120713 0.0695029 DUDX -529.364 -0.056154 401.813 LINE MINIMIZER REDUCING GRADIENT FROM 559.94 TO 0.55994 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 1402.5976 1336.6856 2765.9461 137.4895 -38.5930 -1315.5092 0.0000 3870.0037 0.0000 8158.6203 0.0000 8158.6203 8158.6203 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00718851 DU 0 33.0976 DUDX -559.94 -559.94 9774.72 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 1391.6928 1329.1242 2750.7443 135.5922 -38.5649 -1312.3275 0.0000 3869.2300 0.0000 8125.4910 0.0000 8125.4910 8125.4910 0.0000 LINE MINIMIZER BRACKET: DX 0.000718851 0.00646966 DU -0.0317022 33.1293 DUDX -559.94 471.789 9774.72 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 1391.4856 1329.0196 2750.7827 135.5875 -38.5634 -1312.0894 0.0000 3869.1909 0.0000 8125.4135 0.0000 8125.4135 8125.4135 0.0000 LINE MINIMIZER BRACKET: DX 0.000390151 0.0003287 DU -0.109232 0.0775302 DUDX -559.94 -0.0275424 471.789 LINE MINIMIZER REDUCING GRADIENT FROM 457.11 TO 0.45711 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 1433.9875 1337.1031 2767.0491 137.1748 -38.5619 -1345.8269 0.0000 3870.0596 0.0000 8160.9853 0.0000 8160.9853 8160.9853 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00829515 DU 0 35.5718 DUDX -457.11 -457.11 9023.27 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 1394.7536 1329.2934 2750.7636 135.5681 -38.5634 -1315.6639 0.0000 3869.2773 0.0000 8125.4287 0.0000 8125.4287 8125.4287 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000829515 DU 0 0.0152551 DUDX -457.11 -457.11 493.808 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 1393.0292 1329.1364 2750.7278 135.5732 -38.5634 -1313.8132 0.0000 3869.2324 0.0000 8125.3223 0.0000 8125.3223 8125.3223 0.0000 LINE MINIMIZER BRACKET: DX 0.000398716 0.000430799 DU -0.0911185 0.106374 DUDX -457.11 0.0461849 493.808 LINE MINIMIZER REDUCING GRADIENT FROM 420.576 TO 0.420576 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 1367.1479 1330.4181 2766.6417 136.0347 -38.5891 -1275.1909 0.0000 3870.1234 0.0000 8156.5858 0.0000 8156.5858 8156.5858 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00849201 DU 0 31.2635 DUDX -420.576 -420.576 7791.02 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 1389.6176 1328.7953 2750.9129 135.4682 -38.5662 -1310.2359 0.0000 3869.3212 0.0000 8125.3130 0.0000 8125.3130 8125.3130 0.0000 LINE MINIMIZER BRACKET: DX 0.000849201 0.00764281 DU -0.00929733 31.2728 DUDX -420.576 398.739 7791.02 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 1391.2549 1328.9483 2750.7837 135.5151 -38.5648 -1311.9844 0.0000 3869.2780 0.0000 8125.2307 0.0000 8125.2307 8125.2307 0.0000 LINE MINIMIZER BRACKET: DX 0.000435947 0.000413253 DU -0.0916831 0.0823858 DUDX -420.576 -0.011034 398.739 LINE MINIMIZER REDUCING GRADIENT FROM 445.501 TO 0.445501 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 1401.8108 1334.1029 2758.9482 135.4666 -38.5923 -1318.3012 0.0000 3870.2007 0.0000 8143.6357 0.0000 8143.6357 8143.6357 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00761069 DU 0 18.405 DUDX -445.501 -445.501 5281 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 1391.7694 1329.0912 2750.7497 135.4119 -38.5677 -1312.7147 0.0000 3869.3699 0.0000 8125.1097 0.0000 8125.1097 8125.1097 0.0000 LINE MINIMIZER BRACKET: DX 0.000761069 0.00684962 DU -0.120928 18.526 DUDX -445.501 127.667 5281 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 1391.6444 1329.0522 2750.7409 135.4330 -38.5671 -1312.5539 0.0000 3869.3494 0.0000 8125.0989 0.0000 8125.0989 8125.0989 0.0000 LINE MINIMIZER BRACKET: DX 0.000591535 0.000169534 DU -0.131754 0.0108263 DUDX -445.501 0.00807071 127.667 LINE MINIMIZER REDUCING GRADIENT FROM 611.247 TO 0.611247 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 1410.9459 1333.3743 2759.1613 136.8602 -38.5677 -1327.6029 0.0000 3870.2675 0.0000 8144.4387 0.0000 8144.4387 8144.4387 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0053571 DU 0 19.3398 DUDX -611.247 -611.247 7828.09 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 1393.0982 1329.1559 2750.5420 135.4744 -38.5673 -1314.1462 0.0000 3869.4409 0.0000 8124.9978 0.0000 8124.9978 8124.9978 0.0000 LINE MINIMIZER BRACKET: DX 0.00053571 0.00482139 DU -0.101076 19.4409 DUDX -611.247 233.831 7828.09 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 1392.6853 1329.1199 2750.5738 135.4607 -38.5673 -1313.7075 0.0000 3869.4156 0.0000 8124.9805 0.0000 8124.9805 8124.9805 0.0000 LINE MINIMIZER BRACKET: DX 0.00038747 0.000148241 DU -0.118407 0.0173312 DUDX -611.247 0.0225135 233.831 LINE MINIMIZER REDUCING GRADIENT FROM 572.721 TO 0.572721 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 1379.4247 1330.4824 2760.0105 136.4994 -38.5714 -1294.6076 0.0000 3870.3305 0.0000 8143.5685 0.0000 8143.5685 8143.5685 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00552674 DU 0 18.588 DUDX -572.721 -572.721 7309.54 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 1390.9528 1328.9799 2750.4697 135.4550 -38.5678 -1311.9152 0.0000 3869.5067 0.0000 8124.8810 0.0000 8124.8810 8124.8810 0.0000 LINE MINIMIZER BRACKET: DX 0.000552674 0.00497407 DU -0.0994651 18.6875 DUDX -572.721 212.866 7309.54 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 1391.4133 1329.0118 2750.4749 135.4541 -38.5677 -1312.4033 0.0000 3869.4820 0.0000 8124.8651 0.0000 8124.8651 8124.8651 0.0000 LINE MINIMIZER BRACKET: DX 0.000402936 0.000149738 DU -0.1154 0.0159352 DUDX -572.721 -0.0338885 212.866 LINE MINIMIZER REDUCING GRADIENT FROM 631.067 TO 0.631067 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 1393.9974 1332.0521 2755.2165 135.4907 -38.5667 -1312.5241 0.0000 3870.3844 0.0000 8136.0503 0.0000 8136.0503 8136.0503 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00487945 DU 0 11.1852 DUDX -631.067 -631.067 5228.67 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 1391.3247 1329.0858 2750.3652 135.3921 -38.5677 -1312.4807 0.0000 3869.5790 0.0000 8124.6984 0.0000 8124.6984 8124.6984 0.0000 LINE MINIMIZER BRACKET: DX 0.000526664 0.00435279 DU -0.166704 11.3519 DUDX -631.067 -1.90972 5228.67 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 1391.3181 1329.1934 2750.3878 135.3528 -38.5678 -1312.5328 0.0000 3869.6593 0.0000 8124.8108 0.0000 8124.8108 8124.8108 0.0000 LINE MINIMIZER BRACKET: DX 0.000526664 0.000435279 DU -0.166704 0.112426 DUDX -631.067 -1.90972 518.513 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 1391.3213 1329.0947 2750.3629 135.3876 -38.5678 -1312.4863 0.0000 3869.5870 0.0000 8124.6994 0.0000 8124.6994 8124.6994 0.0000 LINE MINIMIZER BRACKET: DX 0.000526664 4.35279e-05 DU -0.166704 0.00104636 DUDX -631.067 -1.90972 50.1134 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 1391.3243 1329.0867 2750.3649 135.3916 -38.5677 -1312.4812 0.0000 3869.5798 0.0000 8124.6984 0.0000 8124.6984 8124.6984 0.0000 LINE MINIMIZER BRACKET: DX 4.35279e-06 3.91751e-05 DU -2.26104e-06 0.00104862 DUDX -1.90972 3.29241 50.1134 LINE MINIMIZER REDUCING GRADIENT FROM 787.326 TO 0.787326 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 1404.3841 1331.9059 2755.8198 134.9016 -38.5592 -1323.8678 0.0000 3870.4813 0.0000 8135.0655 0.0000 8135.0655 8135.0655 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00381746 DU 0 10.3672 DUDX -787.326 -787.326 6228.29 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 1392.5139 1329.1819 2750.2906 135.2614 -38.5670 -1313.8324 0.0000 3869.6807 0.0000 8124.5293 0.0000 8124.5293 8124.5293 0.0000 LINE MINIMIZER BRACKET: DX 0.000428996 0.00338847 DU -0.169114 10.5363 DUDX -787.326 -1.17127 6228.29 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 1393.5030 1329.2967 2750.3550 135.1720 -38.5663 -1314.8867 0.0000 3869.7605 0.0000 8124.6341 0.0000 8124.6341 8124.6341 0.0000 LINE MINIMIZER BRACKET: DX 0.000428996 0.000338847 DU -0.169114 0.104827 DUDX -787.326 -1.17127 619.977 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 1392.6109 1329.1918 2750.2922 135.2519 -38.5669 -1313.9383 0.0000 3869.6887 0.0000 8124.5303 0.0000 8124.5303 8124.5303 0.0000 LINE MINIMIZER BRACKET: DX 0.000428996 3.38847e-05 DU -0.169114 0.00102463 DUDX -787.326 -1.17127 60.9338 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 1392.5236 1329.1829 2750.2907 135.2604 -38.5670 -1313.8430 0.0000 3869.6815 0.0000 8124.5293 0.0000 8124.5293 8124.5293 0.0000 LINE MINIMIZER BRACKET: DX 3.38847e-06 3.04962e-05 DU -3.1173e-06 0.00102775 DUDX -1.17127 5.03916 60.9338 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 1392.5195 1329.1825 2750.2907 135.2608 -38.5670 -1313.8385 0.0000 3869.6812 0.0000 8124.5293 0.0000 8124.5293 8124.5293 0.0000 LINE MINIMIZER BRACKET: DX 1.95579e-06 1.43268e-06 DU -3.4437e-06 3.26392e-07 DUDX -1.17127 2.41333 5.03916 LINE MINIMIZER REDUCING GRADIENT FROM 796.173 TO 0.796173 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 1382.9104 1330.3015 2754.0355 135.4639 -38.5727 -1299.8066 0.0000 3870.6031 0.0000 8134.9352 0.0000 8134.9352 8134.9352 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00372165 DU 0 10.4059 DUDX -796.173 -796.173 6412.29 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 1391.1594 1329.1098 2750.0375 135.2151 -38.5678 -1312.3728 0.0000 3869.7830 0.0000 8124.3643 0.0000 8124.3643 8124.3643 0.0000 LINE MINIMIZER BRACKET: DX 0.000412428 0.00330922 DU -0.164978 10.5709 DUDX -796.173 -3.68157 6412.29 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 1390.1211 1329.0869 2749.9543 135.1906 -38.5684 -1311.1808 0.0000 3869.8647 0.0000 8124.4684 0.0000 8124.4684 8124.4684 0.0000 LINE MINIMIZER BRACKET: DX 0.000412428 0.000330922 DU -0.164978 0.104127 DUDX -796.173 -3.68157 633.082 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 1391.0535 1329.1061 2750.0244 135.2121 -38.5678 -1312.2542 0.0000 3869.7911 0.0000 8124.3652 0.0000 8124.3652 8124.3652 0.0000 LINE MINIMIZER BRACKET: DX 0.000412428 3.30922e-05 DU -0.164978 0.000930082 DUDX -796.173 -3.68157 59.9584 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 1391.1488 1329.1095 2750.0361 135.2148 -38.5678 -1312.3609 0.0000 3869.7838 0.0000 8124.3643 0.0000 8124.3643 8124.3643 0.0000 LINE MINIMIZER BRACKET: DX 0.000412428 3.30922e-06 DU -0.164978 3.06428e-06 DUDX -796.173 -3.68157 2.68208 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 1391.1552 1329.1097 2750.0369 135.2149 -38.5678 -1312.3680 0.0000 3869.7833 0.0000 8124.3643 0.0000 8124.3643 8124.3643 0.0000 LINE MINIMIZER BRACKET: DX 1.32208e-06 1.98714e-06 DU -3.5362e-06 6.60048e-06 DUDX -3.68157 -1.13921 2.68208 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 1391.1544 1329.1097 2750.0368 135.2149 -38.5678 -1312.3671 0.0000 3869.7834 0.0000 8124.3643 0.0000 8124.3643 8124.3643 0.0000 LINE MINIMIZER BRACKET: DX 2.5374e-07 1.7334e-06 DU -6.04234e-06 1.26428e-05 DUDX -1.13921 -0.651268 2.68208 LINE MINIMIZER REDUCING GRADIENT FROM 882.416 TO 0.882416 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 1395.3020 1328.4202 2754.1687 136.0888 -38.5555 -1312.3557 0.0000 3870.7416 0.0000 8133.8101 0.0000 8133.8101 8133.8101 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00332602 DU 0 9.44578 DUDX -882.416 -882.416 6571.74 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 1391.3354 1328.8306 2749.8591 135.2504 -38.5665 -1312.4153 0.0000 3869.8965 0.0000 8124.1901 0.0000 8124.1901 8124.1901 0.0000 LINE MINIMIZER BRACKET: DX 0.000394228 0.00293179 DU -0.174152 9.61993 DUDX -882.416 -1.10922 6571.74 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 1391.5237 1328.6573 2749.8436 135.2886 -38.5656 -1312.4426 0.0000 3869.9808 0.0000 8124.2859 0.0000 8124.2859 8124.2859 0.0000 LINE MINIMIZER BRACKET: DX 0.000394228 0.000293179 DU -0.174152 0.0957595 DUDX -882.416 -1.10922 654.376 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 1391.3522 1328.8119 2749.8531 135.2537 -38.5664 -1312.4184 0.0000 3869.9050 0.0000 8124.1911 0.0000 8124.1911 8124.1911 0.0000 LINE MINIMIZER BRACKET: DX 0.000394228 2.93179e-05 DU -0.174152 0.000932556 DUDX -882.416 -1.10922 64.4341 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 1391.3370 1328.8287 2749.8585 135.2507 -38.5665 -1312.4156 0.0000 3869.8974 0.0000 8124.1901 0.0000 8124.1901 8124.1901 0.0000 LINE MINIMIZER BRACKET: DX 2.93179e-06 2.63861e-05 DU -2.15389e-06 0.00093471 DUDX -1.10922 5.44507 64.4341 LINE MINIMIZER REDUCING GRADIENT FROM 815.89 TO 0.81589 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 1406.6696 1329.5195 2755.7799 135.0970 -38.5679 -1324.1928 0.0000 3870.8895 0.0000 8135.1947 0.0000 8135.1947 8135.1947 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00352621 DU 0 11.0046 DUDX -815.89 -815.89 7074.54 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 1392.6253 1328.7268 2749.8005 135.1717 -38.5668 -1313.7166 0.0000 3869.9998 0.0000 8124.0406 0.0000 8124.0406 8124.0406 0.0000 LINE MINIMIZER BRACKET: DX 0.000365408 0.0031608 DU -0.149484 11.1541 DUDX -815.89 -2.22083 7074.54 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 1393.7951 1328.6709 2749.8755 135.1151 -38.5671 -1314.8267 0.0000 3870.0885 0.0000 8124.1512 0.0000 8124.1512 8124.1512 0.0000 LINE MINIMIZER BRACKET: DX 0.000365408 0.00031608 DU -0.149484 0.1106 DUDX -815.89 -2.22083 702.056 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 1392.7399 1328.7199 2749.8028 135.1655 -38.5669 -1313.8282 0.0000 3870.0087 0.0000 8124.0417 0.0000 8124.0417 8124.0417 0.0000 LINE MINIMIZER BRACKET: DX 0.000365408 3.1608e-05 DU -0.149484 0.00104431 DUDX -815.89 -2.22083 68.1863 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 1392.6367 1328.7261 2749.8007 135.1710 -38.5668 -1313.7277 0.0000 3870.0007 0.0000 8124.0407 0.0000 8124.0407 8124.0407 0.0000 LINE MINIMIZER BRACKET: DX 0.000365408 3.1608e-06 DU -0.149484 1.08553e-05 DUDX -815.89 -2.22083 4.81969 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 1392.6275 1328.7267 2749.8006 135.1715 -38.5668 -1313.7188 0.0000 3870.0000 0.0000 8124.0406 0.0000 8124.0406 8124.0406 0.0000 LINE MINIMIZER BRACKET: DX 6.20635e-07 2.54017e-06 DU -1.57365e-06 1.24289e-05 DUDX -2.22083 -0.8384 4.81969 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 1392.6284 1328.7266 2749.8006 135.1715 -38.5668 -1313.7197 0.0000 3870.0001 0.0000 8124.0406 0.0000 8124.0406 8124.0406 0.0000 LINE MINIMIZER BRACKET: DX 6.20635e-07 2.54017e-07 DU -1.57365e-06 3.34826e-06 DUDX -2.22083 -0.8384 -0.272593 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 1392.6275 1328.7267 2749.8006 135.1715 -38.5668 -1313.7188 0.0000 3870.0000 0.0000 8124.0406 0.0000 8124.0406 8124.0406 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 753.906 TO 0.753906 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 1384.9947 1328.7911 2755.4867 134.4766 -38.5711 -1301.8982 0.0000 3871.0248 0.0000 8134.3047 0.0000 8134.3047 8134.3047 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00379614 DU 0 10.264 DUDX -753.906 -753.906 6178.94 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 1391.4947 1328.5500 2749.7627 135.0293 -38.5675 -1312.4964 0.0000 3870.1113 0.0000 8123.8841 0.0000 8123.8841 8123.8841 0.0000 LINE MINIMIZER BRACKET: DX 0.000413847 0.00338229 DU -0.15654 10.4206 DUDX -753.906 -2.52331 6178.94 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 1390.6228 1328.4388 2749.8514 134.9251 -38.5680 -1311.4854 0.0000 3870.2024 0.0000 8123.9872 0.0000 8123.9872 8123.9872 0.0000 LINE MINIMIZER BRACKET: DX 0.000413847 0.000338229 DU -0.15654 0.103087 DUDX -753.906 -2.52331 612.119 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 1391.4053 1328.5375 2749.7668 135.0184 -38.5675 -1312.3958 0.0000 3870.1204 0.0000 8123.8850 0.0000 8123.8850 8123.8850 0.0000 LINE MINIMIZER BRACKET: DX 0.000413847 3.38229e-05 DU -0.15654 0.000947665 DUDX -753.906 -2.52331 58.917 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 1391.4857 1328.5487 2749.7631 135.0282 -38.5675 -1312.4864 0.0000 3870.1122 0.0000 8123.8841 0.0000 8123.8841 8123.8841 0.0000 LINE MINIMIZER BRACKET: DX 0.000413847 3.38229e-06 DU -0.15654 5.23277e-06 DUDX -753.906 -2.52331 3.62049 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 1391.4919 1328.5496 2749.7628 135.0290 -38.5675 -1312.4933 0.0000 3870.1116 0.0000 8123.8841 0.0000 8123.8841 8123.8841 0.0000 LINE MINIMIZER BRACKET: DX 1.04837e-06 2.33393e-06 DU -6.63826e-06 1.1871e-05 DUDX -2.52331 -0.619002 3.62049 LINE MINIMIZER REDUCING GRADIENT FROM 814.897 TO 0.814897 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 1392.8694 1328.8045 2751.7261 135.1878 -38.5621 -1310.3503 0.0000 3871.1627 0.0000 8130.8382 0.0000 8130.8382 8130.8382 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00347784 DU 0 6.95407 DUDX -814.897 -814.897 4835.45 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 1391.3782 1328.3592 2749.4986 134.9933 -38.5669 -1312.2478 0.0000 3870.2633 0.0000 8123.6779 0.0000 8123.6779 8123.6779 0.0000 LINE MINIMIZER BRACKET: DX 0.000503492 0.00297435 DU -0.2062 7.16027 DUDX -814.897 -3.93319 4835.45 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 1391.3602 1328.2827 2749.4296 134.9816 -38.5666 -1312.0924 0.0000 3870.3530 0.0000 8123.7481 0.0000 8123.7481 8123.7481 0.0000 LINE MINIMIZER BRACKET: DX 0.000503492 0.000297435 DU -0.2062 0.0701839 DUDX -814.897 -3.93319 475.941 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 1391.3748 1328.3503 2749.4888 134.9918 -38.5669 -1312.2326 0.0000 3870.2722 0.0000 8123.6785 0.0000 8123.6785 8123.6785 0.0000 LINE MINIMIZER BRACKET: DX 0.000503492 2.97435e-05 DU -0.2062 0.000601576 DUDX -814.897 -3.93319 44.0254 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 1391.3779 1328.3583 2749.4976 134.9932 -38.5669 -1312.2462 0.0000 3870.2642 0.0000 8123.6779 0.0000 8123.6779 8123.6779 0.0000 LINE MINIMIZER BRACKET: DX 2.97435e-06 2.67692e-05 DU -2.61249e-06 0.000604188 DUDX -3.93319 0.862392 44.0254 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 1391.3780 1328.3585 2749.4978 134.9932 -38.5669 -1312.2466 0.0000 3870.2639 0.0000 8123.6779 0.0000 8123.6779 8123.6779 0.0000 LINE MINIMIZER BRACKET: DX 2.23758e-06 7.36777e-07 DU -5.25069e-06 2.6382e-06 DUDX -3.93319 -0.325527 0.862392 LINE MINIMIZER REDUCING GRADIENT FROM 825.74 TO 0.82574 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 1407.4857 1328.7995 2752.9988 134.6181 -38.5859 -1325.5206 0.0000 3871.3374 0.0000 8131.1330 0.0000 8131.1330 8131.1330 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00340887 DU 0 7.45512 DUDX -825.74 -825.74 5212.89 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 1393.2656 1328.2069 2749.4687 134.8833 -38.5698 -1314.1807 0.0000 3870.4106 0.0000 8123.4845 0.0000 8123.4845 8123.4845 0.0000 LINE MINIMIZER BRACKET: DX 0.00046716 0.00294171 DU -0.193345 7.64847 DUDX -825.74 -1.97412 5212.89 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 1394.5059 1328.1459 2749.5333 134.8236 -38.5716 -1315.3798 0.0000 3870.5030 0.0000 8123.5603 0.0000 8123.5603 8123.5603 0.0000 LINE MINIMIZER BRACKET: DX 0.00046716 0.000294171 DU -0.193345 0.0757573 DUDX -825.74 -1.97412 517.06 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 1393.3879 1328.1996 2749.4722 134.8770 -38.5700 -1314.3013 0.0000 3870.4198 0.0000 8123.4852 0.0000 8123.4852 8123.4852 0.0000 LINE MINIMIZER BRACKET: DX 0.00046716 2.94171e-05 DU -0.193345 0.000696157 DUDX -825.74 -1.97412 49.9165 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 1393.2778 1328.2062 2749.4690 134.8826 -38.5698 -1314.1928 0.0000 3870.4115 0.0000 8123.4845 0.0000 8123.4845 8123.4845 0.0000 LINE MINIMIZER BRACKET: DX 0.00046716 2.94171e-06 DU -0.193345 6.06845e-06 DUDX -825.74 -1.97412 3.21483 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 1393.2686 1328.2068 2749.4687 134.8831 -38.5698 -1314.1837 0.0000 3870.4108 0.0000 8123.4845 0.0000 8123.4845 8123.4845 0.0000 LINE MINIMIZER BRACKET: DX 7.19255e-07 2.22246e-06 DU -1.73006e-06 7.79851e-06 DUDX -1.97412 -0.70541 3.21483 LINE MINIMIZER REDUCING GRADIENT FROM 761.324 TO 0.761324 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 1377.4206 1327.1683 2753.1820 135.4701 -38.5867 -1293.1279 0.0000 3871.5049 0.0000 8133.0314 0.0000 8133.0314 8133.0314 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00368659 DU 0 9.54683 DUDX -761.324 -761.324 5952.62 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 1391.1234 1327.8913 2749.3583 134.8896 -38.5719 -1311.9005 0.0000 3870.5347 0.0000 8123.3248 0.0000 8123.3248 8123.3248 0.0000 LINE MINIMIZER BRACKET: DX 0.000418792 0.0032678 DU -0.159741 9.70657 DUDX -761.324 -1.50963 5952.62 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 1389.5105 1327.6802 2749.3670 134.9054 -38.5735 -1310.0998 0.0000 3870.6314 0.0000 8123.4212 0.0000 8123.4212 8123.4212 0.0000 LINE MINIMIZER BRACKET: DX 0.000418792 0.00032678 DU -0.159741 0.0964057 DUDX -761.324 -1.50963 591.596 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 1390.9597 1327.8688 2749.3554 134.8908 -38.5721 -1311.7212 0.0000 3870.5443 0.0000 8123.3257 0.0000 8123.3257 8123.3257 0.0000 LINE MINIMIZER BRACKET: DX 0.000418792 3.2678e-05 DU -0.159741 0.000915274 DUDX -761.324 -1.50963 57.7902 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 1391.1070 1327.8890 2749.3580 134.8897 -38.5719 -1311.8826 0.0000 3870.5356 0.0000 8123.3248 0.0000 8123.3248 8123.3248 0.0000 LINE MINIMIZER BRACKET: DX 3.2678e-06 2.94102e-05 DU -8.09932e-06 0.000923373 DUDX -1.50963 4.42025 57.7902 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 1391.1122 1327.8898 2749.3581 134.8897 -38.5719 -1311.8883 0.0000 3870.5353 0.0000 8123.3248 0.0000 8123.3248 8123.3248 0.0000 LINE MINIMIZER BRACKET: DX 1.04689e-06 2.94102e-05 DU -1.45883e-06 0.000923373 DUDX 2.52052 4.42025 57.7902 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 1391.1070 1327.8890 2749.3580 134.8897 -38.5719 -1311.8826 0.0000 3870.5356 0.0000 8123.3248 0.0000 8123.3248 8123.3248 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 653.157 TO 0.653157 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 1406.3713 1330.5427 2754.6298 135.0817 -38.5897 -1325.2766 0.0000 3871.6535 0.0000 8134.4126 0.0000 8134.4126 8134.4126 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00426788 DU 0 11.0878 DUDX -653.157 -653.157 5850.05 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 1392.3415 1327.9669 2749.2604 134.8438 -38.5739 -1313.3014 0.0000 3870.6475 0.0000 8123.1849 0.0000 8123.1849 8123.1849 0.0000 LINE MINIMIZER BRACKET: DX 0.000428712 0.00383917 DU -0.139934 11.2278 DUDX -653.157 0.227695 5850.05 LINE MINIMIZER REDUCING GRADIENT FROM 715.896 TO 0.715896 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 1399.1964 1331.0616 2756.0064 136.0481 -38.6154 -1320.3656 0.0000 3871.7847 0.0000 8135.1163 0.0000 8135.1163 8135.1163 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0039274 DU 0 11.9314 DUDX -715.896 -715.896 6785.72 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 1392.7048 1328.0550 2749.2918 134.8956 -38.5782 -1314.0783 0.0000 3870.7609 0.0000 8123.0514 0.0000 8123.0514 8123.0514 0.0000 LINE MINIMIZER BRACKET: DX 0.00039274 0.00353466 DU -0.133415 12.0649 DUDX -715.896 36.3531 6785.72 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 1392.6653 1328.0440 2749.2822 134.8897 -38.5778 -1314.0014 0.0000 3870.7495 0.0000 8123.0515 0.0000 8123.0515 8123.0515 0.0000 LINE MINIMIZER BRACKET: DX 3.9274e-05 0.00353466 DU -3.97988e-05 12.0649 DUDX -38.839 36.3531 6785.72 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 1392.6855 1328.0496 2749.2869 134.8927 -38.5780 -1314.0409 0.0000 3870.7553 0.0000 8123.0511 0.0000 8123.0511 8123.0511 0.0000 LINE MINIMIZER BRACKET: DX 2.01695e-05 1.91044e-05 DU -0.000395877 0.000356079 DUDX -38.839 -0.222534 36.3531 LINE MINIMIZER REDUCING GRADIENT FROM 592.068 TO 0.592068 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 1370.6154 1331.1540 2756.1835 135.0082 -38.6267 -1288.2136 0.0000 3871.9229 0.0000 8138.0436 0.0000 8138.0436 8138.0436 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00478865 DU 0 14.9925 DUDX -592.068 -592.068 6855.89 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 1390.0714 1328.0947 2749.2422 134.8265 -38.5831 -1311.5776 0.0000 3870.8717 0.0000 8122.9458 0.0000 8122.9458 8122.9458 0.0000 LINE MINIMIZER BRACKET: DX 0.000478865 0.00430979 DU -0.105257 15.0977 DUDX -592.068 152.425 6855.89 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 1390.5993 1328.0807 2749.2381 134.8387 -38.5821 -1312.0841 0.0000 3870.8478 0.0000 8122.9384 0.0000 8122.9384 8122.9384 0.0000 LINE MINIMIZER BRACKET: DX 0.00038082 9.80458e-05 DU -0.112728 0.00747154 DUDX -592.068 -0.00405893 152.425 LINE MINIMIZER REDUCING GRADIENT FROM 456.19 TO 0.45619 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 1417.7671 1331.3866 2757.3394 136.0327 -38.5912 -1335.1136 0.0000 3872.0451 0.0000 8140.8661 0.0000 8140.8661 8140.8661 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00630577 DU 0 17.9277 DUDX -456.19 -456.19 6138.15 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 1392.8271 1328.1166 2749.1842 134.8603 -38.5832 -1314.5131 0.0000 3870.9671 0.0000 8122.8591 0.0000 8122.8591 8122.8591 0.0000 LINE MINIMIZER BRACKET: DX 0.000630577 0.00567519 DU -0.079251 18.007 DUDX -456.19 204.746 6138.15 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 1392.1252 1328.0984 2749.1804 134.8513 -38.5828 -1313.7636 0.0000 3870.9301 0.0000 8122.8391 0.0000 8122.8391 8122.8391 0.0000 LINE MINIMIZER BRACKET: DX 0.000435211 0.000195366 DU -0.0992772 0.0200262 DUDX -456.19 0.0306461 204.746 LINE MINIMIZER REDUCING GRADIENT FROM 433.488 TO 0.433488 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 1396.7687 1331.1796 2758.8787 134.3975 -38.5968 -1312.8291 0.0000 3872.1669 0.0000 8141.9654 0.0000 8141.9654 8141.9654 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00677689 DU 0 19.1263 DUDX -433.488 -433.488 6076.26 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 1392.0497 1328.0508 2749.2500 134.7041 -38.5844 -1313.7573 0.0000 3871.0533 0.0000 8122.7662 0.0000 8122.7662 8122.7662 0.0000 LINE MINIMIZER BRACKET: DX 0.000677689 0.0060992 DU -0.0728801 19.1992 DUDX -433.488 218.296 6076.26 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 1392.0616 1328.0579 2749.2044 134.7509 -38.5839 -1313.7616 0.0000 3871.0120 0.0000 8122.7414 0.0000 8122.7414 8122.7414 0.0000 LINE MINIMIZER BRACKET: DX 0.00045068 0.00022701 DU -0.0976643 0.0247841 DUDX -433.488 0.00317339 218.296 LINE MINIMIZER REDUCING GRADIENT FROM 390.425 TO 0.390425 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 1369.2853 1331.4055 2757.7116 136.7867 -38.5836 -1283.7637 0.0000 3872.3117 0.0000 8145.1534 0.0000 8145.1534 8145.1534 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00775931 DU 0 22.412 DUDX -390.425 -390.425 6175.04 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 1389.1779 1327.9969 2749.0319 134.8362 -38.5841 -1310.9079 0.0000 3871.1415 0.0000 8122.6924 0.0000 8122.6924 8122.6924 0.0000 LINE MINIMIZER BRACKET: DX 0.000775931 0.00698338 DU -0.0490093 22.461 DUDX -390.425 264.163 6175.04 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 1390.3253 1328.0109 2749.0742 134.7986 -38.5840 -1312.0633 0.0000 3871.0892 0.0000 8122.6511 0.0000 8122.6511 8122.6511 0.0000 LINE MINIMIZER BRACKET: DX 0.000462829 0.000313102 DU -0.0903591 0.0413499 DUDX -390.425 -0.0171659 264.163 LINE MINIMIZER REDUCING GRADIENT FROM 380.089 TO 0.380089 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 1435.4186 1332.8789 2763.9286 134.7704 -38.5669 -1350.0143 0.0000 3872.4733 0.0000 8150.8885 0.0000 8150.8885 8150.8885 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00828691 DU 0 28.2375 DUDX -380.089 -380.089 7175.46 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 1394.0981 1328.0190 2749.3279 134.6653 -38.5825 -1316.1032 0.0000 3871.2270 0.0000 8122.6516 0.0000 8122.6516 8122.6516 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000828691 DU 0 0.000532609 DUDX -380.089 -380.089 381.183 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 1392.1881 1328.0017 2749.1663 134.7285 -38.5832 -1314.0868 0.0000 3871.1580 0.0000 8122.5725 0.0000 8122.5725 8122.5725 0.0000 LINE MINIMIZER BRACKET: DX 0.000413646 0.000415045 DU -0.0785941 0.0791267 DUDX -380.089 0.090489 381.183 LINE MINIMIZER REDUCING GRADIENT FROM 371.66 TO 0.37166 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 1388.5456 1333.5599 2760.6355 137.2735 -38.5278 -1301.8565 0.0000 3872.6169 0.0000 8152.2469 0.0000 8152.2469 8152.2469 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00874573 DU 0 29.6744 DUDX -371.66 -371.66 7161.4 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 1391.0737 1328.0123 2748.9244 134.8242 -38.5779 -1312.9835 0.0000 3871.3032 0.0000 8122.5763 0.0000 8122.5763 8122.5763 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000874573 DU 0 0.00380752 DUDX -371.66 -371.66 380.428 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 1391.6165 1327.9918 2749.0083 134.7714 -38.5806 -1313.5449 0.0000 3871.2297 0.0000 8122.4921 0.0000 8122.4921 8122.4921 0.0000 LINE MINIMIZER BRACKET: DX 0.000432223 0.000442349 DU -0.0803299 0.0841375 DUDX -371.66 -0.0263396 380.428 LINE MINIMIZER REDUCING GRADIENT FROM 331.383 TO 0.331383 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 1367.4379 1331.1645 2770.8038 133.9762 -38.5644 -1279.5764 0.0000 3872.6544 0.0000 8157.8960 0.0000 8157.8960 8157.8960 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00929642 DU 0 35.4039 DUDX -331.383 -331.383 7908.98 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 1388.4153 1327.7492 2749.4375 134.5210 -38.5792 -1310.3430 0.0000 3871.3715 0.0000 8122.5723 0.0000 8122.5723 8122.5723 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000929642 DU 0 0.0801641 DUDX -331.383 -331.383 503.436 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 1390.3256 1327.8807 2749.1310 134.6675 -38.5801 -1312.2796 0.0000 3871.2859 0.0000 8122.4311 0.0000 8122.4311 8122.4311 0.0000 LINE MINIMIZER BRACKET: DX 0.000368842 0.0005608 DU -0.0610733 0.141237 DUDX -331.383 0.128869 503.436 LINE MINIMIZER REDUCING GRADIENT FROM 332.134 TO 0.332134 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 1425.1838 1336.7369 2762.2780 135.6671 -38.5791 -1339.9491 0.0000 3872.6803 0.0000 8154.0179 0.0000 8154.0179 8154.0179 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00884495 DU 0 31.5869 DUDX -332.134 -332.134 7479.29 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 1393.0038 1328.2128 2749.0386 134.6106 -38.5801 -1315.2285 0.0000 3871.4247 0.0000 8122.4820 0.0000 8122.4820 8122.4820 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000884495 DU 0 0.0509184 DUDX -332.134 -332.134 447.374 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 1391.4450 1328.0072 2749.0536 134.6390 -38.5801 -1313.5413 0.0000 3871.3451 0.0000 8122.3685 0.0000 8122.3685 8122.3685 0.0000 LINE MINIMIZER BRACKET: DX 0.000376917 0.000507578 DU -0.0626036 0.113522 DUDX -332.134 -0.021351 447.374 LINE MINIMIZER REDUCING GRADIENT FROM 261.321 TO 0.261321 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 1403.9688 1333.6973 2762.1366 136.3326 -38.5504 -1319.2484 0.0000 3872.7118 0.0000 8151.0484 0.0000 8151.0484 8151.0484 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0106343 DU 0 28.6799 DUDX -261.321 -261.321 5660.46 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 1391.9491 1328.0800 2749.0234 134.6474 -38.5772 -1314.1992 0.0000 3871.4811 0.0000 8122.4046 0.0000 8122.4046 8122.4046 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106343 DU 0 0.0361836 DUDX -261.321 -261.321 329.421 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 1391.6476 1328.0258 2749.0036 134.6383 -38.5788 -1313.8347 0.0000 3871.4052 0.0000 8122.3070 0.0000 8122.3070 8122.3070 0.0000 LINE MINIMIZER BRACKET: DX 0.000470458 0.000592971 DU -0.0614782 0.0976619 DUDX -261.321 -0.0170327 329.421 LINE MINIMIZER REDUCING GRADIENT FROM 265.516 TO 0.265516 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 1366.3548 1331.7271 2758.4216 136.6804 -38.5492 -1279.1932 0.0000 3872.7485 0.0000 8148.1900 0.0000 8148.1900 8148.1900 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00991876 DU 0 25.883 DUDX -265.516 -265.516 5498.3 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 1388.4303 1327.9686 2748.8156 134.7219 -38.5760 -1310.5718 0.0000 3871.5390 0.0000 8122.3276 0.0000 8122.3276 8122.3276 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000991876 DU 0 0.0206113 DUDX -265.516 -265.516 307.189 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 1390.1367 1327.9875 2748.8853 134.6737 -38.5775 -1312.3271 0.0000 3871.4672 0.0000 8122.2459 0.0000 8122.2459 8122.2459 0.0000 LINE MINIMIZER BRACKET: DX 0.000459942 0.000531935 DU -0.0610835 0.0816948 DUDX -265.516 -0.0461027 307.189 LINE MINIMIZER REDUCING GRADIENT FROM 297.107 TO 0.297107 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 1422.1969 1330.0109 2762.6986 135.9652 -38.5519 -1338.4759 0.0000 3872.7830 0.0000 8146.6268 0.0000 8146.6268 8146.6268 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00847328 DU 0 24.3809 DUDX -297.107 -297.107 6047.66 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 1392.7336 1327.7827 2749.1038 134.6807 -38.5751 -1315.0606 0.0000 3871.5983 0.0000 8122.2635 0.0000 8122.2635 8122.2635 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000847328 DU 0 0.0175713 DUDX -297.107 -297.107 338.508 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 1391.3336 1327.8805 2748.9552 134.6736 -38.5764 -1313.6080 0.0000 3871.5285 0.0000 8122.1871 0.0000 8122.1871 8122.1871 0.0000 LINE MINIMIZER BRACKET: DX 0.000396022 0.000451305 DU -0.0588242 0.0763955 DUDX -297.107 0.000535424 338.508 LINE MINIMIZER REDUCING GRADIENT FROM 276.881 TO 0.276881 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 1403.6178 1330.3070 2760.9097 135.7878 -38.5811 -1319.8901 0.0000 3872.7985 0.0000 8144.9496 0.0000 8144.9496 8144.9496 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00868452 DU 0 22.7626 DUDX -276.881 -276.881 5525.38 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 1392.0425 1327.7422 2748.9952 134.6736 -38.5769 -1314.3336 0.0000 3871.6549 0.0000 8122.1978 0.0000 8122.1978 8122.1978 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000868452 DU 0 0.0107193 DUDX -276.881 -276.881 301.639 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 1391.6585 1327.8037 2748.9424 134.6705 -38.5766 -1313.9580 0.0000 3871.5890 0.0000 8122.1295 0.0000 8122.1295 8122.1295 0.0000 LINE MINIMIZER BRACKET: DX 0.000415695 0.000452757 DU -0.0575523 0.0682716 DUDX -276.881 -0.00856971 301.639 LINE MINIMIZER REDUCING GRADIENT FROM 319.33 TO 0.31933 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 1372.0123 1329.7846 2758.1308 137.1669 -38.5742 -1289.5826 0.0000 3872.8243 0.0000 8141.7622 0.0000 8141.7622 8141.7622 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00724582 DU 0 19.6327 DUDX -319.33 -319.33 5736.49 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 1389.2596 1327.6694 2748.8628 134.8228 -38.5765 -1311.6323 0.0000 3871.7119 0.0000 8122.1177 0.0000 8122.1177 8122.1177 0.0000 LINE MINIMIZER BRACKET: DX 0.000724582 0.00652123 DU -0.0118473 19.6445 DUDX -319.33 286.661 5736.49 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 1390.3823 1327.7238 2748.8727 134.7481 -38.5766 -1312.7355 0.0000 3871.6538 0.0000 8122.0686 0.0000 8122.0686 8122.0686 0.0000 LINE MINIMIZER BRACKET: DX 0.00038184 0.000342742 DU -0.0609675 0.0491202 DUDX -319.33 0.0285609 286.661 LINE MINIMIZER REDUCING GRADIENT FROM 315.93 TO 0.31593 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 1404.1000 1331.7862 2754.1595 135.9539 -38.5594 -1324.9072 0.0000 3872.8581 0.0000 8135.3911 0.0000 8135.3911 8135.3911 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00704971 DU 0 13.3225 DUDX -315.93 -315.93 4100.72 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 1391.3530 1327.8385 2748.8434 134.7963 -38.5750 -1314.0288 0.0000 3871.7737 0.0000 8122.0010 0.0000 8122.0010 8122.0010 0.0000 LINE MINIMIZER BRACKET: DX 0.000704971 0.00634474 DU -0.0675127 13.39 DUDX -315.93 124.428 4100.72 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 1391.0697 1327.7995 2748.8392 134.7810 -38.5754 -1313.6651 0.0000 3871.7398 0.0000 8121.9886 0.0000 8121.9886 8121.9886 0.0000 LINE MINIMIZER BRACKET: DX 0.000505788 0.000199183 DU -0.0799106 0.0123979 DUDX -315.93 -0.0153404 124.428 LINE MINIMIZER REDUCING GRADIENT FROM 313.794 TO 0.313794 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 1398.7531 1329.4353 2758.5116 135.2709 -38.5435 -1317.2907 0.0000 3872.9361 0.0000 8139.0727 0.0000 8139.0727 8139.0727 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00684654 DU 0 17.084 DUDX -313.794 -313.794 5311.74 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 1391.5024 1327.7033 2748.8523 134.7447 -38.5723 -1314.1235 0.0000 3871.8589 0.0000 8121.9656 0.0000 8121.9656 8121.9656 0.0000 LINE MINIMIZER BRACKET: DX 0.000684654 0.00616188 DU -0.023001 17.107 DUDX -313.794 246.674 5311.74 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 1391.3028 1327.7385 2748.8205 134.7583 -38.5737 -1313.9244 0.0000 3871.8065 0.0000 8121.9285 0.0000 8121.9285 8121.9285 0.0000 LINE MINIMIZER BRACKET: DX 0.000383361 0.000301293 DU -0.0601462 0.0371451 DUDX -313.794 -0.0275557 246.674 LINE MINIMIZER REDUCING GRADIENT FROM 365.017 TO 0.365017 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 1386.2340 1327.8222 2755.3788 135.7096 -38.5530 -1305.0385 0.0000 3873.0055 0.0000 8134.5586 0.0000 8134.5586 8134.5586 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00571615 DU 0 12.6301 DUDX -365.017 -365.017 4783.28 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 1390.4419 1327.5028 2748.8627 134.7859 -38.5717 -1313.0805 0.0000 3871.9259 0.0000 8121.8671 0.0000 8121.8671 8121.8671 0.0000 LINE MINIMIZER BRACKET: DX 0.000571615 0.00514453 DU -0.0614162 12.6915 DUDX -365.017 150.114 4783.28 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 1390.6847 1327.5659 2748.8363 134.7763 -38.5723 -1313.3274 0.0000 3871.8911 0.0000 8121.8546 0.0000 8121.8546 8121.8546 0.0000 LINE MINIMIZER BRACKET: DX 0.000405036 0.000166579 DU -0.0739111 0.012495 DUDX -365.017 0.00613722 150.114 LINE MINIMIZER REDUCING GRADIENT FROM 339.278 TO 0.339278 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 1399.8812 1329.4600 2753.1256 135.6855 -38.5627 -1319.3716 0.0000 3873.1059 0.0000 8133.3238 0.0000 8133.3238 8133.3238 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00596958 DU 0 11.4692 DUDX -339.278 -339.278 4177.73 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 1391.2893 1327.5615 2748.7239 134.8045 -38.5714 -1314.0327 0.0000 3872.0120 0.0000 8121.7872 0.0000 8121.7872 8121.7872 0.0000 LINE MINIMIZER BRACKET: DX 0.000596958 0.00537262 DU -0.0673425 11.5366 DUDX -339.278 113.615 4177.73 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 1391.1310 1327.5586 2748.7408 134.7961 -38.5716 -1313.8579 0.0000 3871.9817 0.0000 8121.7787 0.0000 8121.7787 8121.7787 0.0000 LINE MINIMIZER BRACKET: DX 0.000447188 0.00014977 DU -0.0758482 0.00850578 DUDX -339.278 0.0175451 113.615 LINE MINIMIZER REDUCING GRADIENT FROM 322.114 TO 0.322114 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 1394.8116 1326.3277 2752.4208 134.9826 -38.5731 -1312.9867 0.0000 3873.2033 0.0000 8130.1862 0.0000 8130.1862 8130.1862 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00610705 DU 0 8.40744 DUDX -322.114 -322.114 3077.29 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 1391.1557 1327.2712 2748.7911 134.7719 -38.5719 -1313.8357 0.0000 3872.1034 0.0000 8121.6857 0.0000 8121.6857 8121.6857 0.0000 LINE MINIMIZER BRACKET: DX 0.000610705 0.00549635 DU -0.0930445 8.50048 DUDX -322.114 17.4291 3077.29 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 1391.1498 1327.2983 2748.7829 134.7739 -38.5718 -1313.8386 0.0000 3872.0912 0.0000 8121.6857 0.0000 8121.6857 8121.6857 0.0000 LINE MINIMIZER BRACKET: DX 0.000549635 6.10705e-05 DU -0.0930675 2.30753e-05 DUDX -322.114 -16.5273 17.4291 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 1391.1525 1327.2850 2748.7868 134.7729 -38.5718 -1313.8372 0.0000 3872.0971 0.0000 8121.6854 0.0000 8121.6854 8121.6854 0.0000 LINE MINIMIZER BRACKET: DX 2.98528e-05 3.12177e-05 DU -0.000242102 0.000265177 DUDX -16.5273 0.0713266 17.4291 LINE MINIMIZER REDUCING GRADIENT FROM 391.823 TO 0.391823 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 1388.7967 1328.0562 2752.4549 135.5330 -38.5581 -1310.9691 0.0000 3873.3037 0.0000 8128.6173 0.0000 8128.6173 8128.6173 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00491025 DU 0 6.93191 DUDX -391.823 -391.823 3217.46 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 1390.7376 1327.2626 2748.6711 134.8071 -38.5704 -1313.5548 0.0000 3872.2277 0.0000 8121.5808 0.0000 8121.5808 8121.5808 0.0000 LINE MINIMIZER BRACKET: DX 0.000533379 0.00437687 DU -0.104586 7.0365 DUDX -391.823 -0.273749 3217.46 LINE MINIMIZER REDUCING GRADIENT FROM 754.689 TO 0.754689 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 1393.2666 1328.1929 2751.2834 135.3559 -38.5746 -1316.7134 0.0000 3873.4191 0.0000 8126.2299 0.0000 8126.2299 8126.2299 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00322689 DU 0 4.64904 DUDX -754.689 -754.689 3641.95 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 1390.9836 1327.2981 2748.5302 134.8478 -38.5713 -1314.1489 0.0000 3872.4317 0.0000 8121.3712 0.0000 8121.3712 8121.3712 0.0000 LINE MINIMIZER BRACKET: DX 0.000554635 0.00267225 DU -0.209664 4.85871 DUDX -754.689 -1.25447 3641.95 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 1391.1299 1327.3336 2748.5495 134.8754 -38.5717 -1314.4275 0.0000 3872.5301 0.0000 8121.4194 0.0000 8121.4194 8121.4194 0.0000 LINE MINIMIZER BRACKET: DX 0.000554635 0.000267225 DU -0.209664 0.0482058 DUDX -754.689 -1.25447 362.006 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 1390.9974 1327.3011 2748.5295 134.8503 -38.5713 -1314.1770 0.0000 3872.4415 0.0000 8121.3716 0.0000 8121.3716 8121.3716 0.0000 LINE MINIMIZER BRACKET: DX 0.000554635 2.67225e-05 DU -0.209664 0.000444936 DUDX -754.689 -1.25447 35.0637 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 1390.9849 1327.2984 2748.5301 134.8481 -38.5713 -1314.1517 0.0000 3872.4327 0.0000 8121.3712 0.0000 8121.3712 8121.3712 0.0000 LINE MINIMIZER BRACKET: DX 0.000554635 2.67225e-06 DU -0.209664 7.48101e-06 DUDX -754.689 -1.25447 2.37728 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 1390.9838 1327.2981 2748.5302 134.8479 -38.5713 -1314.1493 0.0000 3872.4319 0.0000 8121.3712 0.0000 8121.3712 8121.3712 0.0000 LINE MINIMIZER BRACKET: DX 4.13452e-07 2.2588e-06 DU -2.2469e-06 9.72791e-06 DUDX -1.25447 -0.692561 2.37728 LINE MINIMIZER REDUCING GRADIENT FROM 1210.91 TO 1.21091 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 1389.2557 1327.4409 2751.1866 134.8181 -38.5682 -1312.3051 0.0000 3873.6147 0.0000 8125.4427 0.0000 8125.4427 8125.4427 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00213005 DU 0 4.07156 DUDX -1210.91 -1210.91 5041.48 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 1390.4444 1327.2063 2748.4388 134.7861 -38.5708 -1313.8445 0.0000 3872.6604 0.0000 8121.1207 0.0000 8121.1207 8121.1207 0.0000 LINE MINIMIZER BRACKET: DX 0.000413033 0.00171702 DU -0.250437 4.32199 DUDX -1210.91 -1.70286 5041.48 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 1390.2490 1327.1850 2748.4866 134.7684 -38.5706 -1313.7103 0.0000 3872.7555 0.0000 8121.1636 0.0000 8121.1636 8121.1636 0.0000 LINE MINIMIZER BRACKET: DX 0.000413033 0.000171702 DU -0.250437 0.0428839 DUDX -1210.91 -1.70286 501.291 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 1390.4241 1327.2037 2748.4413 134.7842 -38.5708 -1313.8313 0.0000 3872.6699 0.0000 8121.1211 0.0000 8121.1211 8121.1211 0.0000 LINE MINIMIZER BRACKET: DX 0.000413033 1.71702e-05 DU -0.250437 0.000408932 DUDX -1210.91 -1.70286 48.5872 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 1390.4424 1327.2060 2748.4391 134.7859 -38.5708 -1313.8432 0.0000 3872.6614 0.0000 8121.1207 0.0000 8121.1207 8121.1207 0.0000 LINE MINIMIZER BRACKET: DX 0.000413033 1.71702e-06 DU -0.250437 5.55898e-07 DUDX -1210.91 -1.70286 3.32606 LINE MINIMIZER REDUCING GRADIENT FROM 984.534 TO 0.984534 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 1390.8528 1327.8084 2751.1717 135.3550 -38.5736 -1314.5035 0.0000 3873.8398 0.0000 8125.9507 0.0000 8125.9507 8125.9507 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00257828 DU 0 4.82992 DUDX -984.534 -984.534 4727.94 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 1390.3478 1327.1979 2748.2303 134.8271 -38.5714 -1313.9929 0.0000 3872.8636 0.0000 8120.9024 0.0000 8120.9024 8120.9024 0.0000 LINE MINIMIZER BRACKET: DX 0.000444113 0.00213417 DU -0.218319 5.04824 DUDX -984.534 1.14846 4727.94 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 1390.3542 1327.1966 2748.2384 134.8219 -38.5714 -1313.9786 0.0000 3872.8434 0.0000 8120.9046 0.0000 8120.9046 8120.9046 0.0000 LINE MINIMIZER BRACKET: DX 4.44113e-05 0.00213417 DU -0.00213804 5.04824 DUDX -97.3718 1.14846 4727.94 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 1390.3484 1327.1977 2748.2310 134.8265 -38.5714 -1313.9915 0.0000 3872.8616 0.0000 8120.9024 0.0000 8120.9024 8120.9024 0.0000 LINE MINIMIZER BRACKET: DX 4.44113e-06 0.00213417 DU -1.93237e-05 5.04824 DUDX -8.70312 1.14846 4727.94 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 1390.3479 1327.1979 2748.2304 134.8270 -38.5714 -1313.9927 0.0000 3872.8634 0.0000 8120.9024 0.0000 8120.9024 8120.9024 0.0000 LINE MINIMIZER BRACKET: DX 3.97741e-06 4.63716e-07 DU -3.19084e-05 1.25847e-05 DUDX -8.70312 0.119816 1.14846 LINE MINIMIZER REDUCING GRADIENT FROM 1148.17 TO 1.14817 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 1391.9399 1328.3328 2750.4569 134.6831 -38.5724 -1315.9620 0.0000 3874.0497 0.0000 8124.9279 0.0000 8124.9279 8124.9279 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219511 DU 0 4.02547 DUDX -1148.17 -1148.17 4824 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 1390.4729 1327.2849 2748.0559 134.7466 -38.5718 -1314.4202 0.0000 3873.0910 0.0000 8120.6594 0.0000 8120.6594 8120.6594 0.0000 LINE MINIMIZER BRACKET: DX 0.000422596 0.00177251 DU -0.243037 4.2685 DUDX -1148.17 -1.88494 4824 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 1390.5510 1327.3401 2748.0682 134.7203 -38.5719 -1314.5926 0.0000 3873.1866 0.0000 8120.7017 0.0000 8120.7017 8120.7017 0.0000 LINE MINIMIZER BRACKET: DX 0.000422596 0.000177251 DU -0.243037 0.0422932 DUDX -1148.17 -1.88494 479.277 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 1390.4800 1327.2900 2748.0549 134.7438 -38.5718 -1314.4376 0.0000 3873.1005 0.0000 8120.6598 0.0000 8120.6598 8120.6598 0.0000 LINE MINIMIZER BRACKET: DX 0.000422596 1.77251e-05 DU -0.243037 0.000388501 DUDX -1148.17 -1.88494 46.2205 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 1390.4736 1327.2854 2748.0558 134.7463 -38.5718 -1314.4219 0.0000 3873.0920 0.0000 8120.6594 0.0000 8120.6594 8120.6594 0.0000 LINE MINIMIZER BRACKET: DX 1.77251e-06 1.59526e-05 DU -2.86509e-06 0.000391366 DUDX -1.88494 2.92551 46.2205 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 1390.4733 1327.2853 2748.0559 134.7464 -38.5718 -1314.4214 0.0000 3873.0916 0.0000 8120.6594 0.0000 8120.6594 8120.6594 0.0000 LINE MINIMIZER BRACKET: DX 1.20166e-06 5.70851e-07 DU -4.83487e-06 1.96978e-06 DUDX -1.88494 1.37627 2.92551 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 1390.4733 1327.2852 2748.0559 134.7464 -38.5718 -1314.4212 0.0000 3873.0916 0.0000 8120.6594 0.0000 8120.6594 8120.6594 0.0000 LINE MINIMIZER BRACKET: DX 1.53137e-07 5.70851e-07 DU -2.6817e-06 1.96978e-06 DUDX 0.960664 1.37627 2.92551 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 1390.4733 1327.2853 2748.0559 134.7464 -38.5718 -1314.4214 0.0000 3873.0916 0.0000 8120.6594 0.0000 8120.6594 8120.6594 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1068.44 TO 1.06844 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 1389.4628 1326.7083 2751.3076 135.3196 -38.5847 -1312.9217 0.0000 3874.2894 0.0000 8125.5814 0.0000 8125.5814 8125.5814 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00233474 DU 0 4.92199 DUDX -1068.44 -1068.44 5290.61 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 1390.1196 1327.0642 2747.9714 134.7841 -38.5741 -1314.2082 0.0000 3873.2924 0.0000 8120.4494 0.0000 8120.4494 8120.4494 0.0000 LINE MINIMIZER BRACKET: DX 0.000392642 0.0019421 DU -0.209978 5.13197 DUDX -1068.44 -1.07542 5290.61 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 1389.9719 1326.9734 2748.0240 134.8115 -38.5752 -1314.0969 0.0000 3873.3918 0.0000 8120.5005 0.0000 8120.5005 8120.5005 0.0000 LINE MINIMIZER BRACKET: DX 0.000392642 0.00019421 DU -0.209978 0.05108 DUDX -1068.44 -1.07542 527.038 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 1390.1040 1327.0546 2747.9739 134.7866 -38.5742 -1314.1972 0.0000 3873.3023 0.0000 8120.4499 0.0000 8120.4499 8120.4499 0.0000 LINE MINIMIZER BRACKET: DX 0.000392642 1.9421e-05 DU -0.209978 0.000499829 DUDX -1068.44 -1.07542 51.7299 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 1390.1180 1327.0632 2747.9716 134.7843 -38.5741 -1314.2071 0.0000 3873.2934 0.0000 8120.4494 0.0000 8120.4494 8120.4494 0.0000 LINE MINIMIZER BRACKET: DX 0.000392642 1.9421e-06 DU -0.209978 8.30369e-06 DUDX -1068.44 -1.07542 4.20505 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 1390.1194 1327.0641 2747.9714 134.7841 -38.5741 -1314.2081 0.0000 3873.2925 0.0000 8120.4494 0.0000 8120.4494 8120.4494 0.0000 LINE MINIMIZER BRACKET: DX 0.000392642 1.95156e-07 DU -0.209978 7.26961e-06 DUDX -1068.44 -1.07542 -0.544806 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 1390.1196 1327.0642 2747.9714 134.7841 -38.5741 -1314.2082 0.0000 3873.2924 0.0000 8120.4494 0.0000 8120.4494 8120.4494 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 789.872 TO 0.789872 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 1392.7530 1327.3200 2754.1404 134.1091 -38.5765 -1315.9131 0.0000 3874.4978 0.0000 8128.3307 0.0000 8128.3307 8128.3307 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00312703 DU 0 7.88134 DUDX -789.872 -789.872 5835.91 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 1390.2536 1326.9869 2747.9954 134.6424 -38.5744 -1314.4375 0.0000 3873.4357 0.0000 8120.3019 0.0000 8120.3019 8120.3019 0.0000 LINE MINIMIZER BRACKET: DX 0.000373074 0.00275395 DU -0.147482 8.02882 DUDX -789.872 -0.790622 5835.91 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 1390.3836 1326.9485 2748.1368 134.5484 -38.5747 -1314.6023 0.0000 3873.5415 0.0000 8120.3819 0.0000 8120.3819 8120.3819 0.0000 LINE MINIMIZER BRACKET: DX 0.000373074 0.000275395 DU -0.147482 0.0799867 DUDX -789.872 -0.790622 581.825 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 1390.2654 1326.9823 2748.0048 134.6326 -38.5745 -1314.4542 0.0000 3873.4463 0.0000 8120.3027 0.0000 8120.3027 8120.3027 0.0000 LINE MINIMIZER BRACKET: DX 0.000373074 2.75395e-05 DU -0.147482 0.000780997 DUDX -789.872 -0.790622 57.4651 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 1390.2547 1326.9864 2747.9963 134.6414 -38.5744 -1314.4392 0.0000 3873.4367 0.0000 8120.3019 0.0000 8120.3019 8120.3019 0.0000 LINE MINIMIZER BRACKET: DX 0.000373074 2.75395e-06 DU -0.147482 4.77409e-06 DUDX -789.872 -0.790622 5.03489 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 1390.2537 1326.9868 2747.9955 134.6422 -38.5744 -1314.4378 0.0000 3873.4358 0.0000 8120.3019 0.0000 8120.3019 8120.3019 0.0000 LINE MINIMIZER BRACKET: DX 0.000373074 4.31298e-07 DU -0.147482 4.10153e-06 DUDX -789.872 -0.790622 0.121715 LINE MINIMIZER REDUCING GRADIENT FROM 747.201 TO 0.747201 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 1393.7435 1327.8539 2752.1893 135.6166 -38.5767 -1318.2801 0.0000 3874.6379 0.0000 8127.1842 0.0000 8127.1842 8127.1842 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00325801 DU 0 6.88232 DUDX -747.201 -747.201 4981.68 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 1390.5285 1326.9898 2747.8682 134.7101 -38.5748 -1314.9715 0.0000 3873.5923 0.0000 8120.1425 0.0000 8120.1425 8120.1425 0.0000 LINE MINIMIZER BRACKET: DX 0.000425647 0.00283236 DU -0.159415 7.04174 DUDX -747.201 -1.70129 4981.68 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 1390.7414 1327.0101 2747.8955 134.7651 -38.5751 -1315.3213 0.0000 3873.6965 0.0000 8120.2123 0.0000 8120.2123 8120.2123 0.0000 LINE MINIMIZER BRACKET: DX 0.000425647 0.000283236 DU -0.159415 0.0698105 DUDX -747.201 -1.70129 494.746 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 1390.5487 1326.9912 2747.8669 134.7152 -38.5749 -1315.0066 0.0000 3873.6027 0.0000 8120.1431 0.0000 8120.1431 8120.1431 0.0000 LINE MINIMIZER BRACKET: DX 0.000425647 2.83236e-05 DU -0.159415 0.000648617 DUDX -747.201 -1.70129 47.9292 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 1390.5305 1326.9899 2747.8680 134.7106 -38.5748 -1314.9750 0.0000 3873.5934 0.0000 8120.1425 0.0000 8120.1425 8120.1425 0.0000 LINE MINIMIZER BRACKET: DX 0.000425647 2.83236e-06 DU -0.159415 3.46993e-06 DUDX -747.201 -1.70129 3.26162 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 1390.5290 1326.9898 2747.8681 134.7102 -38.5748 -1314.9725 0.0000 3873.5926 0.0000 8120.1425 0.0000 8120.1425 8120.1425 0.0000 LINE MINIMIZER BRACKET: DX 8.23314e-07 2.00905e-06 DU -9.07369e-06 1.25436e-05 DUDX -1.70129 -0.258671 3.26162 LINE MINIMIZER REDUCING GRADIENT FROM 848.931 TO 0.848931 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 1388.5250 1326.8658 2751.3603 135.0174 -38.5820 -1312.2220 0.0000 3874.7959 0.0000 8125.7606 0.0000 8125.7606 8125.7606 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00283459 DU 0 5.61808 DUDX -848.931 -848.931 4811.94 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 1390.0446 1326.8416 2747.7584 134.7036 -38.5760 -1314.5824 0.0000 3873.7724 0.0000 8119.9621 0.0000 8119.9621 8119.9621 0.0000 LINE MINIMIZER BRACKET: DX 0.000425019 0.00240957 DU -0.180353 5.79843 DUDX -848.931 0.154581 4811.94 LINE MINIMIZER REDUCING GRADIENT FROM 872.361 TO 0.872361 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 1391.4611 1326.6749 2752.4957 134.8087 -38.5913 -1314.8399 0.0000 3874.9673 0.0000 8126.9765 0.0000 8126.9765 8126.9765 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00272667 DU 0 7.01436 DUDX -872.361 -872.361 6029.91 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 1390.0769 1326.7100 2747.6662 134.6577 -38.5780 -1314.6448 0.0000 3873.9231 0.0000 8119.8112 0.0000 8119.8112 8119.8112 0.0000 LINE MINIMIZER BRACKET: DX 0.000345244 0.00238142 DU -0.150979 7.16534 DUDX -872.361 -2.14681 6029.91 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 1390.1240 1326.6379 2747.7192 134.6361 -38.5794 -1314.6828 0.0000 3874.0272 0.0000 8119.8822 0.0000 8119.8822 8119.8822 0.0000 LINE MINIMIZER BRACKET: DX 0.000345244 0.000238142 DU -0.150979 0.0710044 DUDX -872.361 -2.14681 598.578 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 1390.0807 1326.7021 2747.6672 134.6552 -38.5782 -1314.6488 0.0000 3873.9335 0.0000 8119.8118 0.0000 8119.8118 8119.8118 0.0000 LINE MINIMIZER BRACKET: DX 0.000345244 2.38142e-05 DU -0.150979 0.000654318 DUDX -872.361 -2.14681 57.9073 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 1390.0773 1326.7092 2747.6663 134.6574 -38.5781 -1314.6452 0.0000 3873.9242 0.0000 8119.8112 0.0000 8119.8112 8119.8112 0.0000 LINE MINIMIZER BRACKET: DX 0.000345244 2.38142e-06 DU -0.150979 4.73016e-06 DUDX -872.361 -2.14681 3.85842 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 1390.0770 1326.7098 2747.6662 134.6576 -38.5780 -1314.6449 0.0000 3873.9234 0.0000 8119.8112 0.0000 8119.8112 8119.8112 0.0000 LINE MINIMIZER BRACKET: DX 0.000345244 6.1848e-07 DU -0.150979 1.6951e-06 DUDX -872.361 -2.14681 -0.587195 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 1390.0769 1326.7100 2747.6662 134.6577 -38.5780 -1314.6448 0.0000 3873.9231 0.0000 8119.8112 0.0000 8119.8112 8119.8112 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 726.423 TO 0.726423 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 1395.7263 1324.8946 2752.5465 135.2215 -38.5817 -1318.9304 0.0000 3875.1088 0.0000 8125.9856 0.0000 8125.9856 8125.9856 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00324283 DU 0 6.17442 DUDX -726.423 -726.423 4534.62 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 1390.6413 1326.3387 2747.7469 134.6800 -38.5786 -1315.2659 0.0000 3874.0863 0.0000 8119.6486 0.0000 8119.6486 8119.6486 0.0000 LINE MINIMIZER BRACKET: DX 0.000447769 0.00279506 DU -0.162571 6.33699 DUDX -726.423 0.271635 4534.62 LINE MINIMIZER REDUCING GRADIENT FROM 719.112 TO 0.719112 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 1385.6018 1325.9028 2752.4037 134.4529 -38.5826 -1308.3586 0.0000 3875.2585 0.0000 8126.6785 0.0000 8126.6785 8126.6785 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00322574 DU 0 7.02992 DUDX -719.112 -719.112 5086.02 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 1389.8500 1326.1930 2747.6518 134.5915 -38.5792 -1314.4339 0.0000 3874.2312 0.0000 8119.5044 0.0000 8119.5044 8119.5044 0.0000 LINE MINIMIZER BRACKET: DX 0.000400159 0.00282558 DU -0.144175 7.1741 DUDX -719.112 -1.43751 5086.02 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 1389.3196 1326.1057 2747.6992 134.5394 -38.5796 -1313.8422 0.0000 3874.3336 0.0000 8119.5757 0.0000 8119.5757 8119.5757 0.0000 LINE MINIMIZER BRACKET: DX 0.000400159 0.000282558 DU -0.144175 0.071245 DUDX -719.112 -1.43751 505.665 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 1389.7959 1326.1837 2747.6523 134.5859 -38.5793 -1314.3749 0.0000 3874.2414 0.0000 8119.5051 0.0000 8119.5051 8119.5051 0.0000 LINE MINIMIZER BRACKET: DX 0.000400159 2.82558e-05 DU -0.144175 0.000677527 DUDX -719.112 -1.43751 49.2597 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 1389.8446 1326.1920 2747.6519 134.5910 -38.5792 -1314.4280 0.0000 3874.2322 0.0000 8119.5044 0.0000 8119.5044 8119.5044 0.0000 LINE MINIMIZER BRACKET: DX 0.000400159 2.82558e-06 DU -0.144175 1.38681e-05 DUDX -719.112 -1.43751 3.63208 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 1389.8494 1326.1929 2747.6518 134.5915 -38.5792 -1314.4333 0.0000 3874.2313 0.0000 8119.5044 0.0000 8119.5044 8119.5044 0.0000 LINE MINIMIZER BRACKET: DX 0.000400159 3.2005e-07 DU -0.144175 1.08375e-06 DUDX -719.112 -1.43751 -0.863283 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 1389.8500 1326.1930 2747.6518 134.5915 -38.5792 -1314.4339 0.0000 3874.2312 0.0000 8119.5044 0.0000 8119.5044 8119.5044 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 750.874 TO 0.750874 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 1390.2080 1324.9021 2750.3804 135.3824 -38.5766 -1314.5988 0.0000 3875.3916 0.0000 8123.0892 0.0000 8123.0892 8123.0892 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0030555 DU 0 3.58478 DUDX -750.874 -750.874 3096.66 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 1389.7625 1325.8427 2747.6004 134.6953 -38.5788 -1314.4982 0.0000 3874.4568 0.0000 8119.2808 0.0000 8119.2808 8119.2808 0.0000 LINE MINIMIZER BRACKET: DX 0.000596199 0.0024593 DU -0.223652 3.80843 DUDX -750.874 0.480378 3096.66 LINE MINIMIZER REDUCING GRADIENT FROM 1414.31 TO 1.41431 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 1392.7476 1326.6560 2750.4504 134.6241 -38.5851 -1318.0824 0.0000 3875.6142 0.0000 8123.4248 0.0000 8123.4248 8123.4248 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00201676 DU 0 4.14403 DUDX -1414.31 -1414.31 5537.02 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 1390.2415 1325.9040 2747.3695 134.6140 -38.5802 -1315.2516 0.0000 3874.6920 0.0000 8118.9892 0.0000 8118.9892 8118.9892 0.0000 LINE MINIMIZER BRACKET: DX 0.000411103 0.00160566 DU -0.291512 4.43554 DUDX -1414.31 -3.4646 5537.02 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 1390.4466 1325.9425 2747.3919 134.5916 -38.5808 -1315.5426 0.0000 3874.7839 0.0000 8119.0330 0.0000 8119.0330 8119.0330 0.0000 LINE MINIMIZER BRACKET: DX 0.000411103 0.000160566 DU -0.291512 0.0437401 DUDX -1414.31 -3.4646 548.33 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 1390.2616 1325.9075 2747.3689 134.6115 -38.5803 -1315.2807 0.0000 3874.7012 0.0000 8118.9896 0.0000 8118.9896 8118.9896 0.0000 LINE MINIMIZER BRACKET: DX 0.000411103 1.60566e-05 DU -0.291512 0.000395046 DUDX -1414.31 -3.4646 51.6946 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 1390.2435 1325.9044 2747.3694 134.6138 -38.5802 -1315.2545 0.0000 3874.6929 0.0000 8118.9892 0.0000 8118.9892 8118.9892 0.0000 LINE MINIMIZER BRACKET: DX 0.000411103 1.60566e-06 DU -0.291512 3.71058e-06 DUDX -1414.31 -3.4646 2.05113 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 1390.2421 1325.9041 2747.3695 134.6139 -38.5802 -1315.2524 0.0000 3874.6923 0.0000 8118.9892 0.0000 8118.9892 8118.9892 0.0000 LINE MINIMIZER BRACKET: DX 0.000411103 4.81596e-07 DU -0.291512 9.53621e-07 DUDX -1414.31 -3.4646 -1.81023 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 1390.2415 1325.9040 2747.3695 134.6140 -38.5802 -1315.2516 0.0000 3874.6920 0.0000 8118.9892 0.0000 8118.9892 8118.9892 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1351.08 TO 1.35108 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 1387.0682 1324.6790 2751.2095 135.2956 -38.5930 -1312.2851 0.0000 3875.8550 0.0000 8123.2290 0.0000 8123.2290 8123.2290 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00209627 DU 0 4.23977 DUDX -1351.08 -1351.08 5390.46 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 1389.4390 1325.5440 2747.3837 134.6861 -38.5829 -1314.6878 0.0000 3874.9241 0.0000 8118.7062 0.0000 8118.7062 8118.7062 0.0000 LINE MINIMIZER BRACKET: DX 0.000419763 0.00167651 DU -0.283053 4.52282 DUDX -1351.08 2.05364 5390.46 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 1389.5155 1325.5774 2747.3652 134.6775 -38.5827 -1314.7448 0.0000 3874.9009 0.0000 8118.7089 0.0000 8118.7089 8118.7089 0.0000 LINE MINIMIZER BRACKET: DX 4.19763e-05 0.00167651 DU -0.00274627 4.52282 DUDX -133.16 2.05364 5390.46 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 1389.4466 1325.5473 2747.3817 134.6852 -38.5829 -1314.6935 0.0000 3874.9218 0.0000 8118.7062 0.0000 8118.7062 8118.7062 0.0000 LINE MINIMIZER BRACKET: DX 4.19763e-06 0.00167651 DU -1.54181e-05 4.52282 DUDX -11.4668 2.05364 5390.46 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 1389.4404 1325.5446 2747.3833 134.6860 -38.5829 -1314.6888 0.0000 3874.9237 0.0000 8118.7062 0.0000 8118.7062 8118.7062 0.0000 LINE MINIMIZER BRACKET: DX 3.44498e-06 7.52655e-07 DU -1.77189e-05 2.30087e-06 DUDX -11.4668 -0.370617 2.05364 LINE MINIMIZER REDUCING GRADIENT FROM 1211.17 TO 1.21117 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 1389.8607 1325.1508 2751.4062 134.5649 -38.5929 -1313.9182 0.0000 3876.0949 0.0000 8124.5665 0.0000 8124.5665 8124.5665 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00231072 DU 0 5.86028 DUDX -1211.17 -1211.17 6302.92 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 1389.3412 1325.3680 2747.2264 134.6016 -38.5847 -1314.5858 0.0000 3875.1123 0.0000 8118.4791 0.0000 8118.4791 8118.4791 0.0000 LINE MINIMIZER BRACKET: DX 0.000373426 0.00193729 DU -0.227098 6.08738 DUDX -1211.17 -4.69296 6302.92 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 1389.3151 1325.2935 2747.2670 134.5676 -38.5856 -1314.5291 0.0000 3875.2103 0.0000 8118.5389 0.0000 8118.5389 8118.5389 0.0000 LINE MINIMIZER BRACKET: DX 0.000373426 0.000193729 DU -0.227098 0.0598211 DUDX -1211.17 -4.69296 622.37 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 1389.3379 1325.3600 2747.2267 134.5979 -38.5848 -1314.5802 0.0000 3875.1221 0.0000 8118.4796 0.0000 8118.4796 8118.4796 0.0000 LINE MINIMIZER BRACKET: DX 0.000373426 1.93729e-05 DU -0.227098 0.000504864 DUDX -1211.17 -4.69296 57.9771 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 1389.3409 1325.3672 2747.2264 134.6012 -38.5847 -1314.5852 0.0000 3875.1133 0.0000 8118.4791 0.0000 8118.4791 8118.4791 0.0000 LINE MINIMIZER BRACKET: DX 1.93729e-06 1.74356e-05 DU -5.70421e-06 0.000510569 DUDX -4.69296 1.57368 57.9771 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 1389.3410 1325.3673 2747.2264 134.6013 -38.5847 -1314.5853 0.0000 3875.1131 0.0000 8118.4791 0.0000 8118.4791 8118.4791 0.0000 LINE MINIMIZER BRACKET: DX 3.37385e-07 1.74356e-05 DU -9.77137e-06 0.000510569 DUDX 0.482321 1.57368 57.9771 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 1389.3409 1325.3672 2747.2264 134.6012 -38.5847 -1314.5852 0.0000 3875.1133 0.0000 8118.4791 0.0000 8118.4791 8118.4791 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 881.878 TO 0.881878 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 1395.5541 1324.3851 2753.6137 135.6736 -38.5848 -1320.0443 0.0000 3876.2852 0.0000 8126.8826 0.0000 8126.8826 8126.8826 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00312649 DU 0 8.40352 DUDX -881.878 -881.878 6251.15 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 1389.9360 1325.1378 2747.1819 134.6643 -38.5848 -1315.2836 0.0000 3875.2575 0.0000 8118.3091 0.0000 8118.3091 8118.3091 0.0000 LINE MINIMIZER BRACKET: DX 0.000386191 0.0027403 DU -0.169969 8.57349 DUDX -881.878 1.50409 6251.15 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 1389.8743 1325.1593 2747.1757 134.6571 -38.5848 -1315.2141 0.0000 3875.2431 0.0000 8118.3108 0.0000 8118.3108 8118.3108 0.0000 LINE MINIMIZER BRACKET: DX 3.86191e-05 0.0027403 DU -0.00164267 8.57349 DUDX -86.7984 1.50409 6251.15 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 1389.9298 1325.1399 2747.1812 134.6636 -38.5848 -1315.2766 0.0000 3875.2561 0.0000 8118.3091 0.0000 8118.3091 8118.3091 0.0000 LINE MINIMIZER BRACKET: DX 3.86191e-06 0.0027403 DU -4.7186e-06 8.57349 DUDX -7.3258 1.50409 6251.15 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 1389.9343 1325.1384 2747.1817 134.6641 -38.5848 -1315.2817 0.0000 3875.2572 0.0000 8118.3091 0.0000 8118.3091 8118.3091 0.0000 LINE MINIMIZER BRACKET: DX 1.06545e-06 0.0027403 DU -7.66147e-06 8.57349 DUDX -0.93195 1.50409 6251.15 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 1389.9358 1325.1378 2747.1819 134.6643 -38.5848 -1315.2834 0.0000 3875.2575 0.0000 8118.3091 0.0000 8118.3091 8118.3091 0.0000 LINE MINIMIZER BRACKET: DX 1.06545e-07 0.0027403 DU -3.27886e-06 8.57349 DUDX 1.26049 1.50409 6251.15 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 1389.9360 1325.1378 2747.1819 134.6643 -38.5848 -1315.2836 0.0000 3875.2575 0.0000 8118.3091 0.0000 8118.3091 8118.3091 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 728.619 TO 0.728619 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 1386.5847 1325.3511 2754.7646 134.1632 -38.5943 -1311.1505 0.0000 3876.4229 0.0000 8127.5417 0.0000 8127.5417 8127.5417 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00371851 DU 0 9.2326 DUDX -728.619 -728.619 5701.63 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 1389.4028 1325.0684 2747.1809 134.5381 -38.5860 -1314.8385 0.0000 3875.3893 0.0000 8118.1551 0.0000 8118.1551 8118.1551 0.0000 LINE MINIMIZER BRACKET: DX 0.000421825 0.00329669 DU -0.153979 9.38657 DUDX -728.619 -1.34324 5701.63 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 1389.0133 1325.0309 2747.3333 134.4519 -38.5869 -1314.4864 0.0000 3875.4923 0.0000 8118.2484 0.0000 8118.2484 8118.2484 0.0000 LINE MINIMIZER BRACKET: DX 0.000421825 0.000329669 DU -0.153979 0.0932917 DUDX -728.619 -1.34324 567.407 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 1389.3628 1325.0640 2747.1901 134.5290 -38.5861 -1314.8034 0.0000 3875.3996 0.0000 8118.1560 0.0000 8118.1560 8118.1560 0.0000 LINE MINIMIZER BRACKET: DX 0.000421825 3.29669e-05 DU -0.153979 0.000897427 DUDX -728.619 -1.34324 55.5171 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 1389.3988 1325.0680 2747.1817 134.5372 -38.5860 -1314.8350 0.0000 3875.3903 0.0000 8118.1551 0.0000 8118.1551 8118.1551 0.0000 LINE MINIMIZER BRACKET: DX 0.000421825 3.29669e-06 DU -0.153979 1.19179e-05 DUDX -728.619 -1.34324 4.34264 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 1389.4023 1325.0684 2747.1810 134.5380 -38.5860 -1314.8380 0.0000 3875.3894 0.0000 8118.1551 0.0000 8118.1551 8118.1551 0.0000 LINE MINIMIZER BRACKET: DX 0.000421825 4.46543e-07 DU -0.153979 1.39458e-06 DUDX -728.619 -1.34324 -0.573079 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 1389.4028 1325.0684 2747.1809 134.5381 -38.5860 -1314.8385 0.0000 3875.3893 0.0000 8118.1551 0.0000 8118.1551 8118.1551 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 799.164 TO 0.799164 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 1389.6918 1324.1059 2750.8800 135.8098 -38.5949 -1314.1975 0.0000 3876.5431 0.0000 8124.2383 0.0000 8124.2383 8124.2383 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00335322 DU 0 6.08313 DUDX -799.164 -799.164 4429.23 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 1389.2642 1324.8132 2746.9857 134.6704 -38.5874 -1314.7610 0.0000 3875.5651 0.0000 8117.9502 0.0000 8117.9502 8117.9502 0.0000 LINE MINIMIZER BRACKET: DX 0.000512723 0.0028405 DU -0.204967 6.28809 DUDX -799.164 -0.386276 4429.23 LINE MINIMIZER REDUCING GRADIENT FROM 1092.93 TO 1.09293 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 1393.2066 1324.4764 2751.3330 134.6030 -38.6067 -1318.3415 0.0000 3876.7165 0.0000 8123.3873 0.0000 8123.3873 8123.3873 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00242878 DU 0 5.43717 DUDX -1092.93 -1092.93 5590.84 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 1389.7809 1324.6658 2746.8932 134.5999 -38.5907 -1315.3708 0.0000 3875.7533 0.0000 8117.7314 0.0000 8117.7314 8117.7314 0.0000 LINE MINIMIZER BRACKET: DX 0.000398385 0.0020304 DU -0.218722 5.65589 DUDX -1092.93 -4.63904 5590.84 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 1390.0637 1324.6045 2746.9671 134.5729 -38.5924 -1315.6782 0.0000 3875.8493 0.0000 8117.7869 0.0000 8117.7869 8117.7869 0.0000 LINE MINIMIZER BRACKET: DX 0.000398385 0.00020304 DU -0.218722 0.0554673 DUDX -1092.93 -4.63904 551.037 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 1389.8085 1324.6592 2746.8969 134.5969 -38.5909 -1315.4017 0.0000 3875.7629 0.0000 8117.7319 0.0000 8117.7319 8117.7319 0.0000 LINE MINIMIZER BRACKET: DX 0.000398385 2.0304e-05 DU -0.218722 0.000470364 DUDX -1092.93 -4.63904 50.8957 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 1389.7836 1324.6651 2746.8935 134.5996 -38.5908 -1315.3739 0.0000 3875.7543 0.0000 8117.7315 0.0000 8117.7315 8117.7315 0.0000 LINE MINIMIZER BRACKET: DX 0.000398385 2.0304e-06 DU -0.218722 6.18705e-06 DUDX -1092.93 -4.63904 0.914117 LINE MINIMIZER REDUCING GRADIENT FROM 1192.64 TO 1.19264 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 1388.4171 1323.9359 2750.0617 134.4129 -38.5871 -1313.8365 0.0000 3876.9099 0.0000 8121.3140 0.0000 8121.3140 8121.3140 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220971 DU 0 3.58256 DUDX -1192.64 -1192.64 4435.95 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 1389.3568 1324.4204 2746.8345 134.5015 -38.5901 -1315.0693 0.0000 3875.9984 0.0000 8117.4522 0.0000 8117.4522 8117.4522 0.0000 LINE MINIMIZER BRACKET: DX 0.000468276 0.00174143 DU -0.279222 3.86178 DUDX -1192.64 -0.0518504 4435.95 LINE MINIMIZER REDUCING GRADIENT FROM 1574.04 TO 1.57404 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 1388.9806 1322.8138 2749.5247 134.8001 -38.5905 -1314.4531 0.0000 3877.1549 0.0000 8120.2305 0.0000 8120.2305 8120.2305 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166893 DU 0 2.77831 DUDX -1574.04 -1574.04 4923.94 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 1389.1147 1323.9413 2746.8068 134.5208 -38.5904 -1314.9401 0.0000 3876.2786 0.0000 8117.1317 0.0000 8117.1317 8117.1317 0.0000 LINE MINIMIZER BRACKET: DX 0.000405551 0.00126338 DU -0.320498 3.09881 DUDX -1574.04 -5.60702 4923.94 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 1389.0589 1323.8036 2746.8873 134.5338 -38.5905 -1314.8972 0.0000 3876.3660 0.0000 8117.1620 0.0000 8117.1620 8117.1620 0.0000 LINE MINIMIZER BRACKET: DX 0.000405551 0.000126338 DU -0.320498 0.0302262 DUDX -1574.04 -5.60702 484.134 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 1389.1087 1323.9272 2746.8130 134.5220 -38.5904 -1314.9359 0.0000 3876.2873 0.0000 8117.1320 0.0000 8117.1320 8117.1320 0.0000 LINE MINIMIZER BRACKET: DX 0.000405551 1.26338e-05 DU -0.320498 0.000242815 DUDX -1574.04 -5.60702 43.341 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 1389.1140 1323.9397 2746.8075 134.5210 -38.5904 -1314.9397 0.0000 3876.2796 0.0000 8117.1317 0.0000 8117.1317 8117.1317 0.0000 LINE MINIMIZER BRACKET: DX 1.42667e-06 1.12072e-05 DU -5.14597e-06 0.000247961 DUDX -5.60702 -0.0798838 43.341 LINE MINIMIZER REDUCING GRADIENT FROM 1534.77 TO 1.53477 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 1391.4066 1322.7021 2749.2593 134.7991 -38.5915 -1317.0923 0.0000 3877.4444 0.0000 8119.9277 0.0000 8119.9277 8119.9277 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017061 DU 0 2.79596 DUDX -1534.77 -1534.77 4824.21 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 1389.5649 1323.5589 2746.6734 134.5304 -38.5908 -1315.4827 0.0000 3876.5604 0.0000 8116.8144 0.0000 8116.8144 8116.8144 0.0000 LINE MINIMIZER BRACKET: DX 0.000412544 0.00129356 DU -0.317309 3.11327 DUDX -1534.77 -3.19973 4824.21 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 1389.7196 1323.4501 2746.7267 134.5410 -38.5910 -1315.6500 0.0000 3876.6486 0.0000 8116.8451 0.0000 8116.8451 8116.8451 0.0000 LINE MINIMIZER BRACKET: DX 0.000412544 0.000129356 DU -0.317309 0.0306853 DUDX -1534.77 -3.19973 477.647 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 1389.5801 1323.5478 2746.6766 134.5313 -38.5909 -1315.4995 0.0000 3876.5692 0.0000 8116.8147 0.0000 8116.8147 8116.8147 0.0000 LINE MINIMIZER BRACKET: DX 0.000412544 1.29356e-05 DU -0.317309 0.000265219 DUDX -1534.77 -3.19973 44.8701 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 1389.5664 1323.5577 2746.6737 134.5305 -38.5909 -1315.4844 0.0000 3876.5613 0.0000 8116.8144 0.0000 8116.8144 8116.8144 0.0000 LINE MINIMIZER BRACKET: DX 0.000412544 1.29356e-06 DU -0.317309 1.16958e-06 DUDX -1534.77 -3.19973 1.60712 LINE MINIMIZER REDUCING GRADIENT FROM 1610 TO 1.61 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 1387.8431 1323.3474 2747.2770 135.5384 -38.5967 -1314.4754 0.0000 3877.7259 0.0000 8118.6597 0.0000 8118.6597 8118.6597 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162272 DU 0 1.84532 DUDX -1610 -1610 3894.6 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 1388.9000 1323.3994 2746.2595 134.7771 -38.5928 -1315.2140 0.0000 3876.9016 0.0000 8116.4309 0.0000 8116.4309 8116.4309 0.0000 LINE MINIMIZER BRACKET: DX 0.000475504 0.00114722 DU -0.383565 2.22889 DUDX -1610 -2.81187 3894.6 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 1388.7591 1323.3732 2746.2330 134.8427 -38.5932 -1315.1457 0.0000 3876.9839 0.0000 8116.4528 0.0000 8116.4528 8116.4528 0.0000 LINE MINIMIZER BRACKET: DX 0.000475504 0.000114722 DU -0.383565 0.0219507 DUDX -1610 -2.81187 385.45 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 1388.8855 1323.3965 2746.2556 134.7836 -38.5928 -1315.2072 0.0000 3876.9099 0.0000 8116.4310 0.0000 8116.4310 8116.4310 0.0000 LINE MINIMIZER BRACKET: DX 0.000475504 1.14722e-05 DU -0.383565 0.000185971 DUDX -1610 -2.81187 36.0036 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 1388.8985 1323.3991 2746.2591 134.7778 -38.5928 -1315.2133 0.0000 3876.9025 0.0000 8116.4309 0.0000 8116.4309 8116.4309 0.0000 LINE MINIMIZER BRACKET: DX 0.000475504 1.14722e-06 DU -0.383565 7.3815e-06 DUDX -1610 -2.81187 1.06959 LINE MINIMIZER REDUCING GRADIENT FROM 1639.92 TO 1.63992 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 1389.2659 1322.0928 2750.5776 133.8444 -38.6008 -1315.4142 0.0000 3878.0701 0.0000 8119.8358 0.0000 8119.8358 8119.8358 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00159511 DU 0 3.40491 DUDX -1639.92 -1639.92 5914.07 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 1388.8633 1323.0377 2746.4512 134.5128 -38.5947 -1315.2791 0.0000 3877.1553 0.0000 8116.1465 0.0000 8116.1465 8116.1465 0.0000 LINE MINIMIZER BRACKET: DX 0.000346516 0.0012486 DU -0.284341 3.68925 DUDX -1639.92 -1.07467 5914.07 LINE MINIMIZER REDUCING GRADIENT FROM 1208.12 TO 1.20812 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 1390.5573 1321.7424 2748.2534 136.0444 -38.5935 -1316.1183 0.0000 3878.3171 0.0000 8120.2029 0.0000 8120.2029 8120.2029 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00217259 DU 0 4.05638 DUDX -1208.12 -1208.12 4957.37 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 1389.0559 1322.6946 2746.0670 134.7553 -38.5946 -1315.4735 0.0000 3877.3828 0.0000 8115.8877 0.0000 8115.8877 8115.8877 0.0000 LINE MINIMIZER BRACKET: DX 0.00042676 0.00174583 DU -0.258869 4.31525 DUDX -1208.12 -4.43246 4957.37 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 1389.1544 1322.5667 2746.0135 134.8628 -38.5946 -1315.5489 0.0000 3877.4760 0.0000 8115.9300 0.0000 8115.9300 8115.9300 0.0000 LINE MINIMIZER BRACKET: DX 0.00042676 0.000174583 DU -0.258869 0.0423013 DUDX -1208.12 -4.43246 489.13 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 1389.0653 1322.6815 2746.0590 134.7659 -38.5946 -1315.4811 0.0000 3877.3921 0.0000 8115.8880 0.0000 8115.8880 8115.8880 0.0000 LINE MINIMIZER BRACKET: DX 0.00042676 1.74583e-05 DU -0.258869 0.00036166 DUDX -1208.12 -4.43246 44.8927 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 1389.0569 1322.6933 2746.0662 134.7564 -38.5946 -1315.4742 0.0000 3877.3837 0.0000 8115.8876 0.0000 8115.8876 8115.8876 0.0000 LINE MINIMIZER BRACKET: DX 1.74583e-06 1.57124e-05 DU -7.62882e-06 0.000369289 DUDX -4.43246 0.499753 44.8927 LINE MINIMIZER REDUCING GRADIENT FROM 1271.36 TO 1.27136 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 1387.8322 1321.4441 2750.1376 134.3984 -38.6043 -1314.0001 0.0000 3878.5488 0.0000 8119.7567 0.0000 8119.7567 8119.7567 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206875 DU 0 3.86907 DUDX -1271.36 -1271.36 4997.64 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 1388.6632 1322.3492 2746.1616 134.6271 -38.5967 -1315.2005 0.0000 3877.6187 0.0000 8115.6226 0.0000 8115.6226 8115.6226 0.0000 LINE MINIMIZER BRACKET: DX 0.000418594 0.00165015 DU -0.265023 4.1341 DUDX -1271.36 4.46468 4997.64 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 1388.6993 1322.3815 2746.1353 134.6388 -38.5965 -1315.2284 0.0000 3877.5952 0.0000 8115.6251 0.0000 8115.6251 8115.6251 0.0000 LINE MINIMIZER BRACKET: DX 4.18594e-05 0.00165015 DU -0.00248083 4.1341 DUDX -122.924 4.46468 4997.64 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 1388.6668 1322.3524 2746.1588 134.6283 -38.5967 -1315.2033 0.0000 3877.6163 0.0000 8115.6226 0.0000 8115.6226 8115.6226 0.0000 LINE MINIMIZER BRACKET: DX 4.18594e-06 0.00165015 DU -1.69024e-05 4.1341 DUDX -8.27227 4.46468 4997.64 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 1388.6642 1322.3500 2746.1609 134.6274 -38.5967 -1315.2013 0.0000 3877.6181 0.0000 8115.6226 0.0000 8115.6226 8115.6226 0.0000 LINE MINIMIZER BRACKET: DX 1.09901e-06 0.00165015 DU -1.96741e-06 4.1341 DUDX 1.12065 4.46468 4997.64 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 1388.6632 1322.3492 2746.1616 134.6271 -38.5967 -1315.2005 0.0000 3877.6187 0.0000 8115.6226 0.0000 8115.6226 8115.6226 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1319.51 TO 1.31951 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 1388.9682 1322.7768 2747.7712 135.1269 -38.6112 -1315.4137 0.0000 3878.7917 0.0000 8119.4099 0.0000 8119.4099 8119.4099 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00199732 DU 0 3.78726 DUDX -1319.51 -1319.51 5126.19 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 1388.5822 1322.3391 2745.7663 134.6737 -38.5999 -1315.2687 0.0000 3877.8586 0.0000 8115.3513 0.0000 8115.3513 8115.3513 0.0000 LINE MINIMIZER BRACKET: DX 0.000409786 0.00158753 DU -0.271353 4.05861 DUDX -1319.51 -4.27443 5126.19 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 1388.5707 1322.3487 2745.7134 134.6995 -38.6011 -1315.2917 0.0000 3877.9516 0.0000 8115.3911 0.0000 8115.3911 8115.3911 0.0000 LINE MINIMIZER BRACKET: DX 0.000409786 0.000158753 DU -0.271353 0.0398355 DUDX -1319.51 -4.27443 506.317 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 1388.5806 1322.3397 2745.7585 134.6761 -38.6000 -1315.2711 0.0000 3877.8678 0.0000 8115.3516 0.0000 8115.3516 8115.3516 0.0000 LINE MINIMIZER BRACKET: DX 0.000409786 1.58753e-05 DU -0.271353 0.000325014 DUDX -1319.51 -4.27443 46.7569 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 1388.5820 1322.3391 2745.7655 134.6739 -38.5999 -1315.2689 0.0000 3877.8595 0.0000 8115.3513 0.0000 8115.3513 8115.3513 0.0000 LINE MINIMIZER BRACKET: DX 1.58753e-06 1.42878e-05 DU -6.21091e-06 0.000331224 DUDX -4.27443 0.828425 46.7569 LINE MINIMIZER REDUCING GRADIENT FROM 1097.23 TO 1.09723 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 1390.9089 1319.9967 2751.1068 134.5057 -38.5980 -1316.7320 0.0000 3879.0496 0.0000 8120.2376 0.0000 8120.2376 8120.2376 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00242904 DU 0 4.88636 DUDX -1097.23 -1097.23 5101.13 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 1388.8338 1321.8209 2745.9665 134.5821 -38.5997 -1315.5549 0.0000 3878.0688 0.0000 8115.1174 0.0000 8115.1174 8115.1174 0.0000 LINE MINIMIZER BRACKET: DX 0.000428646 0.00200039 DU -0.23385 5.12021 DUDX -1097.23 5.42007 5101.13 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 1388.8056 1321.8707 2745.9319 134.5901 -38.5997 -1315.5269 0.0000 3878.0478 0.0000 8115.1195 0.0000 8115.1195 8115.1195 0.0000 LINE MINIMIZER BRACKET: DX 4.28646e-05 0.00200039 DU -0.00213109 5.12021 DUDX -104.656 5.42007 5101.13 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 1388.8310 1321.8258 2745.9629 134.5829 -38.5997 -1315.5521 0.0000 3878.0667 0.0000 8115.1174 0.0000 8115.1174 8115.1174 0.0000 LINE MINIMIZER BRACKET: DX 3.85782e-05 4.28646e-06 DU -0.00213968 8.59119e-06 DUDX -104.656 -5.58567 5.42007 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 1388.8320 1321.8240 2745.9642 134.5826 -38.5997 -1315.5532 0.0000 3878.0674 0.0000 8115.1174 0.0000 8115.1174 8115.1174 0.0000 LINE MINIMIZER BRACKET: DX 1.57727e-06 2.70919e-06 DU -3.17821e-06 1.17694e-05 DUDX -5.58567 -1.53588 5.42007 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 1388.8322 1321.8236 2745.9645 134.5826 -38.5997 -1315.5534 0.0000 3878.0676 0.0000 8115.1174 0.0000 8115.1174 8115.1174 0.0000 LINE MINIMIZER BRACKET: DX 3.53819e-07 2.35537e-06 DU -6.2152e-06 1.79846e-05 DUDX -1.53588 -0.627429 5.42007 LINE MINIMIZER REDUCING GRADIENT FROM 1054.7 TO 1.0547 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 1385.8019 1322.2599 2748.6184 135.7283 -38.6016 -1311.4078 0.0000 3879.2763 0.0000 8121.6756 0.0000 8121.6756 8121.6756 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00255307 DU 0 6.5582 DUDX -1054.7 -1054.7 6208.46 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 1388.2565 1321.7900 2745.5171 134.6847 -38.6001 -1314.9704 0.0000 3878.2429 0.0000 8114.9206 0.0000 8114.9206 8114.9206 0.0000 LINE MINIMIZER BRACKET: DX 0.00037157 0.0021815 DU -0.196806 6.755 DUDX -1054.7 -4.185 6208.46 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 1387.9399 1321.7857 2745.3860 134.7550 -38.6003 -1314.6250 0.0000 3878.3459 0.0000 8114.9871 0.0000 8114.9871 8114.9871 0.0000 LINE MINIMIZER BRACKET: DX 0.00037157 0.00021815 DU -0.196806 0.0664755 DUDX -1054.7 -4.185 613.797 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 1388.2241 1321.7890 2745.4996 134.6914 -38.6001 -1314.9360 0.0000 3878.2532 0.0000 8114.9212 0.0000 8114.9212 8114.9212 0.0000 LINE MINIMIZER BRACKET: DX 0.00037157 2.1815e-05 DU -0.196806 0.000584805 DUDX -1054.7 -4.185 57.5722 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 1388.2532 1321.7899 2745.5153 134.6854 -38.6001 -1314.9670 0.0000 3878.2439 0.0000 8114.9206 0.0000 8114.9206 8114.9206 0.0000 LINE MINIMIZER BRACKET: DX 0.00037157 2.1815e-06 DU -0.196806 4.88599e-06 DUDX -1054.7 -4.185 1.99031 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 1388.2554 1321.7899 2745.5165 134.6849 -38.6001 -1314.9693 0.0000 3878.2432 0.0000 8114.9206 0.0000 8114.9206 8114.9206 0.0000 LINE MINIMIZER BRACKET: DX 7.10502e-07 1.471e-06 DU -7.0929e-06 1.19789e-05 DUDX -4.185 -2.17375 1.99031 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 1388.2552 1321.7899 2745.5164 134.6850 -38.6001 -1314.9690 0.0000 3878.2433 0.0000 8114.9206 0.0000 8114.9206 8114.9206 0.0000 LINE MINIMIZER BRACKET: DX 7.10502e-07 1.54965e-07 DU -7.0929e-06 6.08691e-06 DUDX -4.185 -2.17375 -1.73508 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 1388.2554 1321.7899 2745.5165 134.6849 -38.6001 -1314.9693 0.0000 3878.2432 0.0000 8114.9206 0.0000 8114.9206 8114.9206 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 943.581 TO 0.943581 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 1389.7035 1320.2769 2752.0726 134.4655 -38.6195 -1315.8673 0.0000 3879.4725 0.0000 8121.5042 0.0000 8121.5042 8121.5042 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0028891 DU 0 6.58364 DUDX -943.581 -943.581 5489.91 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 1388.2960 1321.4490 2745.7037 134.5873 -38.6031 -1315.1338 0.0000 3878.4225 0.0000 8114.7217 0.0000 8114.7217 8114.7217 0.0000 LINE MINIMIZER BRACKET: DX 0.000422996 0.0024661 DU -0.198875 6.78252 DUDX -943.581 2.91773 5489.91 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 1388.2893 1321.4813 2745.6730 134.5960 -38.6028 -1315.1178 0.0000 3878.4046 0.0000 8114.7236 0.0000 8114.7236 8114.7236 0.0000 LINE MINIMIZER BRACKET: DX 4.22996e-05 0.0024661 DU -0.00186938 6.78252 DUDX -91.6488 2.91773 5489.91 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 1388.2953 1321.4522 2745.7005 134.5881 -38.6031 -1315.1322 0.0000 3878.4207 0.0000 8114.7217 0.0000 8114.7217 8114.7217 0.0000 LINE MINIMIZER BRACKET: DX 4.22996e-06 0.0024661 DU -3.17258e-06 6.78252 DUDX -6.53811 2.91773 5489.91 LINE MINIMIZER REDUCING GRADIENT FROM 839.688 TO 0.839688 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 1393.5083 1322.4374 2750.9010 135.1670 -38.6097 -1318.6577 0.0000 3879.6669 0.0000 8124.4132 0.0000 8124.4132 8124.4132 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00330902 DU 0 9.6915 DUDX -839.688 -839.688 6710.13 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 1388.7152 1321.4536 2745.4092 134.5830 -38.6039 -1315.5497 0.0000 3878.5590 0.0000 8114.5665 0.0000 8114.5665 8114.5665 0.0000 LINE MINIMIZER BRACKET: DX 0.000368654 0.00294037 DU -0.155204 9.84671 DUDX -839.688 -2.24216 6710.13 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 1389.0791 1321.4743 2745.3328 134.5914 -38.6046 -1315.8783 0.0000 3878.6695 0.0000 8114.6641 0.0000 8114.6641 8114.6641 0.0000 LINE MINIMIZER BRACKET: DX 0.000368654 0.000294037 DU -0.155204 0.0976192 DUDX -839.688 -2.24216 666.299 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 1388.7505 1321.4549 2745.3953 134.5833 -38.6040 -1315.5827 0.0000 3878.5701 0.0000 8114.5674 0.0000 8114.5674 8114.5674 0.0000 LINE MINIMIZER BRACKET: DX 0.000368654 2.94037e-05 DU -0.155204 0.000909159 DUDX -839.688 -2.24216 64.5874 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 1388.7188 1321.4538 2745.4077 134.5830 -38.6039 -1315.5530 0.0000 3878.5601 0.0000 8114.5665 0.0000 8114.5665 8114.5665 0.0000 LINE MINIMIZER BRACKET: DX 2.94037e-06 2.64633e-05 DU -1.89344e-06 0.000911053 DUDX -2.24216 4.44055 64.5874 LINE MINIMIZER REDUCING GRADIENT FROM 715.38 TO 0.71538 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 1384.8344 1320.1436 2753.7569 135.2718 -38.6092 -1309.4980 0.0000 3879.8313 0.0000 8125.7308 0.0000 8125.7308 8125.7308 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0039064 DU 0 11.1643 DUDX -715.38 -715.38 6425.62 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 1388.1527 1321.2036 2745.3854 134.5808 -38.6045 -1314.9779 0.0000 3878.6869 0.0000 8114.4268 0.0000 8114.4268 8114.4268 0.0000 LINE MINIMIZER BRACKET: DX 0.000391031 0.00351537 DU -0.139709 11.304 DUDX -715.38 0.74636 6425.62 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 1388.2076 1321.2274 2745.3790 134.5803 -38.6045 -1315.0357 0.0000 3878.6742 0.0000 8114.4282 0.0000 8114.4282 8114.4282 0.0000 LINE MINIMIZER BRACKET: DX 3.91031e-05 0.00351537 DU -0.00137185 11.304 DUDX -70.8533 0.74636 6425.62 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 1388.1582 1321.2059 2745.3846 134.5807 -38.6045 -1314.9837 0.0000 3878.6856 0.0000 8114.4268 0.0000 8114.4268 8114.4268 0.0000 LINE MINIMIZER BRACKET: DX 3.91031e-06 0.00351537 DU -1.46919e-05 11.304 DUDX -6.41348 0.74636 6425.62 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 1388.1533 1321.2038 2745.3853 134.5807 -38.6045 -1314.9785 0.0000 3878.6867 0.0000 8114.4268 0.0000 8114.4268 8114.4268 0.0000 LINE MINIMIZER BRACKET: DX 3.91031e-07 0.00351537 DU -3.11378e-06 11.304 DUDX 0.0303769 0.74636 6425.62 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 1388.1527 1321.2036 2745.3854 134.5808 -38.6045 -1314.9779 0.0000 3878.6869 0.0000 8114.4268 0.0000 8114.4268 8114.4268 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 606.12 TO 0.60612 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 1389.5159 1323.1919 2755.2199 134.5316 -38.6104 -1315.9585 0.0000 3879.9768 0.0000 8127.8672 0.0000 8127.8672 8127.8672 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00473705 DU 0 13.4404 DUDX -606.12 -606.12 6297.46 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 1388.0824 1321.2715 2745.3534 134.4954 -38.6052 -1315.1107 0.0000 3878.8153 0.0000 8114.3021 0.0000 8114.3021 8114.3021 0.0000 LINE MINIMIZER BRACKET: DX 0.000473705 0.00426334 DU -0.124662 13.565 DUDX -606.12 79.8927 6297.46 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 1388.0882 1321.2621 2745.3456 134.5044 -38.6052 -1315.0956 0.0000 3878.8003 0.0000 8114.2999 0.0000 8114.2999 8114.2999 0.0000 LINE MINIMIZER BRACKET: DX 0.000418546 5.51592e-05 DU -0.126862 0.00219935 DUDX -606.12 -0.030233 79.8927 LINE MINIMIZER REDUCING GRADIENT FROM 636.018 TO 0.636018 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 1394.6617 1322.1879 2755.8281 135.6679 -38.5897 -1319.8001 0.0000 3880.1267 0.0000 8130.0824 0.0000 8130.0824 8130.0824 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00463402 DU 0 15.7825 DUDX -636.018 -636.018 7424.35 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 1388.5204 1321.2041 2745.2010 134.5297 -38.6037 -1315.5904 0.0000 3878.9324 0.0000 8114.1935 0.0000 8114.1935 8114.1935 0.0000 LINE MINIMIZER BRACKET: DX 0.000463402 0.00417062 DU -0.106478 15.889 DUDX -636.018 176.252 7424.35 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 1388.4224 1321.2138 2745.2097 134.5225 -38.6040 -1315.4835 0.0000 3878.9037 0.0000 8114.1846 0.0000 8114.1846 8114.1846 0.0000 LINE MINIMIZER BRACKET: DX 0.000362823 0.000100579 DU -0.11534 0.00886227 DUDX -636.018 0.0768425 176.252 LINE MINIMIZER REDUCING GRADIENT FROM 608.318 TO 0.608318 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 1387.2478 1319.8757 2755.8229 135.2227 -38.6007 -1310.4392 0.0000 3880.2792 0.0000 8129.4086 0.0000 8129.4086 8129.4086 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0050013 DU 0 15.224 DUDX -608.318 -608.318 6706.48 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 1388.0697 1320.9241 2745.1497 134.5005 -38.6038 -1315.0181 0.0000 3879.0406 0.0000 8114.0626 0.0000 8114.0626 8114.0626 0.0000 LINE MINIMIZER BRACKET: DX 0.00050013 0.00450117 DU -0.121948 15.3459 DUDX -608.318 120.681 6706.48 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 1388.1245 1320.9696 2745.1424 134.5027 -38.6038 -1315.0957 0.0000 3879.0179 0.0000 8114.0576 0.0000 8114.0576 8114.0576 0.0000 LINE MINIMIZER BRACKET: DX 0.00041734 8.27904e-05 DU -0.12694 0.00499204 DUDX -608.318 -0.0205619 120.681 LINE MINIMIZER REDUCING GRADIENT FROM 594.781 TO 0.594781 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 1388.1433 1322.5493 2754.5738 135.3015 -38.5805 -1313.2338 0.0000 3880.4761 0.0000 8129.2297 0.0000 8129.2297 8129.2297 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0053237 DU 0 15.172 DUDX -594.781 -594.781 6297.63 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 1387.9110 1320.9689 2744.9417 134.4919 -38.6016 -1314.9507 0.0000 3879.1630 0.0000 8113.9241 0.0000 8113.9241 8113.9241 0.0000 LINE MINIMIZER BRACKET: DX 0.00053237 0.00479133 DU -0.133534 15.3055 DUDX -594.781 93.2267 6297.63 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 1387.9371 1320.9669 2744.9540 134.4922 -38.6019 -1314.9709 0.0000 3879.1434 0.0000 8113.9208 0.0000 8113.9208 8113.9208 0.0000 LINE MINIMIZER BRACKET: DX 0.000460243 7.21265e-05 DU -0.136888 0.00335469 DUDX -594.781 -0.00931356 93.2267 LINE MINIMIZER REDUCING GRADIENT FROM 756.929 TO 0.756929 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 1394.0707 1321.3752 2755.4519 134.5892 -38.6026 -1320.6868 0.0000 3880.6772 0.0000 8126.8747 0.0000 8126.8747 8126.8747 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0043347 DU 0 12.954 DUDX -756.929 -756.929 6733.07 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 1388.3409 1320.8575 2745.0294 134.4182 -38.6021 -1315.5863 0.0000 3879.2976 0.0000 8113.7550 0.0000 8113.7550 8113.7550 0.0000 LINE MINIMIZER BRACKET: DX 0.000438017 0.00389669 DU -0.165713 13.1197 DUDX -756.929 0.250739 6733.07 LINE MINIMIZER REDUCING GRADIENT FROM 732.151 TO 0.732151 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 1387.1096 1321.9304 2752.9705 135.0738 -38.5786 -1312.0187 0.0000 3880.8954 0.0000 8127.3823 0.0000 8127.3823 8127.3823 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00463462 DU 0 13.6272 DUDX -732.151 -732.151 6625.34 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 1388.0134 1320.8247 2744.7816 134.3941 -38.5999 -1315.2851 0.0000 3879.4565 0.0000 8113.5854 0.0000 8113.5854 8113.5854 0.0000 LINE MINIMIZER BRACKET: DX 0.000463462 0.00417116 DU -0.169653 13.7969 DUDX -732.151 0.1478 6625.34 LINE MINIMIZER REDUCING GRADIENT FROM 840.09 TO 0.84009 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 1386.1493 1321.4929 2754.0774 135.9369 -38.5927 -1312.8635 0.0000 3881.0998 0.0000 8127.3001 0.0000 8127.3001 8127.3001 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00413938 DU 0 13.7148 DUDX -840.09 -840.09 7450.85 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 1387.5916 1320.7485 2744.6771 134.4594 -38.5994 -1315.0889 0.0000 3879.6218 0.0000 8113.4102 0.0000 8113.4102 8113.4102 0.0000 LINE MINIMIZER BRACKET: DX 0.000418635 0.00372075 DU -0.175241 13.89 DUDX -840.09 2.71679 7450.85 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 1387.6315 1320.7547 2744.6769 134.4519 -38.5994 -1315.1090 0.0000 3879.6052 0.0000 8113.4118 0.0000 8113.4118 8113.4118 0.0000 LINE MINIMIZER BRACKET: DX 4.18635e-05 0.00372075 DU -0.00163606 13.89 DUDX -81.5188 2.71679 7450.85 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 1387.5956 1320.7491 2744.6770 134.4586 -38.5994 -1315.0909 0.0000 3879.6201 0.0000 8113.4101 0.0000 8113.4101 8113.4101 0.0000 LINE MINIMIZER BRACKET: DX 3.76771e-05 4.18635e-06 DU -0.00164318 7.11491e-06 DUDX -81.5188 -5.70632 2.71679 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 1387.5941 1320.7489 2744.6770 134.4589 -38.5994 -1315.0902 0.0000 3879.6208 0.0000 8113.4101 0.0000 8113.4101 8113.4101 0.0000 LINE MINIMIZER BRACKET: DX 1.61282e-06 2.57353e-06 DU -4.9318e-06 1.20467e-05 DUDX -5.70632 -2.46125 2.71679 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 1387.5936 1320.7488 2744.6770 134.4590 -38.5994 -1315.0899 0.0000 3879.6209 0.0000 8113.4101 0.0000 8113.4101 8113.4101 0.0000 LINE MINIMIZER BRACKET: DX 1.61282e-06 4.43424e-07 DU -4.9318e-06 4.80142e-06 DUDX -5.70632 -2.46125 -1.56906 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 1387.5941 1320.7489 2744.6770 134.4589 -38.5994 -1315.0902 0.0000 3879.6208 0.0000 8113.4101 0.0000 8113.4101 8113.4101 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 807.238 TO 0.807238 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 1395.0021 1323.5653 2755.4622 133.5269 -38.5943 -1322.3692 0.0000 3881.3131 0.0000 8127.9061 0.0000 8127.9061 8127.9061 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00443659 DU 0 14.496 DUDX -807.238 -807.238 7345.94 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 1388.1286 1320.8920 2744.6242 134.2692 -38.5990 -1315.8717 0.0000 3879.7891 0.0000 8113.2325 0.0000 8113.2325 8113.2325 0.0000 LINE MINIMIZER BRACKET: DX 0.000443659 0.00399293 DU -0.177624 14.6736 DUDX -807.238 6.60761 7345.94 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 1388.0731 1320.8763 2744.6182 134.2872 -38.5990 -1315.7941 0.0000 3879.7722 0.0000 8113.2340 0.0000 8113.2340 8113.2340 0.0000 LINE MINIMIZER BRACKET: DX 4.43659e-05 0.00399293 DU -0.00150718 14.6736 DUDX -74.8101 6.60761 7345.94 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 1388.1231 1320.8904 2744.6235 134.2710 -38.5990 -1315.8639 0.0000 3879.7874 0.0000 8113.2325 0.0000 8113.2325 8113.2325 0.0000 LINE MINIMIZER BRACKET: DX 3.99293e-05 4.43659e-06 DU -0.0015262 1.90224e-05 DUDX -74.8101 -1.53449 6.60761 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 1388.1238 1320.8906 2744.6236 134.2708 -38.5990 -1315.8649 0.0000 3879.7876 0.0000 8113.2325 0.0000 8113.2325 8113.2325 0.0000 LINE MINIMIZER BRACKET: DX 3.99293e-05 5.8466e-07 DU -0.0015262 7.46506e-06 DUDX -74.8101 -1.53449 -0.461516 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 1388.1231 1320.8904 2744.6235 134.2710 -38.5990 -1315.8639 0.0000 3879.7874 0.0000 8113.2325 0.0000 8113.2325 8113.2325 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 846.133 TO 0.846133 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 1386.3518 1319.9430 2753.2986 135.6500 -38.5763 -1312.2702 0.0000 3881.5201 0.0000 8125.9171 0.0000 8125.9171 8125.9171 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00434 DU 0 12.6846 DUDX -846.133 -846.133 6685.73 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 1387.6882 1320.6225 2744.5273 134.3370 -38.5966 -1315.5323 0.0000 3879.9808 0.0000 8113.0267 0.0000 8113.0267 8113.0267 0.0000 LINE MINIMIZER BRACKET: DX 0.00048718 0.00385282 DU -0.205812 12.8904 DUDX -846.133 1.12906 6685.73 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 1387.7290 1320.6474 2744.5247 134.3294 -38.5969 -1315.5663 0.0000 3879.9614 0.0000 8113.0287 0.0000 8113.0287 8113.0287 0.0000 LINE MINIMIZER BRACKET: DX 4.8718e-05 0.00385282 DU -0.00200774 12.8904 DUDX -83.577 1.12906 6685.73 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 1387.6922 1320.6249 2744.5269 134.3362 -38.5967 -1315.5357 0.0000 3879.9788 0.0000 8113.0267 0.0000 8113.0267 8113.0267 0.0000 LINE MINIMIZER BRACKET: DX 4.8718e-06 0.00385282 DU -1.34196e-05 12.8904 DUDX -7.34136 1.12906 6685.73 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 1387.6888 1320.6228 2744.5272 134.3368 -38.5967 -1315.5328 0.0000 3879.9805 0.0000 8113.0267 0.0000 8113.0267 8113.0267 0.0000 LINE MINIMIZER BRACKET: DX 7.08176e-07 0.00385282 DU -2.08297e-06 12.8904 DUDX -0.102216 1.12906 6685.73 LINE MINIMIZER REDUCING GRADIENT FROM 1017.92 TO 1.01792 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 1387.0448 1322.2224 2753.7150 134.0260 -38.5640 -1314.3153 0.0000 3881.7563 0.0000 8125.8853 0.0000 8125.8853 8125.8853 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00368528 DU 0 12.8586 DUDX -1017.92 -1017.92 7990.46 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 1387.4026 1320.6410 2744.4117 134.2069 -38.5932 -1315.4340 0.0000 3880.1799 0.0000 8112.8150 0.0000 8112.8150 8112.8150 0.0000 LINE MINIMIZER BRACKET: DX 0.000416158 0.00326912 DU -0.211724 13.0703 DUDX -1017.92 0.345018 7990.46 LINE MINIMIZER REDUCING GRADIENT FROM 970.339 TO 0.970339 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 1391.8412 1324.2228 2753.4083 135.2404 -38.5776 -1320.6914 0.0000 3882.0062 0.0000 8127.4498 0.0000 8127.4498 8127.4498 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00396834 DU 0 14.6349 DUDX -970.339 -970.339 8335.16 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 1387.6146 1320.8509 2744.1972 134.2193 -38.5917 -1316.0444 0.0000 3880.3689 0.0000 8112.6148 0.0000 8112.6148 8112.6148 0.0000 LINE MINIMIZER BRACKET: DX 0.000413313 0.00355502 DU -0.200158 14.835 DUDX -970.339 1.69086 8335.16 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 1387.5908 1320.8282 2744.2065 134.2170 -38.5919 -1315.9840 0.0000 3880.3500 0.0000 8112.6167 0.0000 8112.6167 8112.6167 0.0000 LINE MINIMIZER BRACKET: DX 4.13313e-05 0.00355502 DU -0.00193942 14.835 DUDX -95.4853 1.69086 8335.16 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 1387.6122 1320.8487 2744.1980 134.2190 -38.5917 -1316.0384 0.0000 3880.3670 0.0000 8112.6148 0.0000 8112.6148 8112.6148 0.0000 LINE MINIMIZER BRACKET: DX 4.13313e-06 0.00355502 DU -1.22695e-05 14.835 DUDX -8.0265 1.69086 8335.16 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 1387.6142 1320.8505 2744.1973 134.2192 -38.5917 -1316.0433 0.0000 3880.3686 0.0000 8112.6148 0.0000 8112.6148 8112.6148 0.0000 LINE MINIMIZER BRACKET: DX 3.3832e-06 7.49935e-07 DU -2.44837e-05 1.22142e-05 DUDX -8.0265 -0.0723027 1.69086 LINE MINIMIZER REDUCING GRADIENT FROM 874.921 TO 0.874921 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 1387.5791 1320.8359 2757.6121 133.9656 -38.5655 -1313.6630 0.0000 3882.2718 0.0000 8130.0361 0.0000 8130.0361 8130.0361 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00455119 DU 0 17.4213 DUDX -874.921 -874.921 8506.12 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 1387.3380 1320.6866 2744.2180 134.0859 -38.5893 -1315.8653 0.0000 3880.5577 0.0000 8112.4315 0.0000 8112.4315 8112.4315 0.0000 LINE MINIMIZER BRACKET: DX 0.000455119 0.00409607 DU -0.183261 17.6045 DUDX -874.921 69.4057 8506.12 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 1387.3629 1320.7014 2744.2026 134.0981 -38.5895 -1315.8837 0.0000 3880.5388 0.0000 8112.4305 0.0000 8112.4305 8112.4305 0.0000 LINE MINIMIZER BRACKET: DX 0.000409607 4.55119e-05 DU -0.184269 0.00100825 DUDX -874.921 -24.9742 69.4057 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 1387.3562 1320.6974 2744.2064 134.0948 -38.5895 -1315.8789 0.0000 3880.5438 0.0000 8112.4304 0.0000 8112.4304 8112.4304 0.0000 LINE MINIMIZER BRACKET: DX 1.2059e-05 3.34529e-05 DU -0.000155511 0.00116376 DUDX -24.9742 0.0341072 69.4057 LINE MINIMIZER REDUCING GRADIENT FROM 958.54 TO 0.95854 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 1388.2733 1321.6196 2757.2145 134.8704 -38.5609 -1315.4200 0.0000 3882.5266 0.0000 8130.5237 0.0000 8130.5237 8130.5237 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00429852 DU 0 18.0933 DUDX -958.54 -958.54 9430.78 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 1387.2089 1320.6263 2744.0659 134.0600 -38.5868 -1315.8765 0.0000 3880.7408 0.0000 8112.2385 0.0000 8112.2385 8112.2385 0.0000 LINE MINIMIZER BRACKET: DX 0.000429852 0.00386867 DU -0.191919 18.2852 DUDX -958.54 66.0735 9430.78 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 1387.2212 1320.6318 2744.0657 134.0624 -38.5871 -1315.8772 0.0000 3880.7211 0.0000 8112.2378 0.0000 8112.2378 8112.2378 0.0000 LINE MINIMIZER BRACKET: DX 0.000386867 4.29852e-05 DU -0.192556 0.000637437 DUDX -958.54 -36.511 66.0735 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 1387.2168 1320.6298 2744.0654 134.0615 -38.5870 -1315.8769 0.0000 3880.7281 0.0000 8112.2375 0.0000 8112.2375 8112.2375 0.0000 LINE MINIMIZER BRACKET: DX 1.52847e-05 2.77006e-05 DU -0.000273742 0.000911179 DUDX -36.511 -0.0373533 66.0735 LINE MINIMIZER REDUCING GRADIENT FROM 1070.77 TO 1.07077 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 1391.4397 1322.0813 2755.0067 134.7065 -38.5321 -1319.3309 0.0000 3882.8034 0.0000 8128.1746 0.0000 8128.1746 8128.1746 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0039843 DU 0 15.937 DUDX -1070.77 -1070.77 9050 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 1387.3782 1320.5948 2743.9684 134.0237 -38.5814 -1316.3164 0.0000 3880.9458 0.0000 8112.0130 0.0000 8112.0130 8112.0130 0.0000 LINE MINIMIZER BRACKET: DX 0.000420676 0.00356363 DU -0.224518 16.1616 DUDX -1070.77 3.13258 9050 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 1387.3591 1320.5963 2743.9647 134.0264 -38.5820 -1316.2733 0.0000 3880.9240 0.0000 8112.0151 0.0000 8112.0151 8112.0151 0.0000 LINE MINIMIZER BRACKET: DX 4.20676e-05 0.00356363 DU -0.00212665 16.1616 DUDX -104.203 3.13258 9050 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 1387.3763 1320.5949 2743.9679 134.0240 -38.5815 -1316.3121 0.0000 3880.9436 0.0000 8112.0130 0.0000 8112.0130 8112.0130 0.0000 LINE MINIMIZER BRACKET: DX 4.20676e-06 0.00356363 DU -4.79606e-06 16.1616 DUDX -7.60047 3.13258 9050 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 1387.3775 1320.5948 2743.9682 134.0238 -38.5814 -1316.3148 0.0000 3880.9450 0.0000 8112.0130 0.0000 8112.0130 8112.0130 0.0000 LINE MINIMIZER BRACKET: DX 2.66463e-06 1.54213e-06 DU -1.27093e-05 7.91329e-06 DUDX -7.60047 -0.801971 3.13258 LINE MINIMIZER REDUCING GRADIENT FROM 1075.82 TO 1.07582 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 1388.5233 1322.8318 2757.1608 134.6067 -38.5357 -1315.4916 0.0000 3883.1107 0.0000 8132.2061 0.0000 8132.2061 8132.2061 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00412596 DU 0 20.1931 DUDX -1075.82 -1075.82 10878.7 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 1387.1998 1320.6173 2743.7488 133.9524 -38.5771 -1316.2863 0.0000 3881.1600 0.0000 8111.8149 0.0000 8111.8149 8111.8149 0.0000 LINE MINIMIZER BRACKET: DX 0.000412596 0.00371336 DU -0.198124 20.3912 DUDX -1075.82 115.61 10878.7 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 1387.2147 1320.6130 2743.7554 133.9582 -38.5775 -1316.2897 0.0000 3881.1385 0.0000 8111.8126 0.0000 8111.8126 8111.8126 0.0000 LINE MINIMIZER BRACKET: DX 0.000371336 4.12596e-05 DU -0.200438 0.0023134 DUDX -1075.82 -3.58029 115.61 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 1387.2132 1320.6134 2743.7546 133.9576 -38.5775 -1316.2893 0.0000 3881.1407 0.0000 8111.8126 0.0000 8111.8126 8111.8126 0.0000 LINE MINIMIZER BRACKET: DX 0.000371336 4.12596e-06 DU -0.200438 6.63891e-06 DUDX -1075.82 -3.58029 8.33826 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 1387.2142 1320.6132 2743.7551 133.9580 -38.5775 -1316.2896 0.0000 3881.1393 0.0000 8111.8126 0.0000 8111.8126 8111.8126 0.0000 LINE MINIMIZER BRACKET: DX 0.000371336 1.42331e-06 DU -0.200438 5.91427e-06 DUDX -1075.82 -3.58029 0.53118 LINE MINIMIZER REDUCING GRADIENT FROM 868.297 TO 0.868297 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 1388.8898 1320.1355 2763.5870 135.0936 -38.5398 -1314.0652 0.0000 3883.4363 0.0000 8138.5372 0.0000 8138.5372 8138.5372 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00538471 DU 0 26.7246 DUDX -868.297 -868.297 10763.1 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 1387.0044 1320.3231 2743.7857 133.9115 -38.5740 -1316.1576 0.0000 3881.3673 0.0000 8111.6603 0.0000 8111.6603 8111.6603 0.0000 LINE MINIMIZER BRACKET: DX 0.000538471 0.00484624 DU -0.152252 26.8769 DUDX -868.297 302.684 10763.1 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 1387.0506 1320.3929 2743.7359 133.9201 -38.5749 -1316.1936 0.0000 3881.3083 0.0000 8111.6393 0.0000 8111.6393 8111.6393 0.0000 LINE MINIMIZER BRACKET: DX 0.000399269 0.000139202 DU -0.173297 0.0210448 DUDX -868.297 0.115246 302.684 LINE MINIMIZER REDUCING GRADIENT FROM 846.188 TO 0.846188 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 1390.1220 1323.9807 2759.7817 133.4176 -38.5346 -1317.3783 0.0000 3883.6495 0.0000 8135.0386 0.0000 8135.0386 8135.0386 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00560694 DU 0 23.3993 DUDX -846.188 -846.188 9189.8 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 1386.9710 1320.5082 2743.6733 133.7267 -38.5712 -1316.4025 0.0000 3881.5407 0.0000 8111.4462 0.0000 8111.4462 8111.4462 0.0000 LINE MINIMIZER BRACKET: DX 0.000560694 0.00504625 DU -0.193118 23.5924 DUDX -846.188 157.588 9189.8 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 1386.9778 1320.4866 2743.6586 133.7549 -38.5718 -1316.3710 0.0000 3881.5042 0.0000 8111.4392 0.0000 8111.4392 8111.4392 0.0000 LINE MINIMIZER BRACKET: DX 0.00047269 8.80041e-05 DU -0.200057 0.00693898 DUDX -846.188 -0.0139802 157.588 LINE MINIMIZER REDUCING GRADIENT FROM 939.442 TO 0.939442 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 1386.9773 1321.4542 2761.4952 135.9972 -38.5121 -1315.2263 0.0000 3883.8960 0.0000 8136.0816 0.0000 8136.0816 8136.0816 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00511067 DU 0 24.6423 DUDX -939.442 -939.442 10542.4 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 1386.6224 1320.3304 2743.6232 133.8269 -38.5661 -1316.3235 0.0000 3881.7416 0.0000 8111.2549 0.0000 8111.2549 8111.2549 0.0000 LINE MINIMIZER BRACKET: DX 0.000511067 0.0045996 DU -0.18429 24.8266 DUDX -939.442 218.011 10542.4 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 1386.6833 1320.3556 2743.5987 133.8108 -38.5672 -1316.3335 0.0000 3881.6968 0.0000 8111.2444 0.0000 8111.2444 8111.2444 0.0000 LINE MINIMIZER BRACKET: DX 0.000414786 9.62812e-05 DU -0.194806 0.0105166 DUDX -939.442 0.0489496 218.011 LINE MINIMIZER REDUCING GRADIENT FROM 914.292 TO 0.914292 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 1391.4030 1321.9134 2760.5944 134.2244 -38.5079 -1316.8390 0.0000 3884.1341 0.0000 8136.9224 0.0000 8136.9224 8136.9224 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00530825 DU 0 25.6779 DUDX -914.292 -914.292 10576.8 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 1386.7818 1320.2585 2743.4359 133.6951 -38.5616 -1316.4840 0.0000 3881.9387 0.0000 8111.0644 0.0000 8111.0644 8111.0644 0.0000 LINE MINIMIZER BRACKET: DX 0.000530825 0.00477742 DU -0.179998 25.8579 DUDX -914.292 236.367 10576.8 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 1386.7548 1320.2738 2743.4356 133.7160 -38.5627 -1316.4549 0.0000 3881.8890 0.0000 8111.0515 0.0000 8111.0515 8111.0515 0.0000 LINE MINIMIZER BRACKET: DX 0.000421808 0.000109017 DU -0.192879 0.0128811 DUDX -914.292 -0.0829674 236.367 LINE MINIMIZER REDUCING GRADIENT FROM 853.181 TO 0.853181 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 1389.5771 1321.5400 2761.8108 136.0171 -38.4974 -1317.6301 0.0000 3884.3750 0.0000 8137.1926 0.0000 8137.1926 8137.1926 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0057461 DU 0 26.141 DUDX -853.181 -853.181 9892.75 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 1386.6474 1320.1281 2743.4101 133.7918 -38.5565 -1316.6822 0.0000 3882.1356 0.0000 8110.8743 0.0000 8110.8743 8110.8743 0.0000 LINE MINIMIZER BRACKET: DX 0.00057461 0.00517149 DU -0.177245 26.3183 DUDX -853.181 235.88 9892.75 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 1386.6633 1320.1546 2743.3800 133.7725 -38.5579 -1316.6350 0.0000 3882.0822 0.0000 8110.8596 0.0000 8110.8596 8110.8596 0.0000 LINE MINIMIZER BRACKET: DX 0.000450112 0.000124498 DU -0.191932 0.0146865 DUDX -853.181 0.121502 235.88 LINE MINIMIZER REDUCING GRADIENT FROM 904.381 TO 0.904381 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 1384.6300 1323.2311 2764.1888 132.8015 -38.5447 -1311.4635 0.0000 3884.5944 0.0000 8139.4377 0.0000 8139.4377 8139.4377 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00545999 DU 0 28.5781 DUDX -904.381 -904.381 11345.1 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 1386.0491 1320.1777 2743.3964 133.5053 -38.5569 -1316.2015 0.0000 3882.3314 0.0000 8110.7015 0.0000 8110.7015 8110.7015 0.0000 LINE MINIMIZER BRACKET: DX 0.000545999 0.00491399 DU -0.158141 28.7362 DUDX -904.381 325.443 11345.1 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 1386.2027 1320.1654 2743.3473 133.5723 -38.5572 -1316.3180 0.0000 3882.2654 0.0000 8110.6780 0.0000 8110.6780 8110.6780 0.0000 LINE MINIMIZER BRACKET: DX 0.000401553 0.000144446 DU -0.181622 0.0234814 DUDX -904.381 -0.0919681 325.443 LINE MINIMIZER REDUCING GRADIENT FROM 778.116 TO 0.778116 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 1399.5410 1320.1291 2766.3267 136.0925 -38.5187 -1324.6269 0.0000 3884.7946 0.0000 8143.7384 0.0000 8143.7384 8143.7384 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0063897 DU 0 33.0604 DUDX -778.116 -778.116 11077.4 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 1387.0729 1319.8504 2743.3423 133.6282 -38.5537 -1317.2929 0.0000 3882.5163 0.0000 8110.5635 0.0000 8110.5635 8110.5635 0.0000 LINE MINIMIZER BRACKET: DX 0.00063897 0.00575073 DU -0.114447 33.1749 DUDX -778.116 419.562 11077.4 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 1386.7563 1319.9529 2743.2851 133.6037 -38.5549 -1316.9549 0.0000 3882.4284 0.0000 8110.5166 0.0000 8110.5166 8110.5166 0.0000 LINE MINIMIZER BRACKET: DX 0.000415068 0.000223901 DU -0.161431 0.0469843 DUDX -778.116 0.127569 419.562 LINE MINIMIZER REDUCING GRADIENT FROM 735.072 TO 0.735072 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 1390.0269 1321.4444 2766.9767 134.7631 -38.5344 -1314.9932 0.0000 3884.9639 0.0000 8144.6473 0.0000 8144.6473 8144.6473 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00680183 DU 0 34.1308 DUDX -735.072 -735.072 10785.6 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 1386.5710 1319.7709 2743.2826 133.5219 -38.5532 -1316.8664 0.0000 3882.6798 0.0000 8110.4066 0.0000 8110.4066 8110.4066 0.0000 LINE MINIMIZER BRACKET: DX 0.000680183 0.00612165 DU -0.109919 34.2407 DUDX -735.072 412.226 10785.6 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 1386.6245 1319.8278 2743.2231 133.5462 -38.5538 -1316.9009 0.0000 3882.5895 0.0000 8110.3563 0.0000 8110.3563 8110.3563 0.0000 LINE MINIMIZER BRACKET: DX 0.000435869 0.000244315 DU -0.16025 0.050331 DUDX -735.072 -0.089334 412.226 LINE MINIMIZER REDUCING GRADIENT FROM 783.124 TO 0.783124 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 1383.4446 1321.9391 2769.8414 135.6289 -38.4978 -1309.9113 0.0000 3885.1411 0.0000 8147.5860 0.0000 8147.5860 8147.5860 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00642285 DU 0 37.2297 DUDX -783.124 -783.124 12335.3 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 1385.8103 1319.7109 2743.2179 133.5456 -38.5486 -1316.3011 0.0000 3882.8425 0.0000 8110.2775 0.0000 8110.2775 8110.2775 0.0000 LINE MINIMIZER BRACKET: DX 0.000642285 0.00578057 DU -0.0788067 37.3085 DUDX -783.124 537.644 12335.3 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 1386.1285 1319.7497 2743.1480 133.5403 -38.5507 -1316.5479 0.0000 3882.7394 0.0000 8110.2072 0.0000 8110.2072 8110.2072 0.0000 LINE MINIMIZER BRACKET: DX 0.000380814 0.000261471 DU -0.149096 0.0702895 DUDX -783.124 0.0865174 537.644 LINE MINIMIZER REDUCING GRADIENT FROM 765.044 TO 0.765044 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 1396.6619 1322.9408 2768.4539 134.7693 -38.4994 -1322.7070 0.0000 3885.2886 0.0000 8146.9081 0.0000 8146.9081 8146.9081 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00656699 DU 0 36.7009 DUDX -765.044 -765.044 11975.1 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 1386.6245 1319.7224 2743.1552 133.4636 -38.5460 -1317.2922 0.0000 3882.9922 0.0000 8110.1198 0.0000 8110.1198 8110.1198 0.0000 LINE MINIMIZER BRACKET: DX 0.000656699 0.00591029 DU -0.0874036 36.7883 DUDX -765.044 499.245 11975.1 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 1386.4139 1319.7240 2743.0859 133.4886 -38.5479 -1317.0018 0.0000 3882.8924 0.0000 8110.0551 0.0000 8110.0551 8110.0551 0.0000 LINE MINIMIZER BRACKET: DX 0.000397461 0.000259238 DU -0.152091 0.0646869 DUDX -765.044 -0.0962345 499.245 LINE MINIMIZER REDUCING GRADIENT FROM 685.907 TO 0.685907 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 1393.7162 1322.1904 2773.9346 134.5762 -38.4852 -1318.5948 0.0000 3885.4328 0.0000 8152.7703 0.0000 8152.7703 8152.7703 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00721571 DU 0 42.7151 DUDX -685.907 -685.907 12462.1 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 1386.5879 1319.6100 2743.1191 133.3634 -38.5419 -1317.2418 0.0000 3883.1443 0.0000 8110.0410 0.0000 8110.0410 8110.0410 0.0000 LINE MINIMIZER BRACKET: DX 0.000721571 0.00649414 DU -0.0140991 42.7292 DUDX -685.907 646.24 12462.1 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 1386.4880 1319.6554 2743.0171 133.4176 -38.5448 -1317.1275 0.0000 3883.0220 0.0000 8109.9278 0.0000 8109.9278 8109.9278 0.0000 LINE MINIMIZER BRACKET: DX 0.000371374 0.000350197 DU -0.127302 0.113203 DUDX -685.907 0.15403 646.24 LINE MINIMIZER REDUCING GRADIENT FROM 635.572 TO 0.635572 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 1378.8231 1322.6268 2768.3996 137.1311 -38.4873 -1304.4645 0.0000 3885.5490 0.0000 8149.5778 0.0000 8149.5778 8149.5778 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00765311 DU 0 39.65 DUDX -635.572 -635.572 11013.3 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 1385.1632 1319.5710 2742.8729 133.5726 -38.5394 -1316.0280 0.0000 3883.2726 0.0000 8109.8850 0.0000 8109.8850 8109.8850 0.0000 LINE MINIMIZER BRACKET: DX 0.000765311 0.0068878 DU -0.0427861 39.6928 DUDX -635.572 523.974 11013.3 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 1385.7465 1319.5986 2742.8645 133.4966 -38.5418 -1316.5293 0.0000 3883.1593 0.0000 8109.7945 0.0000 8109.7945 8109.7945 0.0000 LINE MINIMIZER BRACKET: DX 0.000419548 0.000345763 DU -0.133368 0.0905823 DUDX -635.572 -0.0883977 523.974 LINE MINIMIZER REDUCING GRADIENT FROM 645.984 TO 0.645984 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 1394.2059 1321.7217 2769.7696 134.0272 -38.4720 -1319.8877 0.0000 3885.6842 0.0000 8147.0487 0.0000 8147.0487 8147.0487 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00740258 DU 0 37.2543 DUDX -645.984 -645.984 10681.9 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 1386.1004 1319.4334 2742.9642 133.3425 -38.5352 -1316.9770 0.0000 3883.4098 0.0000 8109.7380 0.0000 8109.7380 8109.7380 0.0000 LINE MINIMIZER BRACKET: DX 0.000740258 0.00666232 DU -0.0564473 37.3107 DUDX -645.984 493.373 10681.9 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 1385.9337 1319.4946 2742.8499 133.4036 -38.5381 -1316.7861 0.0000 3883.3012 0.0000 8109.6589 0.0000 8109.6589 8109.6589 0.0000 LINE MINIMIZER BRACKET: DX 0.000419677 0.000320581 DU -0.135532 0.0790851 DUDX -645.984 -0.00745041 493.373 LINE MINIMIZER REDUCING GRADIENT FROM 654.513 TO 0.654513 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 1401.6184 1321.0221 2766.5178 136.0642 -38.4737 -1325.3900 0.0000 3885.8103 0.0000 8147.1692 0.0000 8147.1692 8147.1692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00718231 DU 0 37.5103 DUDX -654.513 -654.513 11094.2 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 1386.9603 1319.2402 2742.7043 133.4481 -38.5319 -1317.7604 0.0000 3883.5501 0.0000 8109.6108 0.0000 8109.6108 8109.6108 0.0000 LINE MINIMIZER BRACKET: DX 0.000718231 0.00646408 DU -0.0481277 37.5584 DUDX -654.513 520.635 11094.2 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 1386.4907 1319.3418 2742.6999 133.4223 -38.5347 -1317.3319 0.0000 3883.4398 0.0000 8109.5280 0.0000 8109.5280 8109.5280 0.0000 LINE MINIMIZER BRACKET: DX 0.000400065 0.000318166 DU -0.130932 0.0828043 DUDX -654.513 -0.00878691 520.635 LINE MINIMIZER REDUCING GRADIENT FROM 553.013 TO 0.553013 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 1376.2642 1317.2024 2776.0924 135.5698 -38.4736 -1296.9953 0.0000 3885.9256 0.0000 8155.5856 0.0000 8155.5856 8155.5856 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0083449 DU 0 46.0576 DUDX -553.013 -553.013 11554.6 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 1384.8583 1318.6989 2742.9643 133.3897 -38.5288 -1315.4933 0.0000 3883.6864 0.0000 8109.5756 0.0000 8109.5756 8109.5756 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00083449 DU 0 0.0476128 DUDX -553.013 -553.013 666.901 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 1385.7341 1319.0386 2742.7343 133.4007 -38.5320 -1316.5039 0.0000 3883.5515 0.0000 8109.4234 0.0000 8109.4234 8109.4234 0.0000 LINE MINIMIZER BRACKET: DX 0.000378222 0.000456267 DU -0.104567 0.15218 DUDX -553.013 0.0468703 666.901 LINE MINIMIZER REDUCING GRADIENT FROM 428.06 TO 0.42806 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 1398.8780 1322.1708 2771.3335 137.9368 -38.4535 -1320.8291 0.0000 3885.9899 0.0000 8157.0264 0.0000 8157.0264 8157.0264 0.0000 LINE MINIMIZER BRACKET: DX 0 0.010553 DU 0 47.603 DUDX -428.06 -428.06 9449.75 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 1386.3090 1318.8920 2742.4754 133.5820 -38.5244 -1317.0353 0.0000 3883.7934 0.0000 8109.4921 0.0000 8109.4921 8109.4921 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010553 DU 0 0.0686726 DUDX -428.06 -428.06 558.413 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 1385.9634 1318.9625 2742.5370 133.4719 -38.5287 -1316.7372 0.0000 3883.6565 0.0000 8109.3254 0.0000 8109.3254 8109.3254 0.0000 LINE MINIMIZER BRACKET: DX 0.00045802 0.000597277 DU -0.0980421 0.166715 DUDX -428.06 -0.0568248 558.413 LINE MINIMIZER REDUCING GRADIENT FROM 422.976 TO 0.422976 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 1406.8586 1316.3547 2785.1373 135.0065 -38.4691 -1329.3478 0.0000 3886.0680 0.0000 8161.6082 0.0000 8161.6082 8161.6082 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0104766 DU 0 52.2829 DUDX -422.976 -422.976 10300.3 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 1387.3890 1318.2625 2743.2293 133.3462 -38.5230 -1318.1406 0.0000 3883.8957 0.0000 8109.4590 0.0000 8109.4590 8109.4590 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104766 DU 0 0.133637 DUDX -422.976 -422.976 677.146 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 1386.4936 1318.6820 2742.7067 133.4163 -38.5265 -1317.2801 0.0000 3883.7483 0.0000 8109.2403 0.0000 8109.2403 8109.2403 0.0000 LINE MINIMIZER BRACKET: DX 0.000402461 0.000645202 DU -0.0850326 0.218669 DUDX -422.976 0.318173 677.146 LINE MINIMIZER REDUCING GRADIENT FROM 442.404 TO 0.442404 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 1380.0666 1323.2001 2767.1262 136.9624 -38.4673 -1302.9654 0.0000 3886.1442 0.0000 8152.0667 0.0000 8152.0667 8152.0667 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00982918 DU 0 42.8264 DUDX -442.404 -442.404 9189.18 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 1385.2078 1318.7044 2742.3131 133.5360 -38.5209 -1315.9543 0.0000 3883.9860 0.0000 8109.2721 0.0000 8109.2721 8109.2721 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000982918 DU 0 0.0317816 DUDX -442.404 -442.404 508.044 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 1385.8767 1318.6806 2742.4462 133.4656 -38.5239 -1316.6652 0.0000 3883.8590 0.0000 8109.1389 0.0000 8109.1389 8109.1389 0.0000 LINE MINIMIZER BRACKET: DX 0.000457986 0.000524932 DU -0.10141 0.133191 DUDX -442.404 -0.271682 508.044 LINE MINIMIZER REDUCING GRADIENT FROM 491.15 TO 0.49115 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 1387.6227 1318.0949 2776.0528 133.8061 -38.4871 -1315.1573 0.0000 3886.2645 0.0000 8148.1967 0.0000 8148.1967 8148.1967 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00871782 DU 0 39.0577 DUDX -491.15 -491.15 9356.33 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 1385.5925 1318.2788 2743.0135 133.2853 -38.5205 -1316.5959 0.0000 3884.0977 0.0000 8109.1513 0.0000 8109.1513 8109.1513 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000871782 DU 0 0.0124132 DUDX -491.15 -491.15 518.805 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 1385.7259 1318.4758 2742.6424 133.3720 -38.5222 -1316.6338 0.0000 3883.9750 0.0000 8109.0350 0.0000 8109.0350 8109.0350 0.0000 LINE MINIMIZER BRACKET: DX 0.00042361 0.000448172 DU -0.10395 0.116363 DUDX -491.15 0.23876 518.805 LINE MINIMIZER REDUCING GRADIENT FROM 572.998 TO 0.572998 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 1398.7423 1322.0457 2759.2270 136.1905 -38.4846 -1325.9887 0.0000 3886.3744 0.0000 8138.1065 0.0000 8138.1065 8138.1065 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0073521 DU 0 29.0715 DUDX -572.998 -572.998 8504.45 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 1386.5871 1318.5334 2742.3122 133.4901 -38.5187 -1317.6727 0.0000 3884.2131 0.0000 8108.9445 0.0000 8108.9445 8108.9445 0.0000 LINE MINIMIZER BRACKET: DX 0.00073521 0.00661689 DU -0.0904487 29.1619 DUDX -572.998 327.328 8504.45 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 1386.2628 1318.5048 2742.3816 133.4430 -38.5200 -1317.2978 0.0000 3884.1265 0.0000 8108.9008 0.0000 8108.9008 8108.9008 0.0000 LINE MINIMIZER BRACKET: DX 0.000468025 0.000267185 DU -0.134141 0.0436923 DUDX -572.998 -0.135747 327.328 LINE MINIMIZER REDUCING GRADIENT FROM 644 TO 0.644 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 1382.8008 1317.0880 2764.0323 133.5023 -38.4911 -1309.6048 0.0000 3886.5126 0.0000 8135.8402 0.0000 8135.8402 8135.8402 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00645697 DU 0 26.9394 DUDX -644 -644 8955.44 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 1385.5198 1318.0835 2742.6571 133.2942 -38.5174 -1316.6027 0.0000 3884.3633 0.0000 8108.7978 0.0000 8108.7978 8108.7978 0.0000 LINE MINIMIZER BRACKET: DX 0.000645697 0.00581127 DU -0.103048 27.0424 DUDX -644 324.548 8955.44 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 1385.7591 1318.2178 2742.5175 133.3402 -38.5183 -1316.8375 0.0000 3884.2839 0.0000 8108.7627 0.0000 8108.7627 8108.7627 0.0000 LINE MINIMIZER BRACKET: DX 0.000429272 0.000216425 DU -0.13816 0.0351118 DUDX -644 0.117794 324.548 LINE MINIMIZER REDUCING GRADIENT FROM 641.668 TO 0.641668 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 1384.7476 1319.3388 2762.0185 135.6544 -38.4805 -1312.2253 0.0000 3886.6347 0.0000 8137.6883 0.0000 8137.6883 8137.6883 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00639482 DU 0 28.9256 DUDX -641.668 -641.668 9701.38 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 1385.3095 1318.0665 2742.3585 133.4009 -38.5147 -1316.4560 0.0000 3884.5172 0.0000 8108.6817 0.0000 8108.6817 8108.6817 0.0000 LINE MINIMIZER BRACKET: DX 0.000639482 0.00575534 DU -0.0809428 29.0066 DUDX -641.668 388.715 9701.38 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 1385.4700 1318.1167 2742.3636 133.3735 -38.5161 -1316.6020 0.0000 3884.4291 0.0000 8108.6349 0.0000 8108.6349 8108.6349 0.0000 LINE MINIMIZER BRACKET: DX 0.000398282 0.0002412 DU -0.127809 0.0468664 DUDX -641.668 -0.0376457 388.715 LINE MINIMIZER REDUCING GRADIENT FROM 681.739 TO 0.681739 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 1397.2710 1317.6072 2760.1705 134.3994 -38.4632 -1324.0252 0.0000 3886.7591 0.0000 8133.7187 0.0000 8133.7187 8133.7187 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00595646 DU 0 25.0839 DUDX -681.739 -681.739 9075.64 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 1386.2470 1317.8048 2742.4016 133.3349 -38.5110 -1317.4162 0.0000 3884.6603 0.0000 8108.5215 0.0000 8108.5215 8108.5215 0.0000 LINE MINIMIZER BRACKET: DX 0.000595646 0.00536082 DU -0.113381 25.1973 DUDX -681.739 300.855 9075.64 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 1385.9996 1317.8942 2742.3485 133.3434 -38.5126 -1317.1686 0.0000 3884.5895 0.0000 8108.4941 0.0000 8108.4941 8108.4941 0.0000 LINE MINIMIZER BRACKET: DX 0.000413235 0.000182412 DU -0.140823 0.0274421 DUDX -681.739 0.0749627 300.855 LINE MINIMIZER REDUCING GRADIENT FROM 652.896 TO 0.652896 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 1384.8297 1316.7999 2764.4507 133.8572 -38.4940 -1312.0156 0.0000 3886.9057 0.0000 8136.3336 0.0000 8136.3336 8136.3336 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00615891 DU 0 27.8396 DUDX -652.896 -652.896 9706.65 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 1385.5354 1317.5396 2742.5038 133.2318 -38.5109 -1316.7092 0.0000 3884.8193 0.0000 8108.4098 0.0000 8108.4098 8108.4098 0.0000 LINE MINIMIZER BRACKET: DX 0.000615891 0.00554302 DU -0.084274 27.9238 DUDX -652.896 379.362 9706.65 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 1385.6970 1317.6636 2742.3938 133.2686 -38.5115 -1316.8794 0.0000 3884.7348 0.0000 8108.3669 0.0000 8108.3669 8108.3669 0.0000 LINE MINIMIZER BRACKET: DX 0.000389576 0.000226316 DU -0.127193 0.0429193 DUDX -652.896 -0.0352214 379.362 LINE MINIMIZER REDUCING GRADIENT FROM 644.528 TO 0.644528 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 1383.1165 1318.1645 2758.8469 136.2873 -38.4570 -1309.6569 0.0000 3887.0664 0.0000 8135.3677 0.0000 8135.3677 8135.3677 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00618261 DU 0 27.0009 DUDX -644.528 -644.528 9372.93 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 1385.0458 1317.4693 2742.1208 133.4162 -38.5063 -1316.2338 0.0000 3884.9662 0.0000 8108.2783 0.0000 8108.2783 8108.2783 0.0000 LINE MINIMIZER BRACKET: DX 0.000618261 0.00556435 DU -0.0885539 27.0894 DUDX -644.528 358.091 9372.93 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 1385.2684 1317.5324 2742.1693 133.3596 -38.5082 -1316.4663 0.0000 3884.8835 0.0000 8108.2388 0.0000 8108.2388 8108.2388 0.0000 LINE MINIMIZER BRACKET: DX 0.000397451 0.00022081 DU -0.128099 0.0395456 DUDX -644.528 -0.00941941 358.091 LINE MINIMIZER REDUCING GRADIENT FROM 617.057 TO 0.617057 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 1395.1243 1315.9173 2762.0398 134.3482 -38.4724 -1322.6909 0.0000 3887.2257 0.0000 8133.4920 0.0000 8133.4920 8133.4920 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00639351 DU 0 25.2533 DUDX -617.057 -617.057 8497.17 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 1385.8718 1317.1315 2742.3579 133.3074 -38.5048 -1317.1423 0.0000 3885.1160 0.0000 8108.1374 0.0000 8108.1374 8108.1374 0.0000 LINE MINIMIZER BRACKET: DX 0.000639351 0.00575416 DU -0.101315 25.3546 DUDX -617.057 299.859 8497.17 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 1385.6650 1317.2568 2742.2519 133.3208 -38.5059 -1316.9225 0.0000 3885.0399 0.0000 8108.1061 0.0000 8108.1061 8108.1061 0.0000 LINE MINIMIZER BRACKET: DX 0.000430203 0.000209147 DU -0.132681 0.0313652 DUDX -617.057 0.0615658 299.859 LINE MINIMIZER REDUCING GRADIENT FROM 629.672 TO 0.629672 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 1387.4290 1316.5706 2759.6734 134.5264 -38.4697 -1314.5629 0.0000 3887.3885 0.0000 8132.5553 0.0000 8132.5553 8132.5553 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00619946 DU 0 24.4492 DUDX -629.672 -629.672 8518.84 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 1385.5198 1316.9732 2742.1989 133.2984 -38.5025 -1316.7622 0.0000 3885.2731 0.0000 8107.9987 0.0000 8107.9987 8107.9987 0.0000 LINE MINIMIZER BRACKET: DX 0.000619946 0.00557951 DU -0.10741 24.5566 DUDX -629.672 283.382 8518.84 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 1385.5572 1317.0561 2742.1728 133.3019 -38.5036 -1316.8137 0.0000 3885.2007 0.0000 8107.9714 0.0000 8107.9714 8107.9714 0.0000 LINE MINIMIZER BRACKET: DX 0.000427582 0.000192364 DU -0.134654 0.0272443 DUDX -629.672 -0.0693496 283.382 LINE MINIMIZER REDUCING GRADIENT FROM 695.363 TO 0.695363 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 1386.6617 1315.7207 2756.8776 134.3044 -38.4935 -1315.3664 0.0000 3887.5451 0.0000 8127.2496 0.0000 8127.2496 8127.2496 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00556168 DU 0 19.2782 DUDX -695.363 -695.363 7607.76 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 1385.3576 1316.7333 2742.2313 133.2877 -38.5028 -1316.7235 0.0000 3885.4334 0.0000 8107.8171 0.0000 8107.8171 8107.8171 0.0000 LINE MINIMIZER BRACKET: DX 0.000556168 0.00500551 DU -0.154368 19.4325 DUDX -695.363 140.121 7607.76 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 1385.3863 1316.7845 2742.1994 133.2883 -38.5029 -1316.7394 0.0000 3885.3944 0.0000 8107.8105 0.0000 8107.8105 8107.8105 0.0000 LINE MINIMIZER BRACKET: DX 0.000462878 9.32905e-05 DU -0.160902 0.00653427 DUDX -695.363 0.0513885 140.121 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 795.519 TO 0.795519 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 1444.9273 1351.1038 3397.9302 186.3725 -38.4691 -1323.2896 0.0000 3885.4558 0.0000 8904.0309 0.0000 8904.0309 8904.0309 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0173182 DU 0 796.22 DUDX -795.519 -795.519 91118.4 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 1387.0672 1317.4999 2746.9949 134.2558 -38.4996 -1317.9602 0.0000 3885.3998 0.0000 8114.7579 0.0000 8114.7579 8114.7579 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173182 DU 0 6.94734 DUDX -795.519 -795.519 8818.58 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 1385.5118 1316.8291 2742.0493 133.3406 -38.5026 -1316.8673 0.0000 3885.3949 0.0000 8107.7559 0.0000 8107.7559 8107.7559 0.0000 LINE MINIMIZER BRACKET: DX 0.000173182 0.00155863 DU -0.0546137 7.00195 DUDX -795.519 164.905 8818.58 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 1385.4896 1316.8210 2742.0652 133.3309 -38.5027 -1316.8454 0.0000 3885.3948 0.0000 8107.7535 0.0000 8107.7535 8107.7535 0.0000 LINE MINIMIZER BRACKET: DX 0.000143449 2.97323e-05 DU -0.0570706 0.00245687 DUDX -795.519 -0.0405948 164.905 LINE MINIMIZER REDUCING GRADIENT FROM 167.368 TO 0.167368 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 1695.1991 1439.8753 3109.2098 175.1783 -38.5419 -1309.1842 0.0000 3885.7133 0.0000 8957.4497 0.0000 8957.4497 8957.4497 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0713788 DU 0 849.696 DUDX -167.368 -167.368 23902.1 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 1389.1369 1318.1370 2745.6885 133.6487 -38.5063 -1318.3332 0.0000 3885.4258 0.0000 8115.1975 0.0000 8115.1975 8115.1975 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00713788 DU 0 7.44403 DUDX -167.368 -167.368 2253.17 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 1385.5806 1316.8434 2742.0947 133.3243 -38.5030 -1317.0175 0.0000 3885.3979 0.0000 8107.7204 0.0000 8107.7204 8107.7204 0.0000 LINE MINIMIZER BRACKET: DX 0.000713788 0.00642409 DU -0.0330813 7.47711 DUDX -167.368 74.6748 2253.17 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 1385.5461 1316.8339 2742.0777 133.3254 -38.5029 -1316.9650 0.0000 3885.3969 0.0000 8107.7122 0.0000 8107.7122 8107.7122 0.0000 LINE MINIMIZER BRACKET: DX 0.00049357 0.000220218 DU -0.0412984 0.00821718 DUDX -167.368 -0.000895028 74.6748 LINE MINIMIZER REDUCING GRADIENT FROM 191.125 TO 0.191125 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 1537.0156 1446.4508 3068.0977 165.6175 -38.7479 -1279.9278 0.0000 3885.9632 0.0000 8784.4691 0.0000 8784.4691 8784.4691 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0602811 DU 0 676.757 DUDX -191.125 -191.125 22537.8 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 1383.8526 1318.2946 2745.4466 133.2073 -38.5274 -1314.2564 0.0000 3885.4524 0.0000 8113.4698 0.0000 8113.4698 8113.4698 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00602811 DU 0 5.75763 DUDX -191.125 -191.125 2101.69 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 1385.2082 1316.8652 2742.1192 133.2804 -38.5054 -1316.7041 0.0000 3885.4025 0.0000 8107.6660 0.0000 8107.6660 8107.6660 0.0000 LINE MINIMIZER BRACKET: DX 0.000602811 0.0054253 DU -0.0461444 5.80377 DUDX -191.125 38.0622 2101.69 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 1385.2617 1316.8582 2742.1077 133.2874 -38.5050 -1316.7475 0.0000 3885.4016 0.0000 8107.6641 0.0000 8107.6641 8107.6641 0.0000 LINE MINIMIZER BRACKET: DX 0.000502714 0.000100097 DU -0.0480522 0.00190781 DUDX -191.125 0.00372701 38.0622 LINE MINIMIZER REDUCING GRADIENT FROM 223.24 TO 0.22324 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 1485.4820 1399.5569 2967.7912 154.7279 -38.8179 -1325.1489 0.0000 3886.0149 0.0000 8529.6061 0.0000 8529.6061 8529.6061 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0395578 DU 0 421.942 DUDX -223.24 -223.24 21495.8 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 1387.2415 1318.0429 2744.2715 133.3441 -38.5365 -1318.7509 0.0000 3885.4620 0.0000 8111.0747 0.0000 8111.0747 8111.0747 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00395578 DU 0 3.4106 DUDX -223.24 -223.24 1948.41 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 1385.3829 1316.9073 2742.1230 133.2715 -38.5082 -1316.9656 0.0000 3885.4078 0.0000 8107.6187 0.0000 8107.6187 8107.6187 0.0000 LINE MINIMIZER BRACKET: DX 0.000406796 0.00354899 DU -0.0454302 3.45603 DUDX -223.24 -0.136378 1948.41 LINE MINIMIZER REDUCING GRADIENT FROM 250.096 TO 0.250096 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 1455.9082 1374.2048 2897.3826 150.7494 -38.6660 -1323.6669 0.0000 3886.0717 0.0000 8401.9838 0.0000 8401.9838 8401.9838 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0301181 DU 0 294.365 DUDX -250.096 -250.096 19596.5 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 1386.4508 1317.7025 2743.4854 133.6256 -38.5242 -1318.2919 0.0000 3885.4734 0.0000 8109.9215 0.0000 8109.9215 8109.9215 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00301181 DU 0 2.30287 DUDX -250.096 -250.096 1778.91 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 1385.4427 1316.9461 2742.1165 133.2982 -38.5102 -1317.1369 0.0000 3885.4159 0.0000 8107.5723 0.0000 8107.5723 8107.5723 0.0000 LINE MINIMIZER BRACKET: DX 0.000371162 0.00264065 DU -0.0463925 2.34926 DUDX -250.096 0.0797238 1778.91 LINE MINIMIZER REDUCING GRADIENT FROM 235.461 TO 0.235461 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 1413.1220 1360.0568 2834.4229 143.7422 -38.6522 -1293.4233 0.0000 3886.0562 0.0000 8305.3247 0.0000 8305.3247 8305.3247 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0276929 DU 0 197.752 DUDX -235.461 -235.461 14522.4 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 1383.5610 1317.6807 2742.9323 133.3622 -38.5246 -1315.5318 0.0000 3885.4793 0.0000 8108.9590 0.0000 8108.9590 8108.9590 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00276929 DU 0 1.38673 DUDX -235.461 -235.461 1237.22 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 1385.0723 1317.0102 2742.1219 133.2938 -38.5125 -1316.8916 0.0000 3885.4260 0.0000 8107.5201 0.0000 8107.5201 8107.5201 0.0000 LINE MINIMIZER BRACKET: DX 0.000442848 0.00232644 DU -0.0521577 1.43889 DUDX -235.461 -0.0619382 1237.22 LINE MINIMIZER REDUCING GRADIENT FROM 217.481 TO 0.217481 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 1436.6660 1349.7031 2868.4122 143.7584 -38.6274 -1325.8325 0.0000 3886.0430 0.0000 8320.1228 0.0000 8320.1228 8320.1228 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0261575 DU 0 212.603 DUDX -217.481 -217.481 16539.1 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 1386.3025 1317.3194 2743.5712 133.3029 -38.5242 -1318.3351 0.0000 3885.4870 0.0000 8109.1236 0.0000 8109.1236 8109.1236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00261575 DU 0 1.60352 DUDX -217.481 -217.481 1443.82 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 1385.1836 1317.0133 2742.1715 133.2822 -38.5140 -1317.0876 0.0000 3885.4340 0.0000 8107.4829 0.0000 8107.4829 8107.4829 0.0000 LINE MINIMIZER BRACKET: DX 0.000342488 0.00227327 DU -0.0372524 1.64077 DUDX -217.481 -0.05673 1443.82 LINE MINIMIZER REDUCING GRADIENT FROM 206.011 TO 0.206011 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 1423.8719 1343.8446 2798.0668 143.9850 -38.5938 -1321.7586 0.0000 3886.0314 0.0000 8235.4472 0.0000 8235.4472 8235.4472 0.0000 LINE MINIMIZER BRACKET: DX 0 0.024544 DU 0 127.964 DUDX -206.011 -206.011 10644.8 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 1386.0125 1317.3954 2742.1664 133.7144 -38.5222 -1317.9555 0.0000 3885.4931 0.0000 8108.3041 0.0000 8108.3041 8108.3041 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0024544 DU 0 0.821196 DUDX -206.011 -206.011 875.359 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 1385.2895 1317.0467 2742.0751 133.3536 -38.5156 -1317.2598 0.0000 3885.4452 0.0000 8107.4347 0.0000 8107.4347 8107.4347 0.0000 LINE MINIMIZER BRACKET: DX 0.000467666 0.00198673 DU -0.048182 0.869378 DUDX -206.011 -0.0521883 875.359 LINE MINIMIZER REDUCING GRADIENT FROM 199.768 TO 0.199768 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 1395.9098 1331.3300 2797.5173 135.7731 -38.5860 -1292.2803 0.0000 3886.0727 0.0000 8215.7366 0.0000 8215.7366 8215.7366 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0228743 DU 0 108.302 DUDX -199.768 -199.768 9659.88 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 1383.8627 1316.5426 2742.9176 133.0542 -38.5228 -1315.2537 0.0000 3885.5074 0.0000 8108.1080 0.0000 8108.1080 8108.1080 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00228743 DU 0 0.673309 DUDX -199.768 -199.768 788.419 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 1384.9565 1316.9102 2742.1607 133.2833 -38.5170 -1316.8630 0.0000 3885.4578 0.0000 8107.3885 0.0000 8107.3885 8107.3885 0.0000 LINE MINIMIZER BRACKET: DX 0.000462393 0.00182504 DU -0.0461921 0.719501 DUDX -199.768 0.0170782 788.419 LINE MINIMIZER REDUCING GRADIENT FROM 180.315 TO 0.180315 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 1435.6437 1331.0442 2803.4731 142.5227 -38.5595 -1335.9289 0.0000 3886.1061 0.0000 8224.3014 0.0000 8224.3014 8224.3014 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0225773 DU 0 116.913 DUDX -180.315 -180.315 10510.3 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 1387.6957 1316.6442 2742.3326 133.6136 -38.5215 -1319.0936 0.0000 3885.5221 0.0000 8108.1931 0.0000 8108.1931 8108.1931 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00225773 DU 0 0.804565 DUDX -180.315 -180.315 893.237 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 1385.3806 1316.8394 2742.0968 133.3295 -38.5178 -1317.2428 0.0000 3885.4686 0.0000 8107.3543 0.0000 8107.3543 8107.3543 0.0000 LINE MINIMIZER BRACKET: DX 0.000379283 0.00187845 DU -0.0342129 0.838778 DUDX -180.315 -0.0517684 893.237 LINE MINIMIZER REDUCING GRADIENT FROM 176.74 TO 0.17674 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 1413.8757 1329.8703 2793.3595 140.3502 -38.6069 -1315.9267 0.0000 3886.1348 0.0000 8209.0568 0.0000 8209.0568 8209.0568 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0211675 DU 0 101.702 DUDX -176.74 -176.74 9738.24 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 1385.8093 1316.4199 2742.6985 133.5348 -38.5270 -1317.4257 0.0000 3885.5347 0.0000 8108.0443 0.0000 8108.0443 8108.0443 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00211675 DU 0 0.690038 DUDX -176.74 -176.74 828.189 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 1385.4170 1316.7379 2742.1281 133.3576 -38.5194 -1317.2800 0.0000 3885.4802 0.0000 8107.3215 0.0000 8107.3215 8107.3215 0.0000 LINE MINIMIZER BRACKET: DX 0.000372083 0.00174467 DU -0.0328304 0.722868 DUDX -176.74 0.133593 828.189 LINE MINIMIZER REDUCING GRADIENT FROM 138.814 TO 0.138814 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 1384.2200 1336.0934 2794.0874 139.4498 -38.6300 -1291.9751 0.0000 3886.1364 0.0000 8209.3819 0.0000 8209.3819 8209.3819 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0246221 DU 0 102.06 DUDX -138.814 -138.814 8440.29 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 1383.1465 1317.1498 2742.3002 133.4369 -38.5306 -1315.0172 0.0000 3885.5453 0.0000 8108.0308 0.0000 8108.0308 8108.0308 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00246221 DU 0 0.70932 DUDX -138.814 -138.814 715.243 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 1385.0154 1316.7819 2742.0805 133.3625 -38.5212 -1316.9161 0.0000 3885.4908 0.0000 8107.2936 0.0000 8107.2936 8107.2936 0.0000 LINE MINIMIZER BRACKET: DX 0.000400316 0.00206189 DU -0.0278175 0.737138 DUDX -138.814 -0.0589667 715.243 LINE MINIMIZER REDUCING GRADIENT FROM 128.921 TO 0.128921 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 1422.6441 1332.3145 2781.2344 135.9615 -38.5998 -1334.9146 0.0000 3886.1173 0.0000 8184.7574 0.0000 8184.7574 8184.7574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0238929 DU 0 77.4637 DUDX -128.921 -128.921 6607.03 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 1386.7657 1317.0756 2742.6731 133.2416 -38.5293 -1318.9876 0.0000 3885.5529 0.0000 8107.7919 0.0000 8107.7919 8107.7919 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238929 DU 0 0.49831 DUDX -128.921 -128.921 546.031 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 1385.3153 1316.8164 2742.1364 133.3328 -38.5228 -1317.3165 0.0000 3885.5026 0.0000 8107.2642 0.0000 8107.2642 8107.2642 0.0000 LINE MINIMIZER BRACKET: DX 0.000456366 0.00193292 DU -0.0294154 0.527725 DUDX -128.921 -0.00042111 546.031 LINE MINIMIZER REDUCING GRADIENT FROM 128.381 TO 0.128381 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 1392.9765 1329.9039 2778.2097 137.3823 -38.5798 -1312.2178 0.0000 3886.1303 0.0000 8173.8052 0.0000 8173.8052 8173.8052 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0218945 DU 0 66.5409 DUDX -128.381 -128.381 6203.08 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 1384.6674 1317.1384 2742.4079 133.3820 -38.5287 -1316.9552 0.0000 3885.5649 0.0000 8107.6769 0.0000 8107.6769 8107.6769 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218945 DU 0 0.412641 DUDX -128.381 -128.381 505.328 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 1385.1587 1316.8639 2742.1315 133.3364 -38.5240 -1317.2460 0.0000 3885.5153 0.0000 8107.2358 0.0000 8107.2358 8107.2358 0.0000 LINE MINIMIZER BRACKET: DX 0.000443562 0.00174589 DU -0.0284508 0.441092 DUDX -128.381 -0.00214615 505.328 LINE MINIMIZER REDUCING GRADIENT FROM 149.204 TO 0.149204 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 1387.4464 1322.6911 2765.9768 135.2546 -38.5883 -1308.6723 0.0000 3886.1733 0.0000 8150.2816 0.0000 8150.2816 8150.2816 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0175457 DU 0 43.0458 DUDX -149.204 -149.204 5055.55 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 1384.3775 1316.7013 2742.5523 133.3041 -38.5307 -1316.5546 0.0000 3885.5806 0.0000 8107.4306 0.0000 8107.4306 8107.4306 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00175457 DU 0 0.194833 DUDX -149.204 -149.204 371.325 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 1384.9118 1316.8004 2742.2075 133.3220 -38.5259 -1317.0515 0.0000 3885.5340 0.0000 8107.1982 0.0000 8107.1982 8107.1982 0.0000 LINE MINIMIZER BRACKET: DX 0.000502962 0.00125161 DU -0.0375385 0.232372 DUDX -149.204 0.000257608 371.325 LINE MINIMIZER REDUCING GRADIENT FROM 181.239 TO 0.181239 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 1407.8242 1321.8891 2757.1099 137.9872 -38.5846 -1332.0505 0.0000 3886.2149 0.0000 8140.3903 0.0000 8140.3903 8140.3903 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0136906 DU 0 33.192 DUDX -181.239 -181.239 5028.11 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 1386.5033 1316.7215 2742.1021 133.6099 -38.5320 -1318.6994 0.0000 3885.6017 0.0000 8107.3071 0.0000 8107.3071 8107.3071 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00136906 DU 0 0.108894 DUDX -181.239 -181.239 340.281 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 1385.4472 1316.7581 2742.1306 133.4176 -38.5280 -1317.6279 0.0000 3885.5575 0.0000 8107.1551 0.0000 8107.1551 8107.1551 0.0000 LINE MINIMIZER BRACKET: DX 0.000475744 0.000893318 DU -0.0431038 0.151998 DUDX -181.239 0.00530021 340.281 LINE MINIMIZER REDUCING GRADIENT FROM 217.428 TO 0.217428 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 1384.9521 1319.6163 2760.8009 133.8516 -38.5976 -1308.9445 0.0000 3886.2579 0.0000 8137.9366 0.0000 8137.9366 8137.9366 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0109538 DU 0 30.7815 DUDX -217.428 -217.428 5844.21 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 1384.7458 1316.5315 2742.4594 133.2931 -38.5352 -1316.8738 0.0000 3885.6272 0.0000 8107.2480 0.0000 8107.2480 8107.2480 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109538 DU 0 0.0928469 DUDX -217.428 -217.428 387.024 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 1385.1782 1316.6635 2742.2096 133.3685 -38.5306 -1317.3595 0.0000 3885.5826 0.0000 8107.1123 0.0000 8107.1123 8107.1123 0.0000 LINE MINIMIZER BRACKET: DX 0.000394069 0.000701315 DU -0.0428532 0.1357 DUDX -217.428 -0.0132734 387.024 LINE MINIMIZER REDUCING GRADIENT FROM 182.45 TO 0.18245 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 1384.2354 1318.7916 2755.2057 135.5932 -38.5772 -1309.0159 0.0000 3886.2921 0.0000 8132.5250 0.0000 8132.5250 8132.5250 0.0000 LINE MINIMIZER BRACKET: DX 0 0.012507 DU 0 25.4127 DUDX -182.45 -182.45 4246.1 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 1384.3880 1316.4435 2742.3918 133.4610 -38.5354 -1316.6408 0.0000 3885.6532 0.0000 8107.1611 0.0000 8107.1611 8107.1611 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012507 DU 0 0.0488202 DUDX -182.45 -182.45 260.523 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 1384.8340 1316.5612 2742.2545 133.4031 -38.5326 -1317.0666 0.0000 3885.6116 0.0000 8107.0653 0.0000 8107.0653 8107.0653 0.0000 LINE MINIMIZER BRACKET: DX 0.000515137 0.00073556 DU -0.047 0.0958201 DUDX -182.45 0.0121233 260.523 LINE MINIMIZER REDUCING GRADIENT FROM 202.731 TO 0.202731 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 1410.9645 1318.9740 2757.1691 135.4235 -38.5757 -1335.9076 0.0000 3886.3156 0.0000 8134.3634 0.0000 8134.3634 8134.3634 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0109037 DU 0 27.2981 DUDX -202.731 -202.731 5207.2 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 1386.8699 1316.4056 2742.3388 133.4603 -38.5371 -1319.0798 0.0000 3885.6817 0.0000 8107.1396 0.0000 8107.1396 8107.1396 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109037 DU 0 0.0742991 DUDX -202.731 -202.731 338.967 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 1385.5809 1316.4927 2742.2494 133.4207 -38.5343 -1317.8234 0.0000 3885.6378 0.0000 8107.0239 0.0000 8107.0239 8107.0239 0.0000 LINE MINIMIZER BRACKET: DX 0.000408037 0.000682333 DU -0.0413498 0.115649 DUDX -202.731 -0.000437096 338.967 LINE MINIMIZER REDUCING GRADIENT FROM 215.784 TO 0.215784 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 1382.8770 1317.1651 2753.0640 135.4967 -38.5584 -1306.4423 0.0000 3886.3225 0.0000 8129.9245 0.0000 8129.9245 8129.9245 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00999532 DU 0 22.9006 DUDX -215.784 -215.784 4794.9 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 1384.7609 1316.1849 2742.2277 133.5106 -38.5369 -1316.7941 0.0000 3885.7060 0.0000 8107.0592 0.0000 8107.0592 8107.0592 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000999532 DU 0 0.035251 DUDX -215.784 -215.784 286.268 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 1385.2135 1316.3502 2742.2100 133.4561 -38.5354 -1317.3840 0.0000 3885.6671 0.0000 8106.9776 0.0000 8106.9776 8106.9776 0.0000 LINE MINIMIZER BRACKET: DX 0.000429559 0.000569973 DU -0.0463403 0.0815913 DUDX -215.784 0.01319 286.268 LINE MINIMIZER REDUCING GRADIENT FROM 216.72 TO 0.21672 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 1381.4008 1316.3557 2754.7350 133.7613 -38.5304 -1306.0085 0.0000 3886.3433 0.0000 8128.0571 0.0000 8128.0571 8128.0571 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00977703 DU 0 21.0796 DUDX -216.72 -216.72 4529.38 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 1384.3311 1315.9914 2742.4448 133.3639 -38.5351 -1316.3328 0.0000 3885.7344 0.0000 8106.9977 0.0000 8106.9977 8106.9977 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000977703 DU 0 0.0201322 DUDX -216.72 -216.72 257.883 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 1384.7968 1316.1765 2742.2891 133.4106 -38.5353 -1316.9064 0.0000 3885.6978 0.0000 8106.9292 0.0000 8106.9292 8106.9292 0.0000 LINE MINIMIZER BRACKET: DX 0.000446434 0.000531269 DU -0.0483799 0.0685121 DUDX -216.72 0.00393544 257.883 LINE MINIMIZER REDUCING GRADIENT FROM 222.46 TO 0.22246 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 1407.7351 1318.9733 2755.7334 135.7736 -38.5285 -1333.4131 0.0000 3886.3683 0.0000 8132.6421 0.0000 8132.6421 8132.6421 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00944006 DU 0 25.7129 DUDX -222.46 -222.46 5679.26 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 1386.5798 1316.1086 2742.2551 133.5100 -38.5348 -1318.6866 0.0000 3885.7645 0.0000 8106.9967 0.0000 8106.9967 8106.9967 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000944006 DU 0 0.0674655 DUDX -222.46 -222.46 365.454 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 1385.4583 1316.1417 2742.2403 133.4447 -38.5351 -1317.5835 0.0000 3885.7230 0.0000 8106.8895 0.0000 8106.8895 8106.8895 0.0000 LINE MINIMIZER BRACKET: DX 0.000357237 0.000586769 DU -0.0397317 0.107197 DUDX -222.46 -0.0118718 365.454 LINE MINIMIZER REDUCING GRADIENT FROM 219.658 TO 0.219658 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 1388.1524 1316.9795 2752.5456 135.9207 -38.5198 -1312.7686 0.0000 3886.3985 0.0000 8128.7082 0.0000 8128.7082 8128.7082 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00952175 DU 0 21.8188 DUDX -219.658 -219.658 4795.91 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 1385.2172 1315.8830 2742.1734 133.5759 -38.5337 -1317.1860 0.0000 3885.7902 0.0000 8106.9200 0.0000 8106.9200 8106.9200 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000952175 DU 0 0.0305062 DUDX -219.658 -219.658 283.682 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 1385.3392 1316.0195 2742.1809 133.4988 -38.5345 -1317.4123 0.0000 3885.7523 0.0000 8106.8438 0.0000 8106.8438 8106.8438 0.0000 LINE MINIMIZER BRACKET: DX 0.000415486 0.000536689 DU -0.0456361 0.0761424 DUDX -219.658 0.0302723 283.682 LINE MINIMIZER REDUCING GRADIENT FROM 232.211 TO 0.232211 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 1373.8047 1316.0795 2753.3721 133.9396 -38.5680 -1297.6114 0.0000 3886.4503 0.0000 8127.4669 0.0000 8127.4669 8127.4669 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00901319 DU 0 20.6231 DUDX -232.211 -232.211 4818.14 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 1383.7141 1315.6931 2742.2709 133.4391 -38.5380 -1315.5398 0.0000 3885.8217 0.0000 8106.8610 0.0000 8106.8610 8106.8610 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000901319 DU 0 0.0171699 DUDX -232.211 -232.211 270.382 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 1384.5753 1315.8595 2742.1942 133.4683 -38.5361 -1316.5500 0.0000 3885.7843 0.0000 8106.7955 0.0000 8106.7955 8106.7955 0.0000 LINE MINIMIZER BRACKET: DX 0.000416492 0.000484827 DU -0.0483584 0.0655283 DUDX -232.211 -0.0216478 270.382 LINE MINIMIZER REDUCING GRADIENT FROM 224.401 TO 0.224401 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 1409.4496 1317.6160 2753.5465 134.5439 -38.5826 -1335.1252 0.0000 3886.5372 0.0000 8127.9852 0.0000 8127.9852 8127.9852 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00940972 DU 0 21.1898 DUDX -224.401 -224.401 4724.92 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 1386.5777 1315.6976 2742.2967 133.4615 -38.5410 -1318.5339 0.0000 3885.8591 0.0000 8106.8177 0.0000 8106.8177 8106.8177 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000940972 DU 0 0.0222506 DUDX -224.401 -224.401 271.642 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 1385.4677 1315.7770 2742.2120 133.4621 -38.5383 -1317.4509 0.0000 3885.8182 0.0000 8106.7477 0.0000 8106.7477 8106.7477 0.0000 LINE MINIMIZER BRACKET: DX 0.000425635 0.000515338 DU -0.047751 0.0700016 DUDX -224.401 0.0224627 271.642 LINE MINIMIZER REDUCING GRADIENT FROM 233.118 TO 0.233118 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 1389.1189 1317.7467 2752.8575 134.4860 -38.5627 -1314.7981 0.0000 3886.6212 0.0000 8127.4696 0.0000 8127.4696 8127.4696 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00920967 DU 0 20.7219 DUDX -233.118 -233.118 4731.59 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 1385.3621 1315.6240 2742.2339 133.4532 -38.5410 -1317.2682 0.0000 3885.8980 0.0000 8106.7619 0.0000 8106.7619 8106.7619 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000920967 DU 0 0.0141819 DUDX -233.118 -233.118 263.888 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 1385.4051 1315.6955 2742.1934 133.4549 -38.5396 -1317.3675 0.0000 3885.8556 0.0000 8106.6974 0.0000 8106.6974 8106.6974 0.0000 LINE MINIMIZER BRACKET: DX 0.00043195 0.000489017 DU -0.0503488 0.0645307 DUDX -233.118 0.0102266 263.888 LINE MINIMIZER REDUCING GRADIENT FROM 228.153 TO 0.228153 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 1372.6420 1316.4060 2751.2910 135.5305 -38.5581 -1296.8486 0.0000 3886.6863 0.0000 8127.1492 0.0000 8127.1492 8127.1492 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00926285 DU 0 20.4518 DUDX -228.153 -228.153 4645.63 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 1383.5829 1315.4211 2742.1970 133.5567 -38.5416 -1315.4424 0.0000 3885.9381 0.0000 8106.7117 0.0000 8106.7117 8106.7117 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000926285 DU 0 0.0143002 DUDX -228.153 -228.153 259.025 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 1384.5367 1315.5574 2742.1699 133.4996 -38.5406 -1316.4694 0.0000 3885.8942 0.0000 8106.6479 0.0000 8106.6479 8106.6479 0.0000 LINE MINIMIZER BRACKET: DX 0.00043379 0.000492495 DU -0.0494786 0.0637788 DUDX -228.153 0.00780947 259.025 LINE MINIMIZER REDUCING GRADIENT FROM 201.285 TO 0.201285 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 1417.6661 1319.5483 2754.0950 134.8760 -38.5499 -1345.2302 0.0000 3886.7407 0.0000 8129.1459 0.0000 8129.1459 8129.1459 0.0000 LINE MINIMIZER BRACKET: DX 0 0.010295 DU 0 22.498 DUDX -201.285 -201.285 4573.8 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 1387.3019 1315.6190 2742.3125 133.5159 -38.5417 -1319.4998 0.0000 3885.9784 0.0000 8106.6863 0.0000 8106.6863 8106.6863 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0010295 DU 0 0.0384106 DUDX -201.285 -201.285 275.915 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 1385.6883 1315.5743 2742.2017 133.5032 -38.5410 -1317.7519 0.0000 3885.9297 0.0000 8106.6042 0.0000 8106.6042 8106.6042 0.0000 LINE MINIMIZER BRACKET: DX 0.000434257 0.000595244 DU -0.0437063 0.0821169 DUDX -201.285 0.00827269 275.915 LINE MINIMIZER REDUCING GRADIENT FROM 214.962 TO 0.214962 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 1379.8666 1316.4950 2753.0331 135.7388 -38.5670 -1306.4873 0.0000 3886.7826 0.0000 8126.8620 0.0000 8126.8620 8126.8620 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00948878 DU 0 20.2578 DUDX -214.962 -214.962 4482.76 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 1384.6464 1315.3443 2742.2864 133.6131 -38.5438 -1316.7375 0.0000 3886.0145 0.0000 8106.6235 0.0000 8106.6235 8106.6235 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000948878 DU 0 0.0192717 DUDX -214.962 -214.962 255.536 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 1385.1996 1315.4604 2742.2128 133.5503 -38.5423 -1317.2916 0.0000 3885.9684 0.0000 8106.5576 0.0000 8106.5576 8106.5576 0.0000 LINE MINIMIZER BRACKET: DX 0.000433483 0.000515395 DU -0.0465922 0.0658639 DUDX -214.962 0.0102873 255.536 LINE MINIMIZER REDUCING GRADIENT FROM 242.755 TO 0.242755 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 1376.5387 1314.8982 2753.7482 133.4721 -38.5656 -1301.6635 0.0000 3886.8393 0.0000 8125.2672 0.0000 8125.2672 8125.2672 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00830477 DU 0 18.7096 DUDX -242.755 -242.755 4750.43 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 1383.8899 1315.0839 2742.4640 133.4385 -38.5449 -1315.8233 0.0000 3886.0550 0.0000 8106.5632 0.0000 8106.5632 8106.5632 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000830477 DU 0 0.00558086 DUDX -242.755 -242.755 256.199 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 1384.5501 1315.2683 2742.3100 133.4930 -38.5436 -1316.5798 0.0000 3886.0106 0.0000 8106.5086 0.0000 8106.5086 8106.5086 0.0000 LINE MINIMIZER BRACKET: DX 0.000404054 0.000426424 DU -0.049041 0.0546219 DUDX -242.755 0.000487269 256.199 LINE MINIMIZER REDUCING GRADIENT FROM 214.039 TO 0.214039 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 1415.9730 1316.7505 2750.7172 135.4386 -38.5281 -1341.9754 0.0000 3886.9075 0.0000 8125.2832 0.0000 8125.2832 8125.2832 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00931813 DU 0 18.7747 DUDX -214.039 -214.039 4241.01 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 1387.2002 1315.0956 2742.3338 133.5896 -38.5422 -1319.2596 0.0000 3886.0998 0.0000 8106.5171 0.0000 8106.5171 8106.5171 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000931813 DU 0 0.00857751 DUDX -214.039 -214.039 232.386 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 1385.8069 1315.1766 2742.2987 133.5366 -38.5429 -1317.8684 0.0000 3886.0533 0.0000 8106.4608 0.0000 8106.4608 8106.4608 0.0000 LINE MINIMIZER BRACKET: DX 0.000446696 0.000485118 DU -0.047796 0.0563735 DUDX -214.039 0.00953814 232.386 LINE MINIMIZER REDUCING GRADIENT FROM 202.521 TO 0.202521 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 1369.9035 1314.9570 2751.4178 135.3221 -38.5348 -1294.8157 0.0000 3886.9628 0.0000 8125.2128 0.0000 8125.2128 8125.2128 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00975723 DU 0 18.752 DUDX -202.521 -202.521 4050.5 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 1383.7035 1314.8397 2742.3911 133.6094 -38.5423 -1315.6750 0.0000 3886.1438 0.0000 8106.4701 0.0000 8106.4701 8106.4701 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000975723 DU 0 0.00938487 DUDX -202.521 -202.521 221.787 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 1384.7887 1315.0071 2742.3201 133.5684 -38.5426 -1316.8245 0.0000 3886.0965 0.0000 8106.4136 0.0000 8106.4136 8106.4136 0.0000 LINE MINIMIZER BRACKET: DX 0.000465742 0.000509981 DU -0.0471618 0.0565467 DUDX -202.521 -0.00305568 221.787 LINE MINIMIZER REDUCING GRADIENT FROM 192.996 TO 0.192996 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 1393.2450 1315.5488 2751.4034 135.4988 -38.5298 -1319.9662 0.0000 3887.0115 0.0000 8124.2116 0.0000 8124.2116 8124.2116 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0101631 DU 0 17.798 DUDX -192.996 -192.996 3699.51 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 1385.1793 1314.7453 2742.4048 133.6632 -38.5416 -1317.2238 0.0000 3886.1874 0.0000 8106.4147 0.0000 8106.4147 8106.4147 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00101631 DU 0 0.00114867 DUDX -192.996 -192.996 195.297 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 1384.9703 1314.8682 2742.3393 133.6128 -38.5421 -1317.0254 0.0000 3886.1417 0.0000 8106.3648 0.0000 8106.3648 8106.3648 0.0000 LINE MINIMIZER BRACKET: DX 0.000505197 0.000511114 DU -0.0487556 0.0499042 DUDX -192.996 0.00311103 195.297 LINE MINIMIZER REDUCING GRADIENT FROM 216.948 TO 0.216948 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 1401.7957 1315.5103 2753.7647 134.4945 -38.5373 -1327.8040 0.0000 3887.0723 0.0000 8126.2963 0.0000 8126.2963 8126.2963 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00899515 DU 0 19.9314 DUDX -216.948 -216.948 4644.56 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 1386.2116 1314.6168 2742.4909 133.5921 -38.5419 -1318.2148 0.0000 3886.2342 0.0000 8106.3889 0.0000 8106.3889 8106.3889 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000899515 DU 0 0.0240822 DUDX -216.948 -216.948 270.409 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 1385.5107 1314.7477 2742.3795 133.6006 -38.5420 -1317.5579 0.0000 3886.1828 0.0000 8106.3214 0.0000 8106.3214 8106.3214 0.0000 LINE MINIMIZER BRACKET: DX 0.000400352 0.000499163 DU -0.0434225 0.0675047 DUDX -216.948 0.00373021 270.409 LINE MINIMIZER REDUCING GRADIENT FROM 226.497 TO 0.226497 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 1378.4256 1314.6714 2752.1184 135.0078 -38.5336 -1303.0232 0.0000 3887.1283 0.0000 8125.7946 0.0000 8125.7946 8125.7946 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00857901 DU 0 19.4732 DUDX -226.497 -226.497 4769.89 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 1384.3447 1314.4231 2742.4151 133.6436 -38.5414 -1316.2209 0.0000 3886.2768 0.0000 8106.3410 0.0000 8106.3410 8106.3410 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000857901 DU 0 0.0195968 DUDX -226.497 -226.497 272.21 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 1384.9685 1314.5915 2742.3698 133.6174 -38.5417 -1316.9538 0.0000 3886.2255 0.0000 8106.2773 0.0000 8106.2773 8106.2773 0.0000 LINE MINIMIZER BRACKET: DX 0.000389653 0.000468248 DU -0.0441248 0.0637216 DUDX -226.497 -0.00862157 272.21 LINE MINIMIZER REDUCING GRADIENT FROM 199.557 TO 0.199557 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 1388.2410 1315.1257 2753.3805 134.3539 -38.5350 -1313.4514 0.0000 3887.1961 0.0000 8126.3108 0.0000 8126.3108 8126.3108 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00968859 DU 0 20.0335 DUDX -199.557 -199.557 4335.31 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 1384.8308 1314.3163 2742.5005 133.5790 -38.5413 -1316.7036 0.0000 3886.3220 0.0000 8106.3037 0.0000 8106.3037 8106.3037 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000968859 DU 0 0.0263745 DUDX -199.557 -199.557 253.994 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 1384.8952 1314.4614 2742.4007 133.5974 -38.5416 -1316.8464 0.0000 3886.2679 0.0000 8106.2347 0.0000 8106.2347 8106.2347 0.0000 LINE MINIMIZER BRACKET: DX 0.000426279 0.00054258 DU -0.0425478 0.0689223 DUDX -199.557 0.00656377 253.994 LINE MINIMIZER REDUCING GRADIENT FROM 181.408 TO 0.181408 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 1406.7381 1317.8295 2752.3556 135.3991 -38.5265 -1333.0420 0.0000 3887.2614 0.0000 8128.0152 0.0000 8128.0152 8128.0152 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0105915 DU 0 21.7804 DUDX -181.408 -181.408 4297.76 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 1386.5195 1314.4436 2742.3854 133.6715 -38.5403 -1318.5672 0.0000 3886.3667 0.0000 8106.2792 0.0000 8106.2792 8106.2792 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105915 DU 0 0.0444938 DUDX -181.408 -181.408 265.46 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 1385.5397 1314.4447 2742.3675 133.6246 -38.5411 -1317.5478 0.0000 3886.3080 0.0000 8106.1957 0.0000 8106.1957 8106.1957 0.0000 LINE MINIMIZER BRACKET: DX 0.000429999 0.00062915 DU -0.0390015 0.0834953 DUDX -181.408 -0.0264289 265.46 LINE MINIMIZER REDUCING GRADIENT FROM 179.197 TO 0.179197 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 1372.3210 1315.0327 2757.6139 133.4803 -38.5474 -1297.4181 0.0000 3887.3231 0.0000 8129.8054 0.0000 8129.8054 8129.8054 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0106528 DU 0 23.6097 DUDX -179.197 -179.197 4607.06 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: 48.4629, 0.0239545/step Wall: 48.7684, 0.0241102/step, 0 hours remaining, 82.617188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 1385.5397 1314.4447 2742.3675 133.6246 -38.5411 -1317.5478 0.0000 3886.3080 0.0000 8106.1957 0.0000 8106.1957 8106.1957 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, 82.617 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, 82.617 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 1385.5397 1314.4447 2742.3675 133.6246 -38.5411 -1317.5478 0.0000 3886.3080 4441.6138 12547.8095 304.2224 8106.1957 12534.7130 304.2224 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 2271.2841 2465.2762 3071.0440 238.0416 -39.9727 -1061.9820 0.0000 3908.0935 2620.0073 13471.7921 179.4539 10851.7848 13490.8285 171.5197 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 2335.6373 2581.0518 3105.2089 254.4715 -38.0514 -1024.8213 0.0000 3922.6271 3004.4383 14140.5622 205.7850 11136.1239 14164.8703 193.6339 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 2326.5475 2698.0075 3114.7862 273.4506 -38.8681 -1037.5078 0.0000 3940.4697 3347.4664 14624.3520 229.2802 11276.8856 14657.8621 213.9163 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 2541.1230 2767.5902 3136.9420 276.3470 -38.8638 -1002.4240 0.0000 3957.9513 3398.5324 15037.1980 232.7779 11638.6656 15065.8871 228.3966 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 2480.2215 2844.3936 3161.0164 289.5450 -38.1923 -983.9513 0.0000 3971.8489 3577.6074 15302.4891 245.0434 11724.8817 15331.9458 239.5160 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 2506.4851 2900.8122 3184.8837 268.6882 -38.6546 -927.6043 0.0000 3970.9108 3699.4853 15565.0064 253.3913 11865.5211 15598.3253 248.0688 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 2624.8199 2906.5682 3208.4562 272.0819 -38.5733 -993.3904 0.0000 3973.6160 3816.7488 15770.3274 261.4231 11953.5786 15800.0808 256.2045 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 2614.3040 2955.7143 3214.3570 294.7463 -37.5644 -944.6056 0.0000 3991.2911 3872.5562 15960.7989 265.2455 12088.2427 15992.0677 261.4789 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 2601.8705 3012.0287 3177.3989 290.9622 -39.7184 -909.5325 0.0000 4003.0768 3954.4805 16090.5668 270.8568 12136.0863 16120.0983 268.0084 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: 63.7494, 0.0152478/step Wall: 64.1546, 0.0153474/step, 0.848367 hours remaining, 83.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3000 2667.4893 3012.4627 3207.6163 290.5162 -39.3657 -902.0506 0.0000 4003.1383 3917.8152 16157.6217 268.3455 12239.8065 16187.7003 272.6053 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, 83.086 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, 83.086 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 2676.7197 3015.3911 3194.3356 288.3721 -38.6867 -978.4176 0.0000 3994.5368 3996.1604 16148.4114 273.7116 12152.2509 16184.3435 272.4893 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 2719.7784 3014.3214 3219.8544 303.2150 -37.2011 -964.5737 0.0000 3987.9620 4029.5706 16272.9269 276.0000 12243.3563 16307.2152 274.4448 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 2739.5254 2999.1689 3257.5340 303.4994 -37.3852 -939.7173 0.0000 3980.7183 4102.1755 16405.5189 280.9730 12303.3434 16442.3026 279.0642 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 2639.3626 3067.0441 3238.2868 287.4309 -38.1058 -886.4102 0.0000 3982.9082 4067.6948 16358.2114 278.6113 12290.5166 16399.7427 280.5178 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 2690.8904 3031.6659 3193.0947 296.3129 -37.2176 -961.6919 0.0000 3993.3809 4133.1906 16339.6258 283.0973 12206.4352 16378.5055 279.8177 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 2700.2460 3061.3012 3202.8716 296.9149 -38.0555 -986.0041 0.0000 4002.9212 4100.0930 16340.2882 280.8304 12240.1952 16379.1785 278.7646 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 2740.2491 3078.2727 3250.4359 289.5078 -38.2663 -991.3428 0.0000 4013.5048 4182.9620 16525.3232 286.5064 12342.3612 16567.0992 282.6607 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 2767.3353 3126.6264 3200.4021 305.9033 -38.2261 -948.3263 0.0000 4024.4994 4131.4039 16569.6180 282.9750 12438.2140 16602.4399 283.8744 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 2728.5037 3130.6370 3226.1775 284.4839 -38.3140 -915.3627 0.0000 4020.5792 4097.7928 16534.4975 280.6728 12436.7046 16569.4896 284.4604 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: 77.4245, 0.0136751/step Wall: 77.9136, 0.013759/step, 0.756744 hours remaining, 83.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 2745.6828 3113.6551 3214.4844 290.9284 -39.2290 -958.7509 0.0000 4022.5497 4217.9383 16607.2587 288.9020 12389.3204 16643.1677 285.8500 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, 83.086 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, 83.086 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 2761.9906 3154.5787 3217.6625 298.3295 -37.9296 -930.5385 0.0000 4015.2772 4146.3550 16625.7253 283.9990 12479.3703 16662.3477 287.9339 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 2726.3686 3081.1790 3191.8540 289.4247 -38.4461 -870.1711 0.0000 4012.0758 4262.5486 16654.8334 291.9575 12392.2848 16690.9458 288.3654 LDB: ============= START OF LOAD BALANCING ============== 82.2422 LDB: ============== END OF LOAD BALANCING =============== 82.2423 LDB: =============== DONE WITH MIGRATION ================ 82.2424 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 2721.9723 3167.4191 3186.8202 287.4768 -37.3457 -907.7185 0.0000 4013.6346 4211.7641 16644.0229 288.4791 12432.2587 16683.4751 288.5705 LDB: ============= START OF LOAD BALANCING ============== 83.6732 LDB: ============== END OF LOAD BALANCING =============== 83.6733 LDB: =============== DONE WITH MIGRATION ================ 83.6734 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 2735.3361 3178.2748 3260.6483 312.5329 -36.9619 -991.7050 0.0000 4024.0291 4199.7778 16681.9321 287.6581 12482.1543 16716.2090 289.5242 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 2718.5113 3138.4284 3256.0459 280.8028 -38.3079 -890.9118 0.0000 4012.3910 4323.8332 16800.7930 296.1551 12476.9597 16840.8409 291.4683 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 2762.0081 3175.6865 3215.7920 293.4422 -37.4687 -912.7619 0.0000 4005.6243 4247.7542 16750.0767 290.9442 12502.3225 16789.4560 293.8764 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 2714.1994 3196.3644 3236.5307 303.7376 -37.3576 -920.3777 0.0000 4011.6877 4253.4870 16758.2716 291.3369 12504.7846 16795.5803 292.3723 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 2734.5118 3167.2089 3243.5896 282.9964 -38.9585 -896.0885 0.0000 4033.2506 4259.5835 16786.0938 291.7544 12526.5103 16822.5552 291.0631 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 2825.1470 3146.5794 3220.4488 287.6499 -38.8721 -944.7027 0.0000 4051.4707 4225.8407 16773.5617 289.4433 12547.7210 16811.0247 292.1867 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: 91.6457, 0.0142212/step Wall: 92.2228, 0.0143092/step, 0.78303 hours remaining, 83.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5000 2840.1833 3132.5998 3217.8349 293.6752 -37.7080 -923.2504 0.0000 4057.6389 4232.6576 16813.6313 289.9102 12580.9737 16846.6337 292.6576 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, 83.281 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, 83.281 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 2826.0824 3083.2284 3224.7424 296.9352 -37.6857 -922.6610 0.0000 4051.2371 4294.6240 16816.5029 294.1545 12521.8789 16858.9946 293.5490 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 2817.8383 3121.9293 3216.2036 278.9203 -36.7972 -949.8520 0.0000 4037.5103 4316.0212 16801.7738 295.6201 12485.7526 16835.1088 293.6517 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 2781.0718 3189.2734 3223.0155 318.9648 -37.8019 -931.8997 0.0000 4032.2379 4277.4676 16852.3294 292.9794 12574.8618 16889.9064 294.8434 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 2819.8384 3114.0621 3244.6408 303.5712 -38.5342 -903.8710 0.0000 4035.3633 4254.8637 16829.9345 291.4312 12575.0708 16864.5273 294.5769 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 2818.3931 3145.9497 3246.9356 285.6664 -38.6388 -914.3026 0.0000 4037.7496 4233.9112 16815.6643 289.9961 12581.7531 16849.7244 293.8793 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 2804.9953 3133.3434 3233.8952 288.0918 -38.8362 -923.0716 0.0000 4033.0429 4287.1580 16818.6188 293.6431 12531.4608 16859.2026 294.4259 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 2776.7208 3185.1056 3228.4630 276.3199 -37.9475 -909.1215 0.0000 4037.3458 4314.0658 16870.9518 295.4861 12556.8860 16907.9628 295.4297 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 2857.8195 3115.0869 3257.1557 308.1063 -38.5317 -981.3515 0.0000 4044.1530 4291.8234 16854.2616 293.9627 12562.4382 16890.7335 295.7476 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 2816.6196 3101.6173 3257.0272 286.8875 -37.7439 -927.0091 0.0000 4037.9765 4325.9928 16861.3678 296.3031 12535.3750 16900.5724 294.3539 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: 105.688, 0.0140419/step Wall: 106.346, 0.0141233/step, 0.768936 hours remaining, 83.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 2795.9752 3139.9307 3246.8961 297.7497 -38.4420 -938.1908 0.0000 4034.2279 4344.8916 16883.0385 297.5975 12538.1469 16928.3543 295.7460 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, 83.445 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 2853.7729 3095.6429 3218.1679 286.0668 -36.8416 -938.7257 0.0000 4038.6795 4348.8568 16865.6195 297.8691 12516.7627 16905.4352 295.4478 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 2843.5884 3119.0563 3222.1238 306.7760 -37.3917 -887.5302 0.0000 4034.9081 4268.5319 16870.0625 292.3674 12601.5306 16909.1962 296.0334 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 2752.6830 3158.2545 3251.0199 270.4170 -38.3185 -889.7096 0.0000 4036.8661 4276.9631 16818.1755 292.9448 12541.2124 16853.7191 293.8846 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 2836.9727 3101.4005 3212.6442 292.6782 -38.3688 -916.8506 0.0000 4040.4561 4343.5149 16872.4472 297.5032 12528.9323 16911.6510 295.0175 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 2847.9502 3093.3380 3240.6701 297.2313 -38.1035 -912.0562 0.0000 4042.9113 4316.1639 16888.1050 295.6298 12571.9411 16926.2274 294.7917 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 2833.1578 3148.1701 3236.7083 307.0770 -38.1302 -971.1618 0.0000 4042.5738 4346.0579 16904.4529 297.6774 12558.3950 16945.5843 297.0531 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 2818.2047 3148.9231 3242.3237 293.2130 -38.7302 -954.5133 0.0000 4050.9160 4353.5568 16913.8938 298.1910 12560.3370 16947.9705 296.7448 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 2795.7552 3160.2042 3222.2095 295.2153 -37.0756 -903.8624 0.0000 4047.6471 4342.3423 16922.4357 297.4229 12580.0934 16958.4260 296.4516 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 2837.5223 3139.0686 3268.5905 284.6502 -36.8484 -893.5400 0.0000 4050.7849 4297.6752 16947.9035 294.3635 12650.2283 16986.5264 297.5754 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: 119.716, 0.0140288/step Wall: 120.462, 0.0141159/step, 0.764613 hours remaining, 83.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7000 2821.1024 3156.2727 3232.0904 289.8485 -37.0907 -956.9437 0.0000 4048.2887 4359.8898 16913.4580 298.6248 12553.5683 16950.9509 296.9837 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, 83.445 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 2774.6406 3145.0571 3208.0137 300.9999 -38.5027 -907.7881 0.0000 4050.2985 4326.2302 16858.9492 296.3193 12532.7191 16896.3918 295.7814 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 2819.7349 3118.1882 3215.8725 285.3743 -38.6045 -936.0944 0.0000 4049.0280 4324.0681 16837.5671 296.1712 12513.4990 16880.4989 296.1079 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 2812.8611 3116.3289 3259.2082 284.7356 -38.1643 -888.5234 0.0000 4048.9591 4314.3780 16909.7831 295.5075 12595.4051 16949.4662 296.8253 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 2800.1960 3110.4391 3226.3201 278.2542 -37.9940 -906.1918 0.0000 4037.5622 4328.7981 16837.3838 296.4952 12508.5857 16875.3895 294.6207 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 2817.3609 3164.1025 3232.6430 293.2871 -39.7029 -981.5440 0.0000 4036.5743 4341.9612 16864.6821 297.3968 12522.7209 16902.2115 296.6787 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 2821.1315 3118.2710 3215.2654 289.3984 -38.2082 -935.7292 0.0000 4046.4606 4412.3060 16928.8956 302.2150 12516.5896 16973.3273 296.0917 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 2750.0310 3118.7846 3243.6651 301.8499 -39.0674 -899.6284 0.0000 4049.4847 4383.8990 16909.0187 300.2693 12525.1196 16946.8473 297.3599 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 2811.7478 3069.5600 3204.0152 300.8393 -40.0138 -909.2109 0.0000 4050.6832 4428.1658 16915.7865 303.3013 12487.6207 16954.8195 297.3981 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 2814.3335 3131.9889 3229.3761 289.0593 -39.1565 -917.8226 0.0000 4049.8757 4284.4300 16842.0844 293.4563 12557.6544 16876.9205 296.0320 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: 133.909, 0.0141928/step Wall: 134.741, 0.0142785/step, 0.769455 hours remaining, 83.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 2865.3689 3134.9146 3182.9039 279.4751 -39.5826 -977.3050 0.0000 4054.3943 4338.1460 16838.3152 297.1355 12500.1692 16879.3875 294.9590 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, 83.633 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 2791.4276 3188.3982 3223.6283 296.4023 -37.4796 -948.8121 0.0000 4052.4678 4231.3882 16797.4208 289.8232 12566.0326 16833.6427 294.0482 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 2818.8089 3127.7857 3210.4104 300.2394 -40.0459 -923.6798 0.0000 4046.3828 4302.7372 16842.6388 294.7102 12539.9016 16874.1399 294.0322 LDB: ============= START OF LOAD BALANCING ============== 139.113 LDB: ============== END OF LOAD BALANCING =============== 139.113 LDB: =============== DONE WITH MIGRATION ================ 139.113 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 2869.5945 3198.7651 3222.7457 303.7512 -39.4901 -982.5832 0.0000 4038.6641 4299.8113 16911.2586 294.5098 12611.4473 16949.4330 294.2977 LDB: ============= START OF LOAD BALANCING ============== 140.559 LDB: ============== END OF LOAD BALANCING =============== 140.559 LDB: =============== DONE WITH MIGRATION ================ 140.559 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 2777.3716 3141.5872 3235.8516 310.2501 -39.3734 -935.4877 0.0000 4039.5692 4384.9428 16914.7115 300.3408 12529.7687 16959.1075 298.4067 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 2801.5293 3163.6888 3196.7269 281.4034 -37.3128 -911.1840 0.0000 4043.7204 4329.3399 16867.9118 296.5323 12538.5718 16910.7526 296.4209 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 2836.3054 3110.0023 3209.8552 291.0975 -38.9061 -870.7339 0.0000 4039.3306 4343.6034 16920.5544 297.5093 12576.9510 16953.9278 297.7927 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 2845.8321 3121.1628 3224.0926 269.6228 -37.8880 -920.3845 0.0000 4044.2253 4325.0941 16871.7572 296.2415 12546.6630 16915.4054 296.9974 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 2795.5313 3133.6516 3205.7788 305.4356 -40.0383 -916.7821 0.0000 4044.4232 4290.0653 16818.0654 293.8423 12528.0001 16859.1551 294.5214 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 2833.2270 3139.7173 3248.7188 291.4390 -39.5926 -966.5622 0.0000 4039.4282 4280.8750 16827.2505 293.2128 12546.3755 16868.0179 294.6569 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: 148.211, 0.0143015/step Wall: 149.128, 0.0143872/step, 0.771316 hours remaining, 83.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9000 2830.8779 3134.1692 3207.4029 293.2367 -38.1262 -884.2508 0.0000 4034.3426 4223.6616 16801.3139 289.2940 12577.6523 16845.4141 294.3701 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, 83.633 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 2815.8135 3126.8076 3223.0051 289.0464 -39.7168 -952.5687 0.0000 4032.1635 4389.6153 16884.1658 300.6608 12494.5506 16925.5774 295.4097 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 2798.4013 3134.5156 3225.5581 300.5548 -39.0556 -894.6116 0.0000 4025.7189 4306.1353 16857.2168 294.9430 12551.0815 16893.5144 296.7208 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 2782.3696 3164.1278 3210.3795 304.7361 -37.9406 -880.3678 0.0000 4031.6655 4386.1327 16961.1029 300.4223 12574.9702 16998.9501 298.1548 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 2867.5790 3135.9517 3247.9252 288.3422 -37.8892 -937.6700 0.0000 4040.4700 4350.0994 16954.8083 297.9542 12604.7090 16990.1199 298.3733 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 2823.7222 3143.4395 3189.6099 297.2801 -38.1152 -953.4910 0.0000 4038.5337 4372.3650 16873.3443 299.4793 12500.9792 16914.6556 298.2833 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 2869.2194 3106.8616 3218.3290 288.6572 -38.8983 -967.8121 0.0000 4050.1633 4380.8936 16907.4138 300.0634 12526.5202 16945.8299 297.1044 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 2792.0219 3232.1143 3160.4046 297.4823 -39.7877 -955.5753 0.0000 4048.5805 4276.5422 16811.7826 292.9160 12535.2404 16851.1551 296.2387 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 2725.5530 3130.2722 3193.4149 292.3017 -39.2278 -826.4626 0.0000 4045.7383 4335.8445 16857.4342 296.9778 12521.5897 16891.2624 295.0481 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 2794.8034 3155.3611 3248.8795 295.8820 -40.0063 -934.4968 0.0000 4043.0764 4322.9502 16886.4497 296.0947 12563.4995 16922.5895 297.2116 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: 162.709, 0.0144982/step Wall: 163.712, 0.0145847/step, 0.777848 hours remaining, 83.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 2792.6827 3143.9118 3245.5881 279.6806 -39.2917 -894.1351 0.0000 4039.2462 4264.7710 16832.4535 292.1098 12567.6825 16868.7247 296.8491 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, 83.633 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 2845.3784 3104.4522 3231.9232 292.3522 -39.1582 -938.3878 0.0000 4033.5705 4336.5495 16866.6800 297.0261 12530.1305 16907.1739 296.0611 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 2834.3657 3116.9237 3222.6693 297.9332 -40.2162 -902.1930 0.0000 4035.7211 4241.1052 16806.3090 290.4888 12565.2038 16845.2016 297.2544 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 2757.5313 3156.1184 3198.5205 289.8131 -38.5492 -877.1745 0.0000 4039.8049 4278.7965 16804.8610 293.0704 12526.0646 16841.4374 294.4325 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 2823.4656 3153.8586 3199.9423 295.6586 -39.8189 -945.8912 0.0000 4051.0750 4353.6244 16891.9144 298.1957 12538.2900 16935.2898 295.2175 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 2803.2681 3184.9762 3185.8637 276.4198 -38.1323 -909.6810 0.0000 4050.8146 4350.8576 16904.3868 298.0061 12553.5292 16941.7614 296.6162 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 2873.4280 3151.5328 3169.2278 276.9795 -39.3728 -908.1918 0.0000 4047.1591 4359.4557 16930.2183 298.5951 12570.7627 16968.8226 298.7551 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 2839.5433 3190.6374 3173.5583 311.1167 -40.0595 -916.7432 0.0000 4054.1757 4310.6928 16922.9216 295.2551 12612.2287 16962.1966 299.9638 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 2799.0312 3123.7187 3212.8509 292.3406 -38.4266 -896.0442 0.0000 4053.1129 4338.2955 16884.8791 297.1457 12546.5836 16919.9805 297.5823 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 2855.0916 3094.2273 3207.7441 296.2953 -39.6954 -910.0907 0.0000 4054.3608 4397.0001 16954.9332 301.1666 12557.9331 16989.4472 299.1496 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: 176.98, 0.0142706/step Wall: 178.071, 0.0143587/step, 0.76181 hours remaining, 83.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11000 2846.9106 3046.0344 3175.6071 310.3529 -40.0906 -887.0608 0.0000 4055.0768 4387.8455 16894.6758 300.5396 12506.8304 16933.5657 298.2537 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 2872.1751 3140.8069 3161.8442 296.1034 -38.6430 -876.1600 0.0000 4058.3476 4320.0739 16934.5481 295.8977 12614.4742 16977.3124 297.7202 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 2826.4150 3133.5916 3190.8618 299.2229 -39.2626 -892.0640 0.0000 4049.1795 4373.0825 16941.0268 299.5284 12567.9442 16972.7271 298.4183 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 2831.0120 3193.2350 3179.7410 302.2922 -40.2334 -923.8849 0.0000 4044.4905 4341.9443 16928.5967 297.3956 12586.6524 16968.2516 299.3969 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 2827.9124 3166.2904 3173.5401 319.1814 -40.7019 -864.6422 0.0000 4039.9694 4253.6830 16875.2326 291.3503 12621.5496 16908.7435 297.3431 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 2830.1181 3141.1777 3180.8014 294.5893 -39.9638 -901.2551 0.0000 4050.1683 4349.9893 16905.6251 297.9467 12555.6358 16945.2688 297.1561 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 2855.1755 3142.0443 3212.1390 281.4077 -39.0670 -963.4397 0.0000 4048.4595 4355.4472 16892.1665 298.3205 12536.7194 16932.6416 297.7717 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 2834.0351 3195.3016 3186.2083 284.0947 -39.1588 -986.0822 0.0000 4052.0083 4368.8627 16895.2698 299.2394 12526.4071 16940.1719 297.0979 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 2841.4687 3148.4261 3185.0991 278.8495 -39.0691 -906.0122 0.0000 4046.5544 4343.3373 16898.6538 297.4911 12555.3165 16938.5199 297.7640 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 2896.8397 3154.0655 3221.8942 290.0019 -37.6210 -919.3799 0.0000 4054.9600 4293.6339 16954.3944 294.0867 12660.7605 16989.6392 297.7716 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: 191.306, 0.0143263/step Wall: 192.489, 0.0144175/step, 0.760926 hours remaining, 83.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 2856.4689 3145.1133 3198.4954 291.5806 -38.4596 -919.4524 0.0000 4052.7544 4409.3022 16995.8029 302.0092 12586.5007 17041.8555 300.0527 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 2835.2933 3175.5760 3209.0795 279.8401 -37.7933 -901.0631 0.0000 4050.4454 4422.7752 17034.1530 302.9320 12611.3778 17077.6201 301.1333 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 2843.6795 3220.0130 3200.7306 283.9496 -40.1697 -925.4548 0.0000 4050.8343 4390.5882 17024.1707 300.7274 12633.5824 17062.8054 301.4940 LDB: ============= START OF LOAD BALANCING ============== 196.894 LDB: ============== END OF LOAD BALANCING =============== 196.894 LDB: =============== DONE WITH MIGRATION ================ 196.894 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 2836.1527 3240.2587 3183.0469 288.4030 -39.0783 -895.9306 0.0000 4042.2663 4348.8012 17003.9197 297.8653 12655.1185 17039.0469 301.0388 LDB: ============= START OF LOAD BALANCING ============== 198.324 LDB: ============== END OF LOAD BALANCING =============== 198.324 LDB: =============== DONE WITH MIGRATION ================ 198.324 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 2922.6594 3220.8564 3176.6948 269.4753 -40.1000 -972.0583 0.0000 4034.0729 4383.3658 16994.9662 300.2327 12611.6005 17038.0281 301.3310 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 2898.6920 3161.2476 3191.0493 288.9613 -38.8479 -969.0987 0.0000 4036.5811 4382.3381 16950.9228 300.1624 12568.5846 16994.6018 299.6498 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 2886.0901 3199.5745 3197.0403 302.0183 -38.6368 -931.0211 0.0000 4033.2402 4397.3533 17045.6588 301.1908 12648.3054 17087.0569 300.9067 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 2797.7398 3246.2305 3193.6106 300.0698 -36.4380 -912.0131 0.0000 4031.1191 4359.6397 16979.9584 298.6077 12620.3186 17014.3072 301.1375 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 2867.2788 3182.8507 3229.7744 262.9996 -37.9471 -926.0121 0.0000 4035.7768 4359.2750 16973.9961 298.5827 12614.7211 17013.8587 299.1165 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 2866.2824 3127.2650 3246.0217 300.4915 -38.0024 -885.8174 0.0000 4032.7538 4306.6591 16955.6536 294.9788 12648.9945 16988.8952 301.0777 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: 205.531, 0.0142248/step Wall: 206.803, 0.0143141/step, 0.751491 hours remaining, 83.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13000 2888.2374 3239.3270 3193.2682 289.2420 -38.3412 -1008.3174 0.0000 4038.2626 4377.0884 16978.7670 299.8028 12601.6786 17025.0519 299.4082 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 2819.6895 3136.9032 3214.9405 284.0155 -38.7099 -889.3062 0.0000 4031.3934 4369.3823 16928.3083 299.2750 12558.9260 16965.3232 300.1939 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 2869.0892 3164.2595 3224.9796 275.9608 -39.3046 -912.0461 0.0000 4029.3665 4274.1792 16886.4841 292.7542 12612.3049 16923.9696 297.9000 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 2846.9987 3113.4660 3237.0431 293.1975 -39.4527 -933.6651 0.0000 4033.6354 4290.5291 16841.7520 293.8740 12551.2229 16884.5503 295.4163 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 2828.6481 3146.8898 3235.5634 299.1894 -39.2015 -944.0672 0.0000 4035.9977 4260.3221 16823.3417 291.8050 12563.0196 16862.9290 294.8717 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 2843.8761 3119.6018 3241.2832 320.3912 -38.3362 -930.9160 0.0000 4027.1026 4308.5418 16891.5445 295.1078 12583.0026 16933.4036 296.3213 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 2819.1170 3105.9877 3196.1165 318.4191 -37.7707 -916.8112 0.0000 4035.8291 4319.0809 16839.9682 295.8296 12520.8873 16870.8172 296.4525 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 2817.7063 3138.4081 3219.1382 284.2167 -36.9651 -941.7284 0.0000 4043.9589 4310.5410 16835.2757 295.2447 12524.7347 16876.0445 295.7219 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 2858.2011 3154.9949 3234.4556 301.7364 -39.0928 -1012.8635 0.0000 4047.4121 4225.0861 16769.9300 289.3916 12544.8439 16808.4430 294.0846 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 2834.3936 3083.5750 3225.4528 305.2657 -39.3295 -911.5293 0.0000 4054.7535 4233.5642 16786.1460 289.9723 12552.5818 16827.4105 291.1138 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: 219.796, 0.0142654/step Wall: 221.156, 0.0143533/step, 0.749559 hours remaining, 83.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 2823.4765 3154.5942 3212.0470 293.1869 -39.0423 -934.0967 0.0000 4058.5027 4277.5811 16846.2494 292.9872 12568.6683 16881.6046 293.5016 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 2830.9362 3137.8622 3223.5126 307.8399 -40.4844 -992.4597 0.0000 4059.0830 4311.7792 16838.0689 295.3295 12526.2898 16880.5764 295.1755 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 2815.9169 3074.5977 3204.7094 297.1653 -39.6865 -885.7138 0.0000 4059.2078 4399.0523 16925.2491 301.3072 12526.1968 16962.8581 296.8512 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 2889.1760 3095.9079 3200.2333 296.2294 -39.3523 -913.2189 0.0000 4058.3790 4367.4247 16954.7791 299.1409 12587.3544 16991.6959 298.5011 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 2854.0934 3155.0121 3202.8077 299.4025 -40.2283 -927.0010 0.0000 4052.3166 4370.7161 16967.1191 299.3663 12596.4030 17004.0724 298.6913 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 2883.9711 3226.3840 3195.3147 287.4797 -40.6986 -943.8172 0.0000 4044.4372 4336.0713 16989.1422 296.9934 12653.0709 17029.7124 299.2157 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 2834.6480 3157.5099 3217.4743 284.7816 -40.0462 -915.7299 0.0000 4048.3688 4402.4139 16989.4203 301.5374 12587.0065 17028.0921 301.1017 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 2844.7276 3140.7076 3228.0782 296.7503 -40.3551 -886.5278 0.0000 4047.6404 4389.2825 17020.3037 300.6380 12631.0211 17062.7892 301.8142 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 2878.0415 3148.6873 3228.9028 282.4110 -38.7970 -929.4716 0.0000 4042.9458 4355.0315 16967.7513 298.2920 12612.7198 17009.0264 299.8280 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 2888.1340 3172.0049 3210.9956 272.6591 -38.4787 -965.7336 0.0000 4046.2001 4364.6267 16950.4081 298.9492 12585.7814 16996.4492 299.8838 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: 233.839, 0.0140432/step Wall: 235.283, 0.0141272/step, 0.733829 hours remaining, 83.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15000 2831.2941 3141.7021 3226.8446 286.9546 -38.4589 -910.9557 0.0000 4049.2616 4393.3340 16979.9764 300.9155 12586.6424 17020.8453 298.7365 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 2816.6019 3158.4139 3229.6174 298.2230 -37.8802 -928.5351 0.0000 4045.7146 4443.7397 17025.8952 304.3680 12582.1555 17069.4539 300.0983 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 2809.4763 3153.3951 3212.7733 301.4007 -38.5915 -908.9286 0.0000 4043.9442 4460.0796 17033.5492 305.4872 12573.4695 17075.4854 301.9344 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 2886.2495 3194.5751 3215.7167 284.1744 -37.4000 -966.3744 0.0000 4038.1901 4394.6445 17009.7758 301.0053 12615.1313 17050.5077 300.2291 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 2840.6277 3149.2568 3207.0923 304.9272 -38.6953 -935.3814 0.0000 4043.4113 4385.1119 16956.3506 300.3523 12571.2386 17000.6824 300.0447 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 2876.7532 3096.9004 3240.6160 278.1525 -39.0092 -873.2914 0.0000 4041.7671 4309.2140 16931.1027 295.1538 12621.8886 16968.4576 299.2723 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 2790.2053 3063.8801 3231.3034 314.4101 -38.9319 -891.5723 0.0000 4041.4582 4348.2418 16858.9946 297.8270 12510.7529 16892.9616 297.5628 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 2816.7524 3091.1299 3222.8229 294.4081 -38.1741 -897.4396 0.0000 4056.0911 4322.5557 16868.1462 296.0676 12545.5905 16907.5604 297.0964 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 2887.7372 3113.8003 3181.1256 290.0246 -37.6543 -940.5207 0.0000 4063.2208 4359.7143 16917.4476 298.6128 12557.7333 16958.2982 296.3144 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 2851.4940 3110.6400 3236.2497 287.4481 -35.0779 -930.8544 0.0000 4070.5578 4309.4903 16899.9475 295.1727 12590.4572 16938.8891 296.3201 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: 247.63, 0.0137905/step Wall: 249.158, 0.0138744/step, 0.716846 hours remaining, 83.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 2807.9849 3134.1750 3231.0126 286.3620 -37.3780 -917.6312 0.0000 4080.6960 4359.9335 16945.1549 298.6278 12585.2214 16980.7352 296.8529 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 2834.3494 3163.4651 3220.7744 301.0610 -36.2140 -915.7692 0.0000 4075.7446 4249.8057 16893.2171 291.0847 12643.4114 16934.7257 297.6475 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 2844.4169 3177.7106 3214.7353 286.1312 -36.2295 -966.2238 0.0000 4075.1343 4266.0068 16861.6817 292.1944 12595.6749 16899.4468 295.6357 LDB: ============= START OF LOAD BALANCING ============== 253.581 LDB: ============== END OF LOAD BALANCING =============== 253.581 LDB: =============== DONE WITH MIGRATION ================ 253.581 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 2764.1620 3163.1548 3187.1904 290.8662 -36.9108 -899.4666 0.0000 4076.4326 4282.0253 16827.4539 293.2916 12545.4286 16869.2349 294.8949 LDB: ============= START OF LOAD BALANCING ============== 254.986 LDB: ============== END OF LOAD BALANCING =============== 254.986 LDB: =============== DONE WITH MIGRATION ================ 254.986 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 2823.4960 3086.3756 3219.9898 316.4797 -37.7892 -975.8340 0.0000 4082.2863 4372.3004 16887.3047 299.4748 12515.0043 16926.2481 294.9203 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 2801.6039 3133.4106 3210.0401 283.3031 -37.8273 -920.4077 0.0000 4071.1839 4317.1371 16858.4436 295.6965 12541.3065 16897.8215 295.0536 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 2840.6957 3084.4578 3214.2402 287.4418 -39.0755 -941.9311 0.0000 4068.3861 4356.9672 16871.1823 298.4246 12514.2151 16907.7132 296.2868 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 2886.0785 3090.6273 3212.2059 289.8173 -39.3622 -955.8940 0.0000 4074.1982 4344.8089 16902.4798 297.5918 12557.6709 16939.2825 297.1156 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 2912.9264 3084.5348 3219.1726 264.1455 -38.7315 -948.0507 0.0000 4069.3228 4380.2754 16943.5954 300.0211 12563.3199 16980.6514 299.2978 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 2865.5631 3102.6790 3239.6092 281.8889 -36.9255 -948.6179 0.0000 4059.5024 4319.7498 16883.4491 295.8755 12563.6993 16921.0451 298.5236 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: 261.623, 0.0139929/step Wall: 263.233, 0.0140749/step, 0.723292 hours remaining, 83.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17000 2891.6249 3121.8078 3219.4379 296.6797 -37.7540 -977.0137 0.0000 4063.1524 4313.3422 16891.2772 295.4366 12577.9349 16936.9355 296.1169 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 2862.4159 3166.5070 3233.9105 294.5996 -39.4718 -947.8533 0.0000 4070.1697 4350.9494 16991.2271 298.0124 12640.2777 17027.0299 298.8785 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 2811.6517 3196.7644 3203.8681 309.0211 -37.8867 -894.7091 0.0000 4060.7891 4398.7870 17048.2856 301.2890 12649.4986 17088.7415 300.6102 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 2820.9009 3127.2373 3247.3922 276.7162 -35.9574 -857.5303 0.0000 4060.3469 4376.9670 17016.0729 299.7945 12639.1059 17056.1416 302.3589 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 2898.7575 3141.7678 3203.5197 283.7096 -37.5428 -873.8241 0.0000 4057.0328 4341.5157 17014.9361 297.3663 12673.4204 17053.4915 300.5444 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 2805.6676 3096.5897 3237.4144 310.1244 -35.2434 -835.1825 0.0000 4058.5492 4422.7261 17060.6456 302.9287 12637.9195 17097.9806 300.7070 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 2853.4466 3142.2364 3199.7019 288.5981 -34.8173 -909.6004 0.0000 4059.5026 4523.7371 17122.8050 309.8473 12599.0679 17170.6309 304.2428 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 2862.1177 3133.0149 3233.1156 283.3347 -36.4587 -870.1069 0.0000 4067.6783 4455.2647 17127.9604 305.1574 12672.6957 17163.7795 306.7749 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 2859.5230 3119.7849 3229.8809 278.5810 -35.9288 -854.4947 0.0000 4080.1050 4463.8976 17141.3488 305.7487 12677.4512 17184.1423 305.5411 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 2901.2856 3125.5060 3237.6641 288.3914 -37.9802 -912.6372 0.0000 4080.2391 4495.7022 17178.1709 307.9271 12682.4687 17218.5636 304.8580 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: 275.694, 0.0140711/step Wall: 277.387, 0.0141541/step, 0.723431 hours remaining, 83.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 2919.7815 3194.2683 3217.5462 278.2665 -36.9691 -981.9830 0.0000 4072.3227 4467.0655 17130.2988 305.9656 12663.2333 17174.4783 305.4823 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 2826.3914 3191.4732 3231.0286 269.5675 -37.2000 -905.0961 0.0000 4061.6778 4454.7280 17092.5704 305.1206 12637.8424 17134.3718 303.5742 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 2935.3157 3128.9973 3213.1476 304.5244 -36.2713 -956.1464 0.0000 4074.3656 4356.2754 17020.2083 298.3772 12663.9329 17059.1690 302.0558 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 2848.8581 3159.4766 3206.4816 278.8852 -35.5723 -897.6276 0.0000 4068.2172 4404.2898 17033.0085 301.6659 12628.7188 17072.6916 300.3283 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 2885.3527 3056.4858 3210.7961 282.8181 -38.5556 -942.7652 0.0000 4061.7416 4401.4832 16917.3567 301.4737 12515.8735 16956.7150 298.8040 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 2911.7041 3110.8215 3229.4064 281.7071 -38.8658 -927.8571 0.0000 4065.0452 4339.0453 16971.0068 297.1971 12631.9615 17012.1004 299.4118 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 2859.3393 3157.4030 3233.2745 283.7720 -38.9098 -958.2106 0.0000 4062.5904 4441.6304 17040.8893 304.2235 12599.2589 17080.7925 300.2371 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 2877.1124 3159.9281 3236.6451 295.7428 -38.9693 -952.4602 0.0000 4066.4029 4376.6613 17021.0630 299.7735 12644.4017 17057.5302 301.5850 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 2860.3508 3166.8804 3223.2133 288.4829 -38.4301 -939.2868 0.0000 4069.3877 4346.7624 16977.3607 297.7256 12630.5983 17023.2932 300.6614 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 2861.5959 3107.6934 3247.0861 307.5848 -38.5355 -901.8513 0.0000 4071.5893 4378.5676 17033.7301 299.9041 12655.1626 17071.9623 300.0234 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: 289.843, 0.0141486/step Wall: 291.618, 0.0142314/step, 0.723427 hours remaining, 83.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19000 2866.2231 3230.5454 3217.4322 291.3746 -38.5883 -958.4904 0.0000 4071.6448 4388.7831 17068.9245 300.6038 12680.1414 17104.6197 301.7282 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 2830.5533 3193.2514 3238.8642 314.0447 -39.0951 -890.8900 0.0000 4079.2171 4321.4794 17047.4250 295.9939 12725.9456 17085.0302 303.2072 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 2833.8808 3107.1395 3227.7408 277.6025 -38.9409 -940.6210 0.0000 4082.8127 4457.9960 17007.6105 305.3444 12549.6145 17054.2220 301.2041 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 2883.9236 3091.7545 3257.4623 294.3174 -37.0965 -926.7624 0.0000 4088.0635 4401.8622 17053.5247 301.4996 12651.6625 17092.7763 301.6495 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 2863.4411 3221.3321 3215.2425 301.8093 -37.2499 -968.1849 0.0000 4082.8129 4369.1176 17048.3207 299.2568 12679.2031 17085.9340 302.3726 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 2808.7322 3135.2376 3232.9969 302.2556 -38.1210 -907.6538 0.0000 4073.9498 4394.7348 17002.1321 301.0115 12607.3973 17039.4480 300.0779 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 2930.3940 3062.9758 3173.4602 299.4750 -39.7424 -895.1814 0.0000 4067.7975 4400.1674 16999.3462 301.3835 12599.1788 17040.9945 301.2740 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 2861.2502 3152.9813 3211.6852 308.5016 -39.9000 -901.1400 0.0000 4063.0302 4317.6373 16974.0459 295.7308 12656.4086 17010.6606 300.5248 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 2830.2064 3126.3511 3246.0719 307.2062 -38.2453 -902.4152 0.0000 4059.6030 4371.4040 17000.1821 299.4134 12628.7781 17039.9437 301.3796 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 2830.4006 3083.3628 3240.9493 268.3870 -37.7146 -843.3417 0.0000 4058.5994 4376.8711 16977.5138 299.7879 12600.6428 17013.9552 299.9325 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: 303.895, 0.0140525/step Wall: 305.754, 0.0141363/step, 0.71467 hours remaining, 83.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 2843.5769 3153.5562 3202.3027 301.3556 -38.6647 -924.0031 0.0000 4062.0041 4388.0092 16988.1370 300.5508 12600.1278 17031.4646 299.3692 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 2838.5779 3114.3451 3224.3214 282.4303 -38.3028 -890.5971 0.0000 4063.6814 4459.1494 17053.6056 305.4234 12594.4563 17096.2702 301.8553 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 2837.5876 3173.6162 3208.2565 292.8110 -37.4642 -931.5317 0.0000 4062.5215 4397.6419 17003.4389 301.2106 12605.7970 17043.7913 302.2032 LDB: ============= START OF LOAD BALANCING ============== 310.082 LDB: ============== END OF LOAD BALANCING =============== 310.082 LDB: =============== DONE WITH MIGRATION ================ 310.082 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 2790.3883 3196.8914 3209.2130 283.4101 -38.6908 -966.6959 0.0000 4068.8145 4405.4962 16948.8267 301.7485 12543.3305 16991.6089 299.6057 LDB: ============= START OF LOAD BALANCING ============== 311.48 LDB: ============== END OF LOAD BALANCING =============== 311.481 LDB: =============== DONE WITH MIGRATION ================ 311.481 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 2848.5671 3106.2002 3195.1036 285.5157 -38.7778 -910.5321 0.0000 4064.1457 4418.9408 16969.1632 302.6694 12550.2224 17008.6416 298.3625 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 2783.5807 3198.7397 3207.1861 304.4879 -37.7208 -912.3872 0.0000 4056.2793 4421.0516 17021.2174 302.8140 12600.1658 17064.8692 301.2282 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 2845.2359 3096.6054 3235.2324 287.8219 -37.1185 -877.5131 0.0000 4053.9203 4441.0177 17045.2019 304.1815 12604.1842 17079.0304 300.4873 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 2845.2922 3135.4986 3213.8101 290.8369 -37.5522 -882.9763 0.0000 4042.7519 4402.6116 17010.2727 301.5510 12607.6611 17054.1859 302.4107 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 2919.0013 3154.3541 3225.1824 294.3131 -36.6731 -899.5522 0.0000 4048.8636 4360.7116 17066.2007 298.6811 12705.4892 17105.7760 302.3287 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 2975.5798 3126.8234 3245.3944 280.4852 -37.7387 -947.7437 0.0000 4056.8243 4334.7957 17034.4204 296.9060 12699.6247 17075.8088 301.5454 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: 317.9, 0.0140044/step Wall: 319.844, 0.01409/step, 0.708414 hours remaining, 83.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21000 2855.9467 3140.0556 3218.7546 297.2641 -37.9741 -931.1594 0.0000 4058.8616 4394.2790 16996.0281 300.9802 12601.7491 17040.1906 300.7560 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 2823.9253 3158.7133 3223.7115 296.8949 -37.2567 -900.4145 0.0000 4056.9810 4401.5223 17024.0771 301.4764 12622.5548 17058.4379 301.3756 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 2857.0994 3119.8451 3269.6200 269.1505 -37.0232 -947.3136 0.0000 4055.7907 4485.0297 17072.1986 307.1961 12587.1689 17115.6038 302.1760 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 2895.5202 3146.4895 3194.2682 299.6172 -38.2933 -914.1878 0.0000 4056.1333 4453.3351 17092.8825 305.0252 12639.5473 17133.5115 303.5784 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 2816.9431 3150.3048 3229.8926 307.5102 -37.4492 -927.8655 0.0000 4054.1966 4413.4095 17006.9422 302.2906 12593.5327 17051.3268 303.4014 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 2834.7068 3150.3119 3240.8141 297.4266 -38.7253 -908.4542 0.0000 4043.2408 4299.6079 16918.9286 294.4959 12619.3207 16961.6947 300.3154 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 2849.1381 3136.9929 3243.4675 289.1995 -39.3894 -953.5204 0.0000 4045.9193 4356.0978 16927.9052 298.3651 12571.8074 16969.2094 296.4657 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 2844.7367 3118.0038 3198.2326 285.5424 -38.5720 -912.3787 0.0000 4057.2858 4373.6576 16926.5081 299.5678 12552.8505 16967.6007 298.9709 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 2840.0343 3208.4659 3212.5223 303.5749 -37.4137 -977.8883 0.0000 4062.0537 4360.2835 16971.6326 298.6518 12611.3491 17012.7581 299.6092 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 2824.5199 3260.6238 3193.0433 278.9523 -35.9948 -922.2238 0.0000 4058.3418 4412.9146 17070.1771 302.2567 12657.2625 17102.3870 301.1259 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: 331.913, 0.0140129/step Wall: 333.944, 0.0140998/step, 0.704991 hours remaining, 83.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 2889.2074 3132.7464 3216.4075 287.5079 -35.9476 -915.1026 0.0000 4054.8291 4390.4607 17020.1088 300.7187 12629.6480 17061.1672 301.1237 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 2930.3470 3174.4350 3203.9905 294.9453 -35.7404 -914.1081 0.0000 4057.6442 4435.9906 17147.5042 303.8372 12711.5136 17182.9227 302.7051 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 2896.4609 3199.6262 3220.5358 291.5059 -36.1237 -945.8239 0.0000 4062.7052 4428.8871 17117.7735 303.3507 12688.8864 17163.8456 304.3538 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 2872.3443 3173.3679 3223.3658 271.2016 -37.8110 -907.6252 0.0000 4055.7906 4453.8487 17104.4827 305.0604 12650.6340 17146.9953 304.5769 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 2873.9923 3157.3300 3229.0846 284.2910 -34.7886 -880.1978 0.0000 4053.9683 4506.7698 17190.4496 308.6851 12683.6798 17226.5140 305.5593 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 2873.3508 3176.1416 3242.1676 283.7266 -35.1634 -903.8137 0.0000 4055.3654 4408.5985 17100.3735 301.9610 12691.7750 17139.5310 305.7814 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 2853.5158 3119.6751 3233.0324 275.9108 -36.1296 -926.1622 0.0000 4065.3584 4406.9240 16992.1247 301.8463 12585.2007 17029.3800 300.7090 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 2803.9736 3172.0361 3202.0045 284.0950 -36.3096 -905.3223 0.0000 4072.4091 4374.4151 16967.3014 299.6197 12592.8863 17008.0102 300.5962 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 2812.6323 3151.1635 3244.0493 304.2379 -33.2131 -939.5524 0.0000 4065.6281 4395.9826 17000.9283 301.0969 12604.9458 17041.8438 301.2195 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 2884.0812 3117.1741 3242.7993 310.8595 -35.3443 -942.4939 0.0000 4068.6436 4373.7019 17019.4214 299.5708 12645.7195 17060.4351 301.4368 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: 346.064, 0.0141517/step Wall: 348.184, 0.0142394/step, 0.708017 hours remaining, 83.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23000 2837.7211 3211.5469 3207.9031 290.7251 -36.6163 -978.6991 0.0000 4082.4431 4369.1914 16984.2152 299.2619 12615.0238 17029.8653 300.1138 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 2864.3612 3099.0117 3182.9294 298.6390 -37.2615 -894.0585 0.0000 4083.9685 4357.2395 16954.8293 298.4433 12597.5898 16990.1207 299.3330 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 2835.9225 3150.8605 3202.4508 287.6568 -37.9949 -930.4350 0.0000 4079.9393 4381.4362 16969.8361 300.1006 12588.3999 17005.5854 298.2552 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 2900.0043 3112.7630 3218.0271 264.8756 -37.9143 -904.6171 0.0000 4076.4163 4354.7897 16984.3445 298.2755 12629.5549 17022.2944 298.0108 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 2903.3126 3179.4813 3177.7529 306.3902 -36.0766 -910.7777 0.0000 4086.5189 4315.2841 17021.8857 295.5696 12706.6017 17059.6113 300.3945 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 2846.5910 3184.7936 3177.6457 280.7217 -38.6448 -892.2219 0.0000 4081.1448 4326.2453 16966.2755 296.3204 12640.0301 17001.9043 299.8035 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 2826.2122 3096.7435 3214.3544 285.1641 -39.1178 -869.1150 0.0000 4067.1248 4344.7889 16926.1551 297.5905 12581.3662 16969.7757 298.3251 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 2816.3819 3171.3180 3162.2771 307.0035 -36.4752 -880.7759 0.0000 4061.0559 4302.4232 16903.2086 294.6887 12600.7854 16941.8041 297.7397 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 2822.1487 3104.6309 3191.5293 289.8311 -35.9083 -887.2565 0.0000 4063.6990 4350.7461 16899.4204 297.9985 12548.6742 16933.6101 297.6411 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 2807.5460 3103.0039 3186.8412 309.5714 -36.4795 -882.8576 0.0000 4062.9759 4342.9241 16893.5253 297.4627 12550.6012 16936.6213 296.5156 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: 360.112, 0.0140479/step Wall: 362.32, 0.0141362/step, 0.698957 hours remaining, 83.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 2810.9533 3129.2808 3184.2117 290.8758 -36.4922 -926.5320 0.0000 4065.6608 4346.0610 16864.0191 297.6776 12517.9582 16899.2652 296.0420 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 2801.7251 3165.0678 3189.1409 279.0988 -37.4715 -929.7759 0.0000 4063.0748 4339.9930 16870.8529 297.2620 12530.8600 16910.9623 296.9659 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 2810.0572 3127.9353 3184.6062 276.1695 -37.8565 -933.2568 0.0000 4054.3764 4329.5568 16811.5881 296.5472 12482.0314 16851.3576 296.0382 LDB: ============= START OF LOAD BALANCING ============== 366.758 LDB: ============== END OF LOAD BALANCING =============== 366.758 LDB: =============== DONE WITH MIGRATION ================ 366.758 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 2864.9737 3082.9047 3202.3136 292.8983 -35.9394 -957.8273 0.0000 4056.7103 4342.7205 16848.7543 297.4488 12506.0338 16892.3078 295.8181 LDB: ============= START OF LOAD BALANCING ============== 368.214 LDB: ============== END OF LOAD BALANCING =============== 368.214 LDB: =============== DONE WITH MIGRATION ================ 368.214 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 2825.9820 3154.1891 3214.4592 267.4164 -38.4359 -934.6535 0.0000 4062.8054 4338.1681 16889.9308 297.1370 12551.7627 16932.0117 296.9274 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 2830.0723 3103.0217 3206.4807 280.7462 -37.9047 -908.2205 0.0000 4067.0312 4306.3054 16847.5323 294.9546 12541.2269 16884.0722 296.7918 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 2794.5007 3121.4585 3188.3329 301.4997 -35.4764 -923.7979 0.0000 4069.7065 4368.4630 16884.6870 299.2120 12516.2240 16925.5471 295.5298 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 2820.1531 3074.9683 3251.2004 286.4928 -37.1180 -936.3528 0.0000 4076.9048 4369.4307 16905.6792 299.2783 12536.2485 16949.0679 297.2912 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 2839.9832 3102.8124 3229.6785 288.0770 -39.9444 -954.8038 0.0000 4067.9971 4357.0787 16890.8786 298.4322 12533.7999 16931.3585 297.5063 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 2781.6827 3176.2376 3185.0676 302.7459 -38.3282 -911.1010 0.0000 4057.6215 4302.7257 16856.6518 294.7094 12553.9261 16897.7359 296.1718 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: 374.237, 0.0141249/step Wall: 376.531, 0.0142112/step, 0.69872 hours remaining, 83.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25000 2825.4895 3139.0561 3241.4781 291.9476 -36.7525 -926.3785 0.0000 4065.7079 4362.2853 16962.8334 298.7889 12600.5481 17002.7595 297.6462 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 2834.9957 3133.7464 3202.2454 293.4059 -37.1670 -953.0817 0.0000 4061.4817 4353.4668 16889.0932 298.1849 12535.6264 16926.8176 297.3877 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 2837.5983 3175.8801 3207.0910 305.8327 -37.8563 -928.7946 0.0000 4057.3326 4362.3761 16979.4598 298.7951 12617.0837 17020.6536 297.2980 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 2844.3372 3185.6258 3253.1006 328.0817 -37.6686 -958.4313 0.0000 4056.5671 4375.5128 17047.1253 299.6949 12671.6125 17084.6181 302.8799 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 2820.4238 3213.6326 3253.0270 279.6789 -38.2674 -927.9541 0.0000 4063.5994 4271.5972 16935.7373 292.5773 12664.1402 16972.0115 299.6580 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 2837.3570 3117.7666 3174.2046 272.2178 -35.2995 -857.2738 0.0000 4071.2097 4317.7099 16897.8923 295.7357 12580.1824 16931.6496 296.9232 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 2846.9670 3101.7142 3216.8829 311.3629 -35.4647 -917.9402 0.0000 4073.7596 4313.8719 16911.1536 295.4729 12597.2818 16952.5110 297.3939 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 2828.3976 3151.2890 3190.0706 294.8857 -36.7858 -929.0250 0.0000 4075.9027 4359.8948 16934.6295 298.6251 12574.7347 16974.6980 298.7441 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 2862.5815 3054.6253 3222.0729 316.4461 -39.7391 -886.2818 0.0000 4074.9589 4407.6367 17012.3005 301.8952 12604.6638 17050.1258 298.8898 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 2915.4290 3151.5317 3185.4515 279.7535 -37.6125 -952.9175 0.0000 4075.0747 4369.9993 16986.7097 299.3172 12616.7104 17029.6951 301.7146 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: 388.185, 0.0139478/step Wall: 390.564, 0.0140327/step, 0.686043 hours remaining, 83.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 2882.8854 3191.0835 3222.9529 306.6678 -37.3628 -995.7756 0.0000 4072.3964 4420.0063 17062.8538 302.7424 12642.8475 17105.9522 301.2440 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 2850.0751 3156.8554 3200.9961 288.5157 -36.9916 -908.3353 0.0000 4070.5249 4393.2433 17014.8835 300.9093 12621.6402 17057.6525 299.9995 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 2813.5889 3125.4407 3229.8198 301.0984 -35.5591 -853.9984 0.0000 4071.5676 4363.7678 17015.7256 298.8904 12651.9578 17052.7062 301.4283 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 2840.8612 3141.1417 3184.3441 304.2588 -36.6768 -932.5059 0.0000 4075.3734 4411.9825 16988.7791 302.1928 12576.7965 17032.9597 299.1248 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 2827.6146 3157.3277 3183.5523 300.7980 -38.7396 -930.0896 0.0000 4060.5048 4426.6604 16987.6285 303.1982 12560.9682 17028.1413 300.7529 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 2814.5089 3176.1277 3213.0743 290.3706 -39.0992 -910.6738 0.0000 4060.0454 4321.5514 16925.9053 295.9989 12604.3539 16967.7129 300.1051 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 2783.2870 3153.0668 3202.2303 277.4386 -36.7628 -911.1597 0.0000 4072.8677 4381.9796 16922.9477 300.1378 12540.9681 16962.9347 299.5169 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 2808.3238 3165.5001 3160.8580 283.1042 -37.2239 -933.9279 0.0000 4085.0497 4332.4181 16864.1020 296.7432 12531.6839 16910.6538 297.0701 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 2865.6696 3106.4079 3185.1085 294.2747 -38.3076 -956.8449 0.0000 4085.2233 4363.1917 16904.7231 298.8510 12541.5314 16946.2088 297.9353 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 2868.6115 3077.0937 3192.7264 294.3133 -37.6179 -924.3599 0.0000 4083.7595 4302.5881 16857.1147 294.7000 12554.5265 16897.0215 296.5121 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: 402.231, 0.0140464/step Wall: 404.696, 0.014132/step, 0.686972 hours remaining, 83.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27000 2765.7327 3148.3395 3192.3543 285.3947 -37.6306 -916.6702 0.0000 4088.3892 4262.1654 16788.0750 291.9313 12525.9096 16824.4490 293.7258 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 2791.2970 3150.8725 3171.7968 293.2050 -37.0932 -925.2794 0.0000 4079.4377 4271.8261 16796.0626 292.5930 12524.2365 16834.1638 292.7861 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 2817.3076 3136.6653 3195.2639 291.0618 -37.1992 -921.1575 0.0000 4082.3358 4312.4926 16876.7703 295.3784 12564.2777 16918.6063 294.9501 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 2832.1279 3166.2382 3204.6098 297.9562 -37.8109 -934.4227 0.0000 4077.6137 4277.5099 16883.8221 292.9823 12606.3122 16920.8573 297.1235 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 2861.6616 3107.8918 3191.9474 302.8938 -37.6172 -907.0113 0.0000 4078.5668 4314.3708 16912.7037 295.5070 12598.3329 16953.2188 297.0941 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 2836.7643 3115.0235 3177.9049 297.5343 -37.4695 -918.1181 0.0000 4086.1643 4288.4769 16846.2806 293.7335 12557.8037 16886.0643 297.4699 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 2794.2188 3216.1437 3201.6936 272.0273 -36.4780 -959.4983 0.0000 4091.6280 4346.6252 16926.3603 297.7163 12579.7351 16967.9505 296.2619 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 2854.8264 3112.4057 3172.5359 272.9980 -35.2386 -932.6167 0.0000 4085.0967 4359.3840 16889.3913 298.5901 12530.0073 16931.0453 296.3462 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 2832.9211 3152.9968 3155.3174 290.7071 -36.7076 -921.3033 0.0000 4082.5682 4339.5088 16896.0084 297.2288 12556.4996 16932.5610 297.6020 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 2858.3835 3185.9616 3182.4434 277.9389 -38.3025 -923.6285 0.0000 4087.3911 4315.1285 16945.3159 295.5589 12630.1874 16986.3143 297.8165 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: 416.307, 0.0140758/step Wall: 418.857, 0.0141616/step, 0.684477 hours remaining, 83.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 2886.6921 3109.0031 3195.9573 279.5598 -37.8812 -924.9157 0.0000 4087.6092 4303.6497 16899.6744 294.7727 12596.0247 16938.4059 298.4056 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 2891.8864 3120.5113 3169.2934 296.1001 -37.0234 -970.1904 0.0000 4084.6997 4344.1472 16899.4242 297.5465 12555.2770 16938.6398 297.9032 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 2869.0408 3162.0540 3163.3620 280.7825 -36.0538 -989.2244 0.0000 4088.8150 4350.4321 16889.2082 297.9770 12538.7761 16932.6950 297.8910 LDB: ============= START OF LOAD BALANCING ============== 423.285 LDB: ============== END OF LOAD BALANCING =============== 423.285 LDB: =============== DONE WITH MIGRATION ================ 423.285 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 2809.1915 3120.1011 3201.8090 279.4458 -35.8427 -880.6296 0.0000 4092.6856 4348.3618 16935.1226 297.8352 12586.7607 16972.7144 297.5937 LDB: ============= START OF LOAD BALANCING ============== 424.703 LDB: ============== END OF LOAD BALANCING =============== 424.703 LDB: =============== DONE WITH MIGRATION ================ 424.703 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 2817.7472 3127.0939 3195.4700 277.2672 -36.3166 -881.7716 0.0000 4092.0562 4362.0074 16953.5537 298.7698 12591.5463 16990.7597 296.9636 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 2873.5223 3138.1297 3220.6994 312.4093 -37.2113 -949.6355 0.0000 4081.7115 4318.7097 16958.3352 295.8042 12639.6255 16996.9031 298.6949 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 2861.9529 3206.4479 3183.4014 299.4960 -36.4345 -957.2365 0.0000 4071.8145 4299.4232 16928.8651 294.4832 12629.4419 16974.1599 296.3744 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 2878.0673 3207.1213 3153.3293 276.2687 -34.8395 -973.6676 0.0000 4073.9453 4356.6047 16936.8294 298.3998 12580.2247 16976.6987 298.8441 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 2879.9435 3137.6961 3131.2348 290.2653 -34.2576 -914.3571 0.0000 4064.8393 4396.7241 16952.0883 301.1477 12555.3642 16990.6428 299.8322 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 2856.9135 3094.0868 3176.5369 301.1591 -37.1107 -849.1302 0.0000 4066.3122 4329.7555 16938.5231 296.5608 12608.7675 16973.5589 298.8342 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: 430.486, 0.0141791/step Wall: 433.124, 0.0142665/step, 0.685586 hours remaining, 83.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29000 2881.4168 3161.3203 3190.3327 304.7245 -36.6000 -975.7296 0.0000 4066.8629 4409.5444 17001.8722 302.0258 12592.3277 17046.1984 299.8192 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 2848.2093 3176.2788 3209.7901 286.2077 -36.1779 -926.4380 0.0000 4064.3276 4358.1899 16980.3876 298.5084 12622.1976 17023.2547 300.0847 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 2815.4898 3164.5667 3192.5964 295.8947 -38.0230 -930.3208 0.0000 4071.9273 4375.7559 16947.8870 299.7115 12572.1311 16987.8773 299.9042 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 2877.6118 3132.5926 3173.0844 304.7586 -37.2773 -900.2806 0.0000 4077.2656 4369.5912 16997.3463 299.2893 12627.7552 17032.7231 299.9395 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 2851.4537 3170.6593 3182.6094 291.5400 -38.3120 -905.7211 0.0000 4080.1836 4403.3987 17035.8116 301.6049 12632.4129 17081.5643 301.2116 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 2874.9870 3158.2143 3205.6581 294.4530 -37.6668 -933.4614 0.0000 4083.2076 4333.0320 16978.4238 296.7852 12645.3918 17024.3063 300.9290 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 2796.4166 3147.3613 3210.7361 276.8796 -38.2356 -857.7197 0.0000 4078.1419 4387.6730 17001.2532 300.5278 12613.5802 17034.6671 300.8416 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 2865.5855 3103.1191 3183.7246 288.4187 -38.1744 -916.6820 0.0000 4075.1064 4365.5110 16926.6089 299.0098 12561.0979 16966.4338 299.5954 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 2848.3143 3125.1240 3172.9306 298.1199 -35.1391 -928.2600 0.0000 4071.7373 4341.1458 16893.9729 297.3409 12552.8270 16933.2814 298.2796 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 2842.9522 3094.7077 3195.8012 291.2359 -34.8109 -896.3862 0.0000 4065.2379 4286.8088 16845.5467 293.6192 12558.7379 16879.9661 297.2790 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: 445.04, 0.0145542/step Wall: 447.769, 0.0146454/step, 0.699722 hours remaining, 83.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 2751.1818 3178.9208 3208.6639 303.6401 -37.3890 -926.7440 0.0000 4076.3378 4321.4551 16876.0666 295.9923 12554.6115 16914.5009 295.8724 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 2810.2607 3156.2702 3187.6757 287.5170 -37.0678 -924.8308 0.0000 4072.6178 4297.5938 16850.0364 294.3579 12552.4427 16890.4840 296.6956 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 2823.0555 3135.0054 3175.2325 297.4443 -36.6189 -959.3580 0.0000 4074.4216 4313.5833 16822.7655 295.4531 12509.1822 16860.9411 297.5071 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 2823.7568 3161.6930 3208.1754 275.2843 -38.5923 -908.4943 0.0000 4076.3392 4245.0042 16843.1663 290.7559 12598.1621 16879.8402 296.1750 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 2865.9889 3042.0749 3201.6197 295.5594 -37.2303 -881.4303 0.0000 4077.7089 4326.3218 16890.6130 296.3256 12564.2912 16929.4571 296.6085 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 2856.1371 3133.2125 3157.4228 307.7827 -37.1905 -938.4050 0.0000 4081.7392 4345.3029 16906.0018 297.6257 12560.6989 16940.6021 297.8857 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 2876.6780 3102.6339 3196.4592 275.9796 -36.3603 -961.6488 0.0000 4078.4758 4301.4072 16833.6247 294.6191 12532.2175 16871.7355 295.5864 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 2789.2517 3087.1673 3180.0927 285.7420 -36.3080 -901.4057 0.0000 4077.8408 4296.4629 16778.8438 294.2805 12482.3808 16823.1464 294.2235 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 2813.6741 3137.5807 3205.3148 286.1863 -35.4716 -966.2566 0.0000 4081.6620 4294.4722 16817.1620 294.1441 12522.6897 16862.3862 293.9289 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 2771.6185 3126.0424 3196.4533 315.6515 -36.0996 -953.7216 0.0000 4078.0113 4336.5260 16834.4818 297.0245 12497.9558 16875.7149 295.5775 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: 459.188, 0.014148/step Wall: 462.005, 0.0142359/step, 0.676206 hours remaining, 83.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31000 2872.4378 3122.5648 3202.3643 300.6623 -35.1610 -966.8230 0.0000 4070.4149 4280.9022 16847.3624 293.2146 12566.4602 16880.7419 295.0295 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 2797.2607 3152.2446 3239.1198 328.5977 -35.9658 -952.1808 0.0000 4066.1845 4288.9028 16884.1635 293.7626 12595.2607 16925.0680 296.6000 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 2791.4472 3112.9622 3218.4377 301.6807 -35.9370 -894.6338 0.0000 4072.7346 4304.0132 16870.7048 294.7976 12566.6916 16909.7892 296.6395 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 2877.4934 3141.6728 3208.3865 289.1429 -35.3544 -974.2202 0.0000 4079.4301 4336.5586 16923.1097 297.0268 12586.5511 16958.2787 297.4276 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 2815.8551 3199.6203 3191.1330 290.2767 -35.8990 -973.3854 0.0000 4080.9309 4356.1377 16924.6693 298.3678 12568.5317 16962.0940 299.2879 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 2831.2051 3190.8052 3184.6767 282.3651 -36.6347 -923.3139 0.0000 4078.9222 4369.9820 16978.0078 299.3160 12608.0258 17011.3514 299.8167 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 2836.8391 3116.7441 3213.3109 299.3805 -35.4629 -936.0609 0.0000 4071.8908 4376.0758 16942.7173 299.7334 12566.6415 16979.7595 300.3452 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 2870.7875 3206.3320 3218.7059 300.9868 -35.2928 -954.6327 0.0000 4077.8567 4274.8889 16959.6323 292.8028 12684.7434 16997.6822 298.5885 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 2793.5285 3142.9262 3177.6694 312.5787 -35.2818 -910.1182 0.0000 4078.8655 4382.5120 16942.6804 300.1743 12560.1683 16983.0022 298.3012 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 2884.3025 3080.9094 3205.0470 298.4778 -35.7616 -899.8646 0.0000 4074.7706 4329.1108 16936.9919 296.5166 12607.8811 16974.0910 299.6415 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: 473.294, 0.0141059/step Wall: 476.197, 0.014192/step, 0.670178 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 2803.6532 3061.8558 3197.2815 300.3929 -36.7197 -898.5662 0.0000 4071.2209 4359.6880 16858.8065 298.6110 12499.1184 16897.5721 297.9547 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 2798.3862 3122.4351 3167.4260 299.1859 -35.4154 -924.2332 0.0000 4070.6077 4388.3639 16886.7562 300.5751 12498.3923 16929.8194 296.9670 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 2763.3158 3123.7303 3218.6854 291.4798 -35.1177 -883.2172 0.0000 4072.3356 4303.5119 16854.7239 294.7633 12551.2119 16891.1283 297.3366 LDB: ============= START OF LOAD BALANCING ============== 480.534 LDB: ============== END OF LOAD BALANCING =============== 480.534 LDB: =============== DONE WITH MIGRATION ================ 480.534 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 2800.4303 3103.5685 3211.5023 287.0555 -35.9688 -909.8559 0.0000 4079.3643 4363.4294 16899.5256 298.8672 12536.0962 16935.0421 295.4521 LDB: ============= START OF LOAD BALANCING ============== 481.937 LDB: ============== END OF LOAD BALANCING =============== 481.937 LDB: =============== DONE WITH MIGRATION ================ 481.937 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 2842.0281 3146.9486 3194.3770 294.2939 -36.6439 -960.8370 0.0000 4078.7297 4349.6333 16908.5296 297.9223 12558.8964 16946.0599 297.3399 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 2863.4800 3116.1212 3160.9003 299.1205 -35.7828 -955.7665 0.0000 4083.3162 4362.6367 16894.0255 298.8129 12531.3888 16936.7459 295.9329 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 2814.9483 3127.4598 3188.1499 295.1567 -36.5717 -921.3744 0.0000 4081.5253 4392.4397 16941.7336 300.8543 12549.2939 16986.2234 297.2831 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 2848.1895 3049.8383 3200.9595 297.9605 -35.5685 -866.5736 0.0000 4073.2486 4318.3672 16886.4216 295.7808 12568.0544 16923.2634 298.1956 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 2911.0725 3012.8462 3205.4795 297.6648 -36.0004 -961.8112 0.0000 4081.4486 4279.9409 16790.6410 293.1488 12510.7001 16831.6956 295.4448 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 2834.5594 3063.2875 3217.2523 286.3403 -36.3692 -944.4398 0.0000 4076.9115 4303.7668 16801.3089 294.7807 12497.5421 16839.0867 294.3491 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: 487.484, 0.0141899/step Wall: 490.473, 0.0142757/step, 0.670164 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33000 2799.9373 3082.6841 3180.8122 293.7863 -36.0539 -947.8941 0.0000 4071.0390 4329.7795 16774.0904 296.5624 12444.3109 16817.6667 294.5415 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 2806.8986 3084.1757 3232.0606 287.5422 -34.5798 -922.5063 0.0000 4069.7805 4251.6435 16775.0150 291.2106 12523.3715 16809.3795 292.6219 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 2866.1178 3100.7413 3192.5711 291.2957 -35.5189 -947.2610 0.0000 4064.0391 4297.2796 16829.2647 294.3364 12531.9852 16869.3111 293.6722 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 2844.6208 3103.7400 3207.8754 284.9487 -37.1759 -894.1989 0.0000 4060.5007 4281.6169 16851.9278 293.2636 12570.3109 16891.7876 294.3574 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 2788.9545 3155.3222 3202.5102 296.0446 -36.3627 -941.3238 0.0000 4059.6885 4369.2758 16894.1092 299.2677 12524.8334 16934.9518 296.3178 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 2800.4693 3141.6040 3191.2394 300.0296 -37.5564 -839.4959 0.0000 4058.1910 4306.3194 16920.8004 294.9556 12614.4809 16949.7350 297.2093 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 2814.2895 3126.5337 3215.1745 309.6859 -39.1850 -932.7245 0.0000 4060.5098 4364.9748 16919.2586 298.9731 12554.2838 16961.5195 299.4336 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 2812.3475 3129.6925 3199.9085 295.3001 -38.9350 -976.0622 0.0000 4075.1696 4415.4928 16912.9138 302.4332 12497.4211 16953.2186 299.4267 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 2888.6660 3052.7036 3211.3070 294.8627 -38.3853 -954.5026 0.0000 4079.9248 4370.9197 16905.4960 299.3803 12534.5763 16945.9851 299.0007 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 2817.2151 3198.6680 3218.4403 289.4235 -39.3300 -906.8787 0.0000 4074.0555 4301.7102 16953.3040 294.6399 12651.5938 16991.5402 297.7255 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: 502.143, 0.0146587/step Wall: 505.222, 0.0147493/step, 0.688299 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 2838.4727 3051.3753 3239.4959 292.0035 -37.9987 -904.9896 0.0000 4067.0770 4294.6541 16840.0902 294.1566 12545.4361 16869.2554 297.8114 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 2860.4994 3078.2872 3217.8408 289.3495 -37.1762 -967.7926 0.0000 4070.2096 4356.2692 16867.4869 298.3768 12511.2178 16903.5739 297.1747 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 2863.6377 3134.4169 3177.6520 300.1994 -36.4905 -950.3266 0.0000 4068.9628 4288.0210 16846.0728 293.7022 12558.0518 16883.3550 296.2627 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 2902.3360 3201.7803 3180.9461 299.4815 -35.9566 -1019.1751 0.0000 4074.5463 4275.1314 16879.0899 292.8194 12603.9585 16920.9627 295.2338 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 2812.1153 3164.7212 3196.4535 294.4247 -36.8233 -904.4646 0.0000 4070.2926 4340.0138 16936.7331 297.2634 12596.7193 16973.6389 298.7098 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 2821.9280 3162.6348 3204.0149 298.2017 -38.3980 -913.6543 0.0000 4066.1375 4372.0532 16972.9178 299.4579 12600.8646 17015.8363 299.7110 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 2907.1719 3136.8448 3225.8027 330.7078 -37.9393 -964.1247 0.0000 4069.0811 4395.3582 17062.9025 301.0542 12667.5444 17107.1517 301.0960 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 2850.8479 3127.7302 3250.8667 304.2256 -36.9668 -947.0024 0.0000 4066.2905 4411.6144 17027.6060 302.1676 12615.9916 17069.1872 300.4598 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 2873.5824 3119.1191 3212.2117 301.7010 -37.8594 -948.7385 0.0000 4063.5877 4415.9651 16999.5690 302.4656 12583.6040 17039.2631 302.6853 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 2826.2967 3128.8943 3201.8395 308.8651 -37.2837 -948.5343 0.0000 4069.2747 4429.9587 16979.3110 303.4241 12549.3523 17019.1977 300.9472 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: 516.221, 0.0140782/step Wall: 519.386, 0.014164/step, 0.657051 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35000 2855.0135 3172.0388 3230.3248 292.9007 -35.1817 -968.7773 0.0000 4074.1675 4394.1674 17014.6539 300.9726 12620.4865 17057.6717 301.2964 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 2861.6718 3111.4225 3189.1835 297.4166 -35.7677 -935.9674 0.0000 4079.5657 4421.9127 16989.4378 302.8730 12567.5251 17034.8398 300.3860 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 2813.7847 3235.5718 3228.2853 275.2855 -37.9634 -907.9951 0.0000 4077.6070 4338.5020 17023.0780 297.1599 12684.5760 17060.0598 300.8053 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 2830.2227 3150.5903 3187.4282 300.2466 -38.4413 -950.3260 0.0000 4078.4297 4517.5241 17075.6743 309.4217 12558.1501 17118.5599 303.0582 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 2917.0989 3128.2143 3197.1029 276.7260 -38.8215 -937.1957 0.0000 4079.2915 4456.8186 17079.2350 305.2638 12622.4164 17115.8121 302.6941 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 2835.9961 3104.3236 3224.5149 283.0958 -39.5489 -932.9015 0.0000 4080.0925 4455.3821 17010.9546 305.1654 12555.5724 17055.2741 303.2528 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 2859.7834 3104.5182 3238.1048 297.5728 -37.5056 -917.3120 0.0000 4080.8173 4419.9116 17045.8906 302.7359 12625.9790 17085.1075 300.1497 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 2853.4163 3129.1291 3204.9859 310.0579 -36.3462 -911.2165 0.0000 4081.6018 4397.2828 17028.9111 301.1860 12631.6283 17064.5102 302.2380 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 2834.2475 3108.6030 3231.4039 329.3164 -37.4850 -938.8222 0.0000 4082.1139 4460.5222 17069.8997 305.5175 12609.3775 17110.4907 302.3058 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 2836.1788 3101.4565 3230.6071 297.5980 -37.3417 -915.1545 0.0000 4066.8204 4432.7794 17012.9438 303.6173 12580.1645 17049.4231 304.9528 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: 530.503, 0.0142818/step Wall: 533.757, 0.0143708/step, 0.662654 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 2851.9648 3211.2209 3214.5055 288.6622 -36.4863 -950.6927 0.0000 4054.1291 4414.4099 17047.7134 302.3591 12633.3035 17088.9562 302.7758 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 2873.2199 3172.0674 3231.8244 302.4082 -38.5363 -928.3422 0.0000 4053.0135 4336.4231 17002.0780 297.0175 12665.6549 17043.5606 301.2637 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 2878.2953 3116.2230 3239.7740 297.0940 -39.5261 -940.2598 0.0000 4067.5120 4393.9399 17013.0523 300.9570 12619.1124 17054.4886 302.2594 LDB: ============= START OF LOAD BALANCING ============== 538.183 LDB: ============== END OF LOAD BALANCING =============== 538.183 LDB: =============== DONE WITH MIGRATION ================ 538.183 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 2865.8676 3106.1665 3208.5844 306.7227 -37.3369 -904.4436 0.0000 4073.8632 4358.9218 16978.3456 298.5585 12619.4239 17017.2036 301.1231 LDB: ============= START OF LOAD BALANCING ============== 539.609 LDB: ============== END OF LOAD BALANCING =============== 539.609 LDB: =============== DONE WITH MIGRATION ================ 539.609 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 2852.7830 3071.8702 3210.9543 294.1238 -38.2760 -951.0275 0.0000 4074.6951 4404.1403 16919.2631 301.6557 12515.1229 16959.3103 299.5385 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 2849.1449 3065.5586 3204.2428 312.5858 -38.6406 -929.4596 0.0000 4073.6955 4388.3807 16925.5081 300.5762 12537.1274 16963.1783 299.6900 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 2860.6448 3181.9248 3164.5463 292.5232 -37.7744 -920.5889 0.0000 4065.5289 4382.9647 16989.7695 300.2053 12606.8047 17030.5814 301.7695 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 2851.2430 3151.3393 3177.2806 300.9377 -38.1616 -946.8034 0.0000 4070.2809 4376.6397 16942.7561 299.7721 12566.1164 16983.2570 301.4517 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 2842.0680 3117.9846 3194.3880 323.2449 -38.9384 -919.2734 0.0000 4083.7053 4402.9603 17006.1393 301.5748 12603.1790 17042.7366 299.5627 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 2896.9496 3151.1778 3196.4980 319.3111 -36.8162 -940.7651 0.0000 4085.9162 4340.5220 17012.7933 297.2982 12672.2713 17050.2260 300.5531 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: 544.623, 0.0141208/step Wall: 547.962, 0.0142048/step, 0.651055 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37000 2886.4706 3147.4383 3191.9458 278.0685 -37.0561 -980.1015 0.0000 4088.1275 4521.6870 17096.5801 309.7069 12574.8931 17137.2128 303.0741 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 2837.0048 3138.0910 3217.2443 313.6312 -37.7221 -932.7555 0.0000 4085.4463 4391.3584 17012.2984 300.7802 12620.9400 17055.7386 302.8321 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 2880.9591 3163.5598 3217.4018 290.4809 -38.4625 -978.1244 0.0000 4085.9493 4355.9742 16977.7383 298.3566 12621.7640 17019.3735 301.4704 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 2842.6716 3200.3362 3242.2739 282.2612 -39.0290 -981.1399 0.0000 4078.5932 4412.7842 17038.7516 302.2477 12625.9674 17080.8962 300.7302 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 2899.3972 3163.4440 3213.5614 301.2037 -38.7629 -926.4547 0.0000 4069.5159 4411.1809 17093.0854 302.1379 12681.9046 17132.0568 302.6451 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 2834.9896 3149.3395 3229.0616 295.1345 -37.9606 -945.6370 0.0000 4071.6636 4507.3941 17103.9853 308.7279 12596.5912 17147.8768 304.1906 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 2866.0902 3163.4246 3243.2277 300.6947 -38.2532 -947.5409 0.0000 4072.5085 4396.4620 17056.6134 301.1298 12660.1514 17099.9808 305.9813 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 2904.3746 3153.4916 3230.3965 283.5756 -38.3674 -984.6875 0.0000 4076.4660 4393.3858 17018.6352 300.9191 12625.2494 17062.1850 301.0754 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 2872.5703 3181.3303 3189.5769 303.0796 -36.1517 -913.1492 0.0000 4073.8398 4420.4857 17091.5817 302.7752 12671.0960 17132.7787 302.6177 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 2813.5436 3131.3239 3226.9104 287.3435 -37.2796 -911.8976 0.0000 4078.3292 4450.5954 17038.8689 304.8376 12588.2735 17081.0705 303.3447 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: 558.766, 0.0141422/step Wall: 562.19, 0.0142283/step, 0.64818 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 2930.4471 3152.3328 3192.2925 290.9501 -38.6596 -980.2900 0.0000 4083.3707 4424.7879 17055.2314 303.0699 12630.4435 17093.5613 301.9406 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 2853.0740 3154.7963 3214.7454 303.1571 -39.3656 -929.0593 0.0000 4077.2670 4410.0543 17044.6693 302.0607 12634.6149 17088.5309 302.5253 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 2847.5686 3112.7872 3186.2718 290.6296 -40.1703 -906.0189 0.0000 4078.0185 4481.8770 17050.9635 306.9801 12569.0865 17092.4647 301.9167 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 2902.6824 3141.1032 3209.1955 302.2693 -38.6047 -910.7681 0.0000 4078.1444 4391.9694 17075.9912 300.8220 12684.0219 17112.0676 304.1578 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 2890.9896 3211.2777 3206.7792 288.5768 -39.2315 -1009.4319 0.0000 4083.1796 4369.1079 17001.2474 299.2562 12632.1395 17043.9313 302.3179 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 2838.4186 3167.4013 3174.9137 284.1335 -38.7573 -905.8455 0.0000 4082.1474 4466.9270 17069.3386 305.9562 12602.4116 17112.2930 302.3442 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 2881.6163 3189.5466 3228.6557 301.2431 -39.5578 -1010.1906 0.0000 4083.6767 4396.6018 17031.5919 301.1393 12634.9901 17071.8587 302.6982 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 2900.9941 3148.6910 3213.1879 292.0344 -38.8432 -934.3334 0.0000 4078.7872 4350.6812 17011.1991 297.9941 12660.5179 17052.3150 301.6727 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 2971.9869 3131.1095 3211.4955 298.3571 -40.1672 -945.2330 0.0000 4070.5965 4314.5913 17012.7365 295.5221 12698.1452 17054.1688 300.3504 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 2923.1633 3109.4704 3210.1710 318.3401 -39.5977 -949.8441 0.0000 4066.3939 4366.2565 17004.3534 299.0609 12638.0968 17042.2311 301.2739 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: 573.432, 0.0146661/step Wall: 576.948, 0.014758/step, 0.668209 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39000 2854.7886 3152.7956 3209.3700 292.1573 -37.5105 -907.6098 0.0000 4067.5539 4312.1815 16943.7268 295.3571 12631.5453 16981.7387 301.8231 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 2874.5212 3102.2509 3205.2283 283.8228 -38.0993 -905.9144 0.0000 4058.0224 4357.5000 16937.3321 298.4611 12579.8320 16975.4353 300.4700 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 2844.8403 3111.7501 3228.6550 286.2900 -39.9289 -932.1687 0.0000 4055.6252 4354.3626 16909.4256 298.2462 12555.0630 16955.1418 298.9558 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 2879.6069 3058.2545 3253.2319 298.3987 -39.8212 -954.8825 0.0000 4055.9056 4392.7150 16943.4089 300.8731 12550.6939 16985.5135 298.3312 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 2873.9868 3105.9545 3190.9785 293.0860 -38.9171 -924.5202 0.0000 4057.1381 4443.9048 17001.6114 304.3793 12557.7066 17047.9922 299.8515 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 2960.1181 3075.0005 3200.3838 286.5573 -37.9716 -869.4974 0.0000 4064.3599 4428.1577 17107.1083 303.3007 12678.9506 17150.1049 302.7619 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 2885.3661 3120.9691 3177.9456 292.1906 -38.7343 -918.4438 0.0000 4068.5588 4471.9427 17059.7947 306.2997 12587.8521 17099.4127 303.1878 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 2939.8662 3114.4299 3166.0650 286.8835 -39.6836 -927.4122 0.0000 4063.6134 4341.8188 16945.5809 297.3870 12603.7621 16990.9907 302.6575 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 2892.9120 3098.8740 3190.2247 281.7163 -39.0259 -961.8963 0.0000 4066.8536 4378.7596 16908.4179 299.9173 12529.6584 16950.4063 297.9752 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 2834.4908 3126.8109 3197.6839 289.8257 -38.1934 -914.6358 0.0000 4076.1428 4383.3106 16955.4355 300.2290 12572.1249 16994.1429 298.2288 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: 587.933, 0.0145013/step Wall: 591.541, 0.0145926/step, 0.656668 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 2819.2182 3129.6211 3202.2362 280.1873 -39.0851 -939.1739 0.0000 4087.2784 4397.9860 16938.2680 301.2341 12540.2820 16976.0081 296.7185 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 2878.0388 3080.3629 3190.9867 276.8768 -38.9165 -936.6947 0.0000 4091.2125 4313.3011 16855.1676 295.4338 12541.8664 16895.7796 297.2233 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 2850.8640 3156.7988 3208.6174 296.1517 -38.5507 -956.8866 0.0000 4090.3171 4333.9064 16941.2182 296.8451 12607.3118 16984.6190 297.1472 LDB: ============= START OF LOAD BALANCING ============== 595.966 LDB: ============== END OF LOAD BALANCING =============== 595.967 LDB: =============== DONE WITH MIGRATION ================ 595.967 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 2874.6152 3131.8399 3211.7748 311.6252 -38.7860 -953.6298 0.0000 4087.5867 4348.2405 16973.2664 297.8269 12625.0259 17013.2736 299.3291 LDB: ============= START OF LOAD BALANCING ============== 597.486 LDB: ============== END OF LOAD BALANCING =============== 597.486 LDB: =============== DONE WITH MIGRATION ================ 597.486 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 2860.5123 3098.8226 3225.7389 286.6023 -38.3442 -914.5292 0.0000 4074.7051 4320.0706 16913.5784 295.8974 12593.5078 16954.8679 299.4096 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 2883.0684 3129.1261 3171.6288 301.3911 -40.0720 -949.8265 0.0000 4074.7215 4436.2845 17006.3219 303.8573 12570.0374 17051.6927 300.6291 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 2875.7370 3085.5426 3191.9957 295.0671 -39.6118 -939.1532 0.0000 4070.5126 4362.2760 16902.3661 298.7882 12540.0901 16943.5061 300.2203 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 2874.9021 3125.6918 3172.4538 276.6067 -39.2901 -966.1230 0.0000 4077.1019 4394.7987 16916.1419 301.0158 12521.3431 16957.7561 298.1037 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 2835.2124 3144.8688 3218.2734 309.3644 -39.5622 -888.0928 0.0000 4083.6731 4249.3094 16913.0465 291.0507 12663.7371 16947.0925 298.2200 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 2871.6837 3113.0757 3204.4660 281.9457 -39.4340 -953.5728 0.0000 4082.8539 4418.2669 16979.2851 302.6233 12561.0182 17018.3029 297.8493 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: 602.339, 0.0144055/step Wall: 606.032, 0.0144916/step, 0.648097 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41000 2893.9691 3211.6173 3220.7482 299.3610 -39.6183 -969.0231 0.0000 4079.8447 4327.0579 17023.9569 296.3760 12696.8990 17059.8078 300.2241 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 2868.6551 3116.9691 3171.4838 303.4503 -40.9678 -931.1504 0.0000 4082.7291 4403.1020 16974.2712 301.5846 12571.1692 17016.2235 299.9718 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 2844.4152 3093.3198 3172.9175 300.9239 -39.4966 -864.4321 0.0000 4079.7005 4352.8384 16940.1865 298.1418 12587.3481 16978.0000 299.3744 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 2907.0576 3094.3535 3188.9954 302.9035 -38.4464 -935.8087 0.0000 4068.7231 4327.8858 16915.6639 296.4327 12587.7781 16958.0875 299.1097 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 2897.7633 3068.1255 3254.0169 278.6947 -40.7096 -947.7485 0.0000 4069.2295 4335.1028 16914.4746 296.9270 12579.3718 16958.9849 296.3463 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 2868.0472 3146.1082 3229.2580 299.1565 -39.2754 -982.5339 0.0000 4072.1295 4357.5770 16950.4672 298.4664 12592.8901 16994.2944 298.3261 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 2854.4629 3164.4170 3225.8657 279.5637 -38.3735 -948.5395 0.0000 4062.5633 4405.8451 17005.8047 301.7724 12599.9596 17043.4492 300.5751 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 2874.5742 3107.7666 3251.6180 286.6986 -41.2100 -895.0958 0.0000 4068.5701 4340.5713 16993.4930 297.3016 12652.9217 17029.1649 300.0642 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 2851.0701 3120.3671 3218.4828 290.6726 -38.4343 -942.0129 0.0000 4069.2163 4340.0538 16909.4154 297.2661 12569.3616 16956.5549 299.3122 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 2903.3212 3111.0096 3184.8329 309.5950 -37.6422 -949.8715 0.0000 4071.7867 4331.4416 16924.4734 296.6763 12593.0317 16961.6469 299.2899 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: 617.485, 0.0151464/step Wall: 621.275, 0.0152423/step, 0.677435 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 2907.2118 3125.8303 3171.6236 287.7803 -37.7163 -950.5031 0.0000 4072.6652 4382.7144 16959.6061 300.1881 12576.8918 17001.4310 300.0912 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 2842.9939 3092.4062 3175.5511 323.2668 -38.3408 -901.5375 0.0000 4073.4166 4416.8427 16984.5991 302.5257 12567.7564 17022.1868 300.9143 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 2879.2450 3197.4409 3218.8573 275.9771 -37.6349 -963.3367 0.0000 4071.5424 4317.0505 16959.1417 295.6906 12642.0912 16997.8232 301.5254 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 2847.8215 3181.2580 3215.3580 287.2654 -39.0064 -980.5872 0.0000 4067.8763 4374.2356 16954.2209 299.6074 12579.9854 16997.0546 300.2897 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 2858.1686 3111.8972 3187.2461 284.4520 -39.5709 -895.0550 0.0000 4064.8212 4377.2416 16949.2009 299.8133 12571.9593 16982.5233 301.2448 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 2892.0672 3152.1701 3202.5890 275.9108 -38.9025 -950.6955 0.0000 4068.7239 4378.1475 16980.0106 299.8753 12601.8631 17021.1265 298.7891 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 2886.6391 3103.3478 3216.9475 298.7253 -39.3387 -952.0726 0.0000 4066.9308 4360.1058 16941.2851 298.6396 12581.1793 16983.9945 299.2392 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 2861.3376 3130.5224 3198.7228 304.5168 -39.6489 -905.1058 0.0000 4070.3008 4350.5244 16971.1702 297.9833 12620.6458 17014.4947 300.5984 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 2880.7002 3178.8881 3229.0995 298.0720 -38.8337 -909.2012 0.0000 4072.5722 4337.7358 17049.0330 297.1074 12711.2972 17084.7793 300.0617 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 2861.4502 3169.0754 3217.4871 297.5795 -39.9560 -953.9579 0.0000 4081.0007 4368.4256 17001.1045 299.2094 12632.6790 17043.5713 299.9628 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: 632.073, 0.0145877/step Wall: 635.955, 0.0146802/step, 0.648373 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43000 2886.3286 3157.3382 3191.1589 307.6512 -40.8050 -944.2371 0.0000 4082.3807 4306.6905 16946.5060 294.9810 12639.8155 16983.2559 300.3485 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 2763.0008 3154.2199 3207.3269 276.7672 -39.3853 -897.5957 0.0000 4077.9481 4421.3218 16963.6038 302.8325 12542.2820 16999.9556 298.6428 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 2821.5696 3171.1195 3193.9547 311.3815 -39.9674 -895.2661 0.0000 4077.9231 4370.6663 17011.3813 299.3629 12640.7150 17051.8119 300.8024 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 2882.3899 3136.8282 3210.9650 290.6865 -40.4002 -960.0419 0.0000 4076.9749 4379.8092 16977.2118 299.9891 12597.4026 17020.4418 299.3813 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 2867.9000 3200.1165 3153.5638 275.4906 -40.4741 -903.2954 0.0000 4082.1689 4390.5870 17026.0573 300.7274 12635.4703 17067.6515 301.2412 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 2796.8788 3154.4204 3236.3408 288.7093 -38.2164 -953.0226 0.0000 4091.6677 4408.6036 16985.3815 301.9614 12576.7780 17022.2744 300.1690 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 2839.0409 3102.9451 3222.4743 281.7590 -38.9724 -901.3904 0.0000 4084.6045 4414.9547 17005.4157 302.3964 12590.4610 17043.7105 301.9386 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 2843.0606 3067.8365 3224.3315 298.3156 -39.0837 -892.3051 0.0000 4085.0509 4369.6113 16956.8175 299.2907 12587.2061 16999.5836 299.5470 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 2930.0077 3135.7676 3227.6783 293.2718 -37.7212 -956.3723 0.0000 4081.7447 4320.3029 16994.6796 295.9133 12674.3768 17037.0390 299.3617 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 2864.8440 3211.1586 3200.2759 304.6965 -39.8016 -926.7343 0.0000 4074.8289 4312.4621 17001.7300 295.3763 12689.2679 17035.5896 300.4933 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: 646.169, 0.0140968/step Wall: 650.141, 0.0141863/step, 0.622619 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 2791.5663 3184.0131 3227.6257 288.1559 -40.0726 -982.8347 0.0000 4076.7959 4409.8112 16955.0609 302.0441 12545.2497 16993.9458 300.2339 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 2881.7769 3083.5786 3241.7382 292.2160 -38.5990 -904.6698 0.0000 4073.3182 4348.5203 16977.8794 297.8461 12629.3591 17018.9497 298.3025 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 2818.1291 3134.6983 3214.3574 288.5056 -39.9397 -910.1221 0.0000 4065.6216 4359.7550 16931.0053 298.6156 12571.2503 16971.6999 300.1303 LDB: ============= START OF LOAD BALANCING ============== 654.599 LDB: ============== END OF LOAD BALANCING =============== 654.599 LDB: =============== DONE WITH MIGRATION ================ 654.599 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 2830.3972 3149.5546 3236.1993 276.2160 -39.5385 -968.8683 0.0000 4064.2811 4359.2032 16907.4445 298.5778 12548.2414 16945.9229 298.1732 LDB: ============= START OF LOAD BALANCING ============== 656.068 LDB: ============== END OF LOAD BALANCING =============== 656.068 LDB: =============== DONE WITH MIGRATION ================ 656.068 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 2807.6179 3104.8426 3234.5753 303.0151 -38.8042 -878.9735 0.0000 4057.6008 4323.8151 16913.6891 296.1539 12589.8740 16950.5130 297.9489 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 2760.9332 3090.2604 3203.4962 303.0143 -39.3439 -902.8473 0.0000 4063.4946 4388.3105 16867.3180 300.5714 12479.0075 16904.0689 297.6077 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 2823.1440 3118.5452 3213.6636 317.4395 -37.4834 -925.5525 0.0000 4077.5800 4374.4899 16961.8263 299.6248 12587.3364 17003.2018 297.7468 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 2866.0538 3121.0166 3178.6058 315.0412 -39.1655 -967.5755 0.0000 4085.4061 4378.9740 16938.3566 299.9319 12559.3826 16982.5710 298.7873 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 2847.7178 3217.0115 3212.7444 286.0103 -39.1133 -908.7023 0.0000 4080.7816 4239.1878 16935.6379 290.3575 12696.4500 16968.6244 298.1741 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 2872.0915 3169.0987 3201.4332 293.0789 -38.3543 -960.1958 0.0000 4080.1377 4301.3838 16918.6736 294.6175 12617.2899 16962.8980 297.9679 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: 660.568, 0.014399/step Wall: 664.63, 0.0144892/step, 0.631891 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45000 2867.6553 3169.6914 3231.5175 291.7741 -39.3484 -957.1660 0.0000 4081.7065 4321.3653 16967.1958 295.9861 12645.8305 17008.1279 297.9733 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 2880.7518 3109.0568 3224.3047 281.1207 -39.4316 -929.9580 0.0000 4083.9330 4277.6835 16887.4610 292.9942 12609.7775 16923.8778 298.1393 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 2846.9208 3144.4747 3204.9116 281.6687 -37.6622 -902.1529 0.0000 4084.0752 4243.1254 16865.3614 290.6272 12622.2359 16901.0132 295.5926 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 2885.6587 3093.2968 3186.9540 276.8067 -39.3484 -931.4951 0.0000 4082.2773 4256.4001 16810.5501 291.5364 12554.1501 16848.5307 296.2701 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 2842.8610 3095.5762 3179.8493 293.2588 -39.5884 -918.7508 0.0000 4076.1648 4351.8916 16881.2625 298.0770 12529.3709 16920.1106 295.6062 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 2823.2804 3091.5336 3181.9264 320.4832 -36.9058 -914.6410 0.0000 4073.1145 4355.6651 16894.4564 298.3354 12538.7913 16933.8427 297.7027 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 2842.2115 3068.7875 3230.0981 290.2215 -38.2557 -898.8498 0.0000 4072.4301 4377.3986 16944.0418 299.8240 12566.6432 16985.7896 298.2089 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 2867.7662 3077.4184 3222.8673 304.2874 -39.0931 -938.6430 0.0000 4076.7812 4426.0436 16997.4280 303.1559 12571.3844 17040.3995 300.3490 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 2838.9771 3092.1701 3207.7759 299.6637 -38.4004 -940.0385 0.0000 4081.9588 4416.0071 16958.1139 302.4685 12542.1068 16996.6209 299.2951 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 2847.3947 3096.6933 3207.5338 306.9284 -39.4130 -943.2843 0.0000 4084.7233 4451.8800 17012.4563 304.9255 12560.5763 17055.2286 298.6757 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: 674.715, 0.0141461/step Wall: 678.863, 0.0142325/step, 0.616743 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 2900.7631 3148.1191 3222.2560 282.7315 -39.5088 -964.5064 0.0000 4075.8008 4417.9176 17043.5730 302.5993 12625.6555 17085.4120 301.8099 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 2849.0480 3139.1138 3228.0196 299.7695 -40.0515 -940.4726 0.0000 4071.4710 4393.0622 16999.9600 300.8969 12606.8978 17044.6370 300.9408 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 2830.9795 3159.7050 3170.4666 278.3714 -38.6258 -898.3558 0.0000 4064.6751 4374.4964 16941.7123 299.6252 12567.2159 16982.0676 299.4900 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 2831.6830 3121.6709 3224.8927 301.1378 -39.7194 -970.4576 0.0000 4059.0391 4387.2608 16915.5073 300.4995 12528.2465 16954.2674 298.0283 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 2823.9670 3017.4723 3220.4284 289.0926 -40.6882 -895.9719 0.0000 4057.3562 4358.5538 16830.2102 298.5333 12471.6564 16872.1264 296.7818 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 2915.6520 3100.0393 3181.0980 294.5105 -39.6986 -966.6737 0.0000 4062.2591 4355.7335 16902.9200 298.3401 12547.1865 16948.0403 296.7292 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 2836.8073 3148.6236 3200.8376 297.7949 -38.5514 -961.7335 0.0000 4069.3412 4364.8838 16918.0035 298.9669 12553.1196 16953.3343 297.0118 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 2893.3238 3178.8850 3231.2321 277.7959 -40.2239 -972.1315 0.0000 4064.1332 4297.1146 16930.1293 294.3251 12633.0147 16974.3124 298.4127 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 2900.4241 3152.9171 3223.4532 307.1773 -40.5948 -937.5528 0.0000 4065.1668 4262.6413 16933.6322 291.9639 12670.9909 16973.2089 298.2491 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 2773.9887 3132.4236 3165.1579 302.6661 -41.4214 -915.2424 0.0000 4069.0910 4384.8922 16871.5556 300.3373 12486.6635 16913.3459 298.6521 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: 689.214, 0.0144998/step Wall: 693.454, 0.0145909/step, 0.628219 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47000 2875.6659 3096.5191 3211.4591 281.4533 -39.8414 -972.5502 0.0000 4072.6488 4320.3994 16845.7540 295.9200 12525.3546 16885.1203 295.8086 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 2877.5817 3088.1599 3234.5108 277.2014 -39.9600 -994.5477 0.0000 4071.5872 4360.1373 16874.6708 298.6417 12514.5335 16916.8978 296.2307 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 2847.9423 3088.9894 3239.7725 281.7801 -40.8822 -940.5982 0.0000 4073.3340 4330.8190 16881.1570 296.6336 12550.3380 16923.9776 296.9213 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 2806.0593 3098.8381 3202.0413 289.0195 -38.7793 -940.3247 0.0000 4083.9044 4397.2248 16897.9833 301.1820 12500.7586 16939.0893 296.2812 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 2829.5029 3130.8930 3217.4411 269.8021 -39.3296 -930.5247 0.0000 4086.8736 4311.2620 16875.9204 295.2941 12564.6584 16916.2868 298.0678 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 2790.9359 3110.7852 3199.7149 301.1210 -39.1538 -981.7227 0.0000 4089.7997 4402.0815 16873.5618 301.5147 12471.4802 16909.8050 297.1721 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 2914.4047 3060.2288 3222.3409 287.7010 -37.0120 -956.8254 0.0000 4091.1889 4281.7318 16863.7587 293.2715 12582.0269 16902.0891 296.0610 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 2789.9129 3055.8890 3188.6611 302.1397 -35.7095 -919.6558 0.0000 4088.3943 4361.9269 16831.5587 298.7643 12469.6318 16874.6896 295.3136 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 2841.2160 3097.4938 3191.4470 281.9965 -38.4175 -948.7622 0.0000 4087.3732 4347.3979 16859.7447 297.7692 12512.3468 16904.6171 295.4786 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 2866.1575 3126.9544 3218.0679 279.7475 -38.3834 -935.8008 0.0000 4078.5657 4279.7558 16875.0646 293.1361 12595.3088 16913.1893 295.4778 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: 703.684, 0.0144693/step Wall: 708.014, 0.0145602/step, 0.622852 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 2790.3698 3124.2647 3235.0071 288.0418 -37.4593 -931.7032 0.0000 4073.3217 4293.4009 16835.2435 294.0707 12541.8425 16868.8848 295.9267 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 2815.0127 3044.2581 3199.0833 312.1270 -38.3692 -905.3527 0.0000 4064.2188 4309.7944 16800.7724 295.1936 12490.9780 16843.1486 294.6852 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 2809.9626 3091.2097 3227.9389 309.4959 -38.5321 -946.3092 0.0000 4067.0292 4305.9095 16826.7045 294.9275 12520.7950 16867.7100 295.4186 LDB: ============= START OF LOAD BALANCING ============== 712.811 LDB: ============== END OF LOAD BALANCING =============== 712.811 LDB: =============== DONE WITH MIGRATION ================ 712.811 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 2837.8136 3146.8289 3153.8921 292.0926 -36.6950 -943.3536 0.0000 4061.8117 4288.3740 16800.7641 293.7264 12512.3901 16841.1349 296.0332 LDB: ============= START OF LOAD BALANCING ============== 714.329 LDB: ============== END OF LOAD BALANCING =============== 714.329 LDB: =============== DONE WITH MIGRATION ================ 714.329 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 2808.7671 3201.6041 3183.5057 301.5663 -38.5678 -959.2538 0.0000 4063.4077 4297.1362 16858.1655 294.3266 12561.0292 16900.5138 294.9900 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 2849.2690 3145.2884 3212.9266 293.2733 -37.4334 -913.6110 0.0000 4065.4006 4283.2568 16898.3703 293.3759 12615.1135 16933.7148 295.3090 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 2821.9246 3098.3175 3221.1205 291.0194 -37.9582 -933.9750 0.0000 4062.0433 4409.1763 16931.6684 302.0006 12522.4921 16969.5908 299.1790 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 2897.3973 3116.5762 3205.8289 294.5406 -36.8057 -959.3914 0.0000 4063.6170 4322.7070 16904.4698 296.0780 12581.7629 16949.3809 297.8411 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 2851.9253 3099.6418 3223.7441 292.2350 -38.1389 -930.2647 0.0000 4063.0665 4329.2529 16891.4619 296.5264 12562.2090 16929.8180 297.1690 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 2849.3189 3110.0986 3192.1255 287.8435 -38.0603 -942.2857 0.0000 4061.3647 4322.2512 16842.6565 296.0468 12520.4053 16886.7870 298.2841 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: 718.725, 0.0150413/step Wall: 723.148, 0.0151342/step, 0.643203 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49000 2874.9889 3048.8985 3198.0385 299.3008 -37.7871 -945.9267 0.0000 4058.8265 4355.0584 16851.3978 298.2939 12496.3394 16893.1427 296.3737 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 2821.8855 3167.2901 3195.7942 309.6892 -37.5338 -966.6813 0.0000 4069.5880 4276.9619 16836.9938 292.9448 12560.0319 16878.3190 296.6016 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 2778.8144 3126.2289 3198.7403 298.7994 -38.1340 -907.8145 0.0000 4071.3875 4304.4651 16832.4872 294.8286 12528.0221 16868.3630 294.6767 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 2825.5938 3118.9245 3188.3266 295.5157 -38.1442 -891.8432 0.0000 4059.8086 4305.5403 16863.7220 294.9022 12558.1817 16901.3474 295.6949 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 2878.9015 3123.3865 3193.9424 286.7689 -36.9589 -944.3080 0.0000 4061.8393 4299.0367 16862.6085 294.4567 12563.5718 16902.3617 297.2104 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 2860.4915 3083.4364 3191.4155 265.4984 -35.6926 -892.5246 0.0000 4059.9428 4323.5229 16856.0903 296.1339 12532.5674 16892.4225 297.1652 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 2874.2612 3121.9559 3221.1687 300.2173 -37.1458 -937.4053 0.0000 4055.7480 4268.5510 16867.3508 292.3687 12598.7999 16902.4216 296.4716 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 2859.5605 3151.7861 3208.0562 284.0179 -37.8961 -952.5544 0.0000 4054.1291 4355.1611 16922.2604 298.3009 12567.0993 16957.7836 298.4458 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 2871.4425 3152.9225 3193.4089 288.9556 -37.5639 -927.2260 0.0000 4051.7896 4333.5068 16927.2360 296.8177 12593.7291 16965.8059 300.4033 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 2900.6297 3176.4842 3221.7360 283.1088 -38.1519 -977.8726 0.0000 4060.2200 4341.0878 16967.2420 297.3370 12626.1542 17011.2181 299.5910 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: 732.895, 0.0141703/step Wall: 737.403, 0.0142548/step, 0.601871 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 2849.2444 3124.7989 3236.4426 297.5806 -38.5563 -933.8736 0.0000 4065.5042 4341.5802 16942.7210 297.3707 12601.1408 16981.1477 300.5033 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 2909.2978 3149.0315 3186.8882 285.4171 -38.4189 -944.5231 0.0000 4070.5332 4359.2965 16977.5223 298.5842 12618.2257 17021.3656 299.6543 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 2849.6033 3222.4624 3209.6544 317.0626 -36.9765 -948.8130 0.0000 4071.2864 4338.7198 17022.9995 297.1748 12684.2796 17061.4298 299.8590 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 2810.5259 3097.5864 3201.1917 270.4839 -37.2523 -867.6347 0.0000 4074.2470 4447.5844 16996.7322 304.6313 12549.1479 17038.2377 302.1776 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 2849.7357 3142.8372 3211.6725 290.1582 -37.8474 -916.2613 0.0000 4078.1490 4347.3945 16965.8383 297.7689 12618.4438 17006.4023 300.6822 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 2808.7956 3152.5160 3233.4839 292.9995 -38.7470 -924.4265 0.0000 4078.2271 4318.8422 16921.6908 295.8133 12602.8486 16961.3249 296.9703 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 2787.1687 3167.7751 3184.2687 306.8932 -36.5940 -952.9906 0.0000 4079.2246 4398.0458 16933.7913 301.2382 12535.7456 16971.9312 299.0084 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 2825.7138 3058.1695 3194.1395 307.0013 -37.1391 -918.7797 0.0000 4084.1727 4392.6155 16905.8933 300.8663 12513.2778 16948.3274 297.9238 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 2862.0972 3156.0618 3166.6064 295.3420 -36.6936 -972.0747 0.0000 4083.0665 4326.0479 16880.4536 296.3068 12554.4057 16919.1203 295.9669 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 2806.1245 3144.8143 3219.1167 289.4557 -37.0983 -901.9178 0.0000 4089.5078 4348.8235 16958.8264 297.8668 12610.0029 16990.0383 297.4875 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: 747.155, 0.0142596/step Wall: 751.751, 0.0143486/step, 0.601844 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51000 2786.8823 3059.3179 3233.3191 295.6375 -38.4970 -872.0693 0.0000 4083.7495 4362.1773 16910.5172 298.7815 12548.3399 16944.5069 298.2821 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 2814.8078 3181.4431 3183.9868 268.4592 -38.2874 -965.7142 0.0000 4085.2566 4361.9902 16891.9422 298.7687 12529.9519 16928.8332 298.1599 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 2812.5789 3125.3730 3198.2516 283.5326 -39.2977 -925.0018 0.0000 4083.1590 4286.7205 16825.3162 293.6132 12538.5957 16864.0819 296.0790 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 2825.7331 3050.1506 3199.2825 292.3241 -38.2225 -927.3430 0.0000 4080.5123 4358.8009 16841.2380 298.5502 12482.4372 16879.2986 295.2642 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 2925.6752 3102.7038 3219.5009 289.6342 -40.0068 -956.4941 0.0000 4080.2397 4315.1275 16936.3804 295.5589 12621.2529 16975.2740 297.7326 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 2801.8649 3094.9196 3178.6110 307.3602 -38.8043 -968.2948 0.0000 4076.8807 4463.8848 16916.4221 305.7478 12452.5373 16953.8186 298.9760 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 2838.6188 3106.3608 3185.4416 287.7790 -39.3472 -891.4822 0.0000 4075.3684 4311.5567 16874.2959 295.3143 12562.7393 16906.4665 298.4087 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 2801.1525 3149.7421 3215.4871 291.5440 -38.4653 -971.5548 0.0000 4082.2306 4439.4353 16969.5714 304.0732 12530.1362 17010.9346 298.5993 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 2870.3380 3102.6019 3193.2324 310.9981 -38.5218 -917.8382 0.0000 4086.8680 4373.5694 16981.2477 299.5618 12607.6783 17018.9348 299.9591 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 2891.4840 3126.0614 3200.1981 298.3431 -36.9475 -959.2729 0.0000 4095.6137 4343.0153 16958.4952 297.4690 12615.4799 16997.3669 300.1130 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: 760.988, 0.0138335/step Wall: 765.669, 0.013918/step, 0.579918 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 2825.7278 3171.4085 3207.0190 317.6824 -36.7908 -954.4411 0.0000 4098.4199 4352.4938 16981.5194 298.1182 12629.0256 17022.6494 299.9901 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 2867.0301 3114.6854 3216.9076 291.3401 -36.6458 -938.6506 0.0000 4101.9104 4421.9722 17038.5492 302.8770 12616.5771 17076.6208 300.3325 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 2844.3227 3138.1686 3218.6083 302.8316 -37.2141 -914.4000 0.0000 4092.9296 4436.7897 17082.0364 303.8919 12645.2467 17120.1481 303.3738 LDB: ============= START OF LOAD BALANCING ============== 770.126 LDB: ============== END OF LOAD BALANCING =============== 770.126 LDB: =============== DONE WITH MIGRATION ================ 770.126 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 2849.4378 3159.2753 3191.4980 290.8388 -36.6456 -931.9433 0.0000 4085.5088 4411.2345 17019.2043 302.1416 12607.9698 17063.7955 302.2112 LDB: ============= START OF LOAD BALANCING ============== 771.621 LDB: ============== END OF LOAD BALANCING =============== 771.621 LDB: =============== DONE WITH MIGRATION ================ 771.622 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 2811.3759 3145.6885 3206.1526 290.2107 -36.5346 -949.8646 0.0000 4085.3330 4442.4624 16994.8240 304.2805 12552.3615 17036.8877 301.7629 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 2803.6551 3150.6690 3200.6154 299.2050 -36.2483 -933.2256 0.0000 4087.7223 4432.1665 17004.5593 303.5753 12572.3929 17042.9392 301.3217 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 2821.9559 3189.1127 3198.8790 297.8285 -37.1813 -980.0386 0.0000 4093.4441 4382.3071 16966.3073 300.1602 12584.0002 17003.8637 299.6814 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 2839.3002 3116.1006 3191.0290 305.7473 -36.9318 -923.7231 0.0000 4095.8401 4414.9704 17002.3328 302.3975 12587.3624 17043.5970 298.9836 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 2866.8800 3175.7633 3182.1322 303.2036 -37.1833 -926.0425 0.0000 4093.4789 4397.1496 17055.3818 301.1769 12658.2322 17089.6465 302.4190 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 2920.2771 3102.7271 3242.6373 286.0131 -36.3233 -949.1379 0.0000 4102.1222 4398.7251 17067.0407 301.2848 12668.3156 17108.0874 302.9264 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: 775.596, 0.0146079/step Wall: 780.367, 0.0146972/step, 0.608301 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53000 2851.4049 3154.3878 3190.5059 288.8622 -36.1943 -983.3128 0.0000 4098.0724 4393.9379 16957.6639 300.9569 12563.7260 17001.5021 301.9539 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 2830.7667 3140.8840 3219.2853 300.9734 -35.3521 -929.3641 0.0000 4092.6457 4344.6978 16964.5366 297.5842 12619.8388 17000.1021 299.0610 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 2847.9130 3077.8075 3172.4225 308.4423 -37.4398 -890.0870 0.0000 4097.8388 4352.2192 16929.1165 298.0994 12576.8973 16968.4771 297.5215 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 2870.5268 3189.4289 3210.6092 291.2841 -36.2987 -989.0236 0.0000 4103.2216 4359.3480 16999.0962 298.5877 12639.7482 17036.8262 299.7892 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 2916.3146 3192.9421 3222.8684 287.8808 -36.1628 -1032.5091 0.0000 4094.9941 4338.7496 16985.0778 297.1768 12646.3282 17027.8856 298.3367 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 2875.9941 3169.2283 3155.4779 287.5975 -36.3562 -948.9354 0.0000 4087.2155 4409.6395 16999.8613 302.0323 12590.2217 17036.1198 299.6028 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 2890.1966 3100.7513 3202.9068 298.3578 -36.4595 -938.0499 0.0000 4083.1065 4427.9795 17028.7891 303.2885 12600.8096 17066.7009 300.6941 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 2887.5831 3209.5425 3214.9216 277.1961 -37.5907 -987.8244 0.0000 4081.6216 4388.9076 17034.3573 300.6123 12645.4498 17073.5307 303.7891 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 2869.5113 3078.2004 3202.9433 271.9603 -36.9852 -886.3155 0.0000 4066.0129 4472.8412 17038.1685 306.3612 12565.3274 17078.7057 302.3686 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 2935.5772 3162.1744 3187.4756 309.0297 -37.1787 -952.1037 0.0000 4066.4481 4363.9283 17035.3510 298.9014 12671.4227 17071.0890 303.4309 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: 789.603, 0.0140071/step Wall: 794.457, 0.0140907/step, 0.579286 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 2890.8069 3125.3520 3197.5603 302.5270 -37.3804 -976.8753 0.0000 4068.4629 4373.4809 16943.9343 299.5557 12570.4534 16977.9878 302.0289 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 2871.5191 3110.9921 3218.0904 288.7197 -35.7831 -944.0500 0.0000 4069.7108 4380.6140 16959.8130 300.0443 12579.1989 17002.1342 299.6388 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 2826.4869 3110.0440 3224.3865 297.7483 -36.5066 -998.3593 0.0000 4078.1006 4458.0014 16959.9018 305.3448 12501.9005 17000.8374 299.3326 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 2905.5374 3165.2807 3195.4183 280.5441 -35.5087 -982.4430 0.0000 4082.8338 4324.1366 16935.7992 296.1759 12611.6627 16981.5450 301.0374 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 2841.7016 3134.3626 3204.4043 273.2717 -35.1212 -882.3099 0.0000 4087.0519 4322.4836 16945.8448 296.0627 12623.3612 16985.8978 298.7889 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 2851.1600 3172.0014 3186.3245 290.4842 -36.5146 -930.7805 0.0000 4095.9539 4362.3759 16991.0048 298.7951 12628.6289 17027.2755 300.3844 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 2880.9152 3152.8835 3192.7708 301.3143 -35.0572 -988.1326 0.0000 4096.1883 4368.6650 16969.5474 299.2258 12600.8824 17009.4695 300.5975 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 2885.9858 3128.0828 3197.5457 279.5471 -35.9540 -924.1113 0.0000 4095.4938 4361.9338 16988.5236 298.7648 12626.5899 17028.4347 300.0508 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 2879.5680 3089.1366 3184.2367 309.4973 -36.9457 -943.8886 0.0000 4092.0556 4324.5132 16898.1731 296.2017 12573.6599 16934.0366 299.5400 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 2857.1702 3100.7417 3189.0575 283.3955 -34.5116 -939.7121 0.0000 4081.4493 4379.2094 16916.7999 299.9481 12537.5905 16956.4061 297.1904 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: 803.545, 0.013942/step Wall: 808.482, 0.0140248/step, 0.57268 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55000 2794.9376 3116.7156 3190.2605 273.8361 -35.6627 -950.7777 0.0000 4077.6596 4396.8703 16863.8393 301.1577 12466.9690 16909.2861 296.7258 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 2913.6669 3104.4958 3205.6485 292.3582 -34.9242 -933.5433 0.0000 4080.5645 4237.5269 16865.7933 290.2437 12628.2664 16897.8064 296.8635 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 2837.0187 3076.8919 3215.7832 294.7038 -35.4214 -930.9080 0.0000 4078.5577 4277.4781 16814.1041 292.9801 12536.6259 16854.9725 295.1217 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 2859.7556 3080.5281 3149.3486 281.2110 -35.7498 -935.0079 0.0000 4079.9634 4342.3144 16822.3634 297.4210 12480.0490 16861.7991 296.1870 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 2900.5502 3091.3872 3161.2153 290.5080 -36.7985 -934.4813 0.0000 4077.1515 4357.4627 16906.9951 298.4586 12549.5324 16949.2551 297.8541 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 2806.7997 3149.1742 3198.8805 300.3369 -37.7203 -960.7584 0.0000 4076.3005 4409.3590 16942.3722 302.0131 12533.0132 16984.2938 298.5337 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 2824.1840 3121.3997 3230.6130 286.9849 -36.0207 -933.3696 0.0000 4075.9205 4385.3017 16955.0136 300.3653 12569.7118 17001.4181 299.6912 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 2829.7624 3111.8479 3193.1120 293.0790 -34.2496 -896.8902 0.0000 4081.9922 4411.3481 16990.0018 302.1494 12578.6537 17030.7325 300.2498 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 2882.7572 3084.4681 3179.7059 290.7237 -35.2737 -950.1611 0.0000 4089.4738 4452.7090 16994.4028 304.9823 12541.6938 17039.1698 301.9540 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 2834.1687 3131.3084 3174.9559 295.1265 -36.6751 -905.4974 0.0000 4084.5393 4474.0575 17051.9838 306.4446 12577.9263 17091.0373 301.5653 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: 817.506, 0.0139605/step Wall: 822.526, 0.0140438/step, 0.569555 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 2903.2615 3212.9400 3179.3204 286.1714 -37.7349 -982.0853 0.0000 4079.1570 4348.4050 16989.4351 297.8382 12641.0301 17029.8612 301.6027 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 2862.7855 3146.2757 3200.6452 287.7364 -36.9518 -897.7646 0.0000 4080.7296 4340.4237 16983.8797 297.2915 12643.4560 17026.9235 300.4922 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 2846.1405 3127.9607 3189.7640 290.1825 -36.0094 -895.3968 0.0000 4069.7955 4395.8419 16988.2788 301.0873 12592.4369 17029.1083 299.1429 LDB: ============= START OF LOAD BALANCING ============== 826.929 LDB: ============== END OF LOAD BALANCING =============== 826.929 LDB: =============== DONE WITH MIGRATION ================ 826.929 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 2859.1394 3105.8013 3174.1043 291.0296 -35.4630 -869.2301 0.0000 4064.1777 4317.6030 16907.1622 295.7284 12589.5592 16940.3926 299.1314 LDB: ============= START OF LOAD BALANCING ============== 828.365 LDB: ============== END OF LOAD BALANCING =============== 828.365 LDB: =============== DONE WITH MIGRATION ================ 828.365 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 2901.6583 3193.6965 3155.3539 289.8033 -34.2770 -946.7416 0.0000 4065.8871 4340.5569 16965.9373 297.3006 12625.3804 17009.3225 298.7113 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 2828.7494 3226.9870 3183.6063 301.2025 -36.3029 -938.2351 0.0000 4075.0030 4378.2314 17019.2414 299.8811 12641.0100 17056.8325 301.0283 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 2846.3488 3157.3330 3199.3927 292.8635 -37.2034 -882.0440 0.0000 4076.7093 4369.2603 17022.6601 299.2666 12653.3998 17063.5595 300.7254 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 2881.8862 3165.8079 3168.7002 265.0825 -35.5313 -944.5539 0.0000 4091.7021 4437.5432 17030.6369 303.9436 12593.0936 17067.9569 300.9117 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 2838.7124 3126.8111 3189.6455 305.1943 -34.7969 -920.8475 0.0000 4094.5769 4416.6834 17015.9793 302.5148 12599.2959 17053.7017 302.6511 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 2906.4635 3099.3342 3185.3508 295.6767 -36.6729 -932.8875 0.0000 4100.9713 4392.3126 17010.5487 300.8455 12618.2361 17048.4737 300.8398 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: 831.659, 0.0141531/step Wall: 836.767, 0.0142408/step, 0.573589 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57000 2797.4881 3142.8366 3163.4883 300.8619 -36.4979 -867.7714 0.0000 4091.5201 4432.5969 17024.5226 303.6048 12591.9257 17063.7722 301.3301 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 2837.5929 3221.6793 3170.0103 285.8265 -36.0579 -836.3946 0.0000 4097.1407 4296.8969 17036.6941 294.3102 12739.7972 17071.9299 302.5637 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 2887.3766 3159.2266 3148.1394 278.8311 -37.5532 -911.5287 0.0000 4100.0840 4362.7509 16987.3267 298.8208 12624.5758 17023.1968 300.8165 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 2855.7298 3156.4098 3180.1310 287.3370 -38.3463 -891.0243 0.0000 4088.8479 4325.6549 16964.7398 296.2799 12639.0850 17006.0755 300.4741 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 2933.0502 3170.9656 3169.2497 301.2237 -37.7774 -938.5417 0.0000 4089.1931 4346.9926 17034.3559 297.7414 12687.3633 17070.1291 300.8581 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 2885.7483 3154.2845 3154.5529 290.2547 -36.5908 -924.4655 0.0000 4081.9922 4398.4753 17004.2517 301.2677 12605.7764 17048.9747 301.5397 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 2921.8113 3088.5721 3182.3907 295.5252 -36.9294 -948.1952 0.0000 4081.5203 4427.3197 17012.0147 303.2433 12584.6950 17051.6822 302.6348 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 2832.5101 3154.1518 3223.5464 288.4415 -38.6505 -927.9454 0.0000 4075.3399 4357.6012 16964.9950 298.4680 12607.3938 17005.6491 301.3714 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 2877.7683 3146.3516 3204.8596 318.2479 -36.6746 -921.1850 0.0000 4071.9837 4406.1700 17067.5215 301.7947 12661.3515 17107.0679 301.6597 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 2807.4052 3136.9247 3222.9671 299.3432 -36.8989 -907.9616 0.0000 4070.6152 4361.2130 16953.6078 298.7154 12592.3948 17001.3034 300.1404 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: 845.772, 0.0141131/step Wall: 850.965, 0.0141983/step, 0.567932 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 2808.2305 3140.9720 3176.3736 285.4757 -38.3937 -891.9381 0.0000 4077.3497 4382.4587 16940.5283 300.1706 12558.0696 16982.4888 301.8169 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 2854.7948 3158.5706 3187.7957 287.0525 -38.9794 -947.6788 0.0000 4085.2596 4392.7468 16979.5618 300.8753 12586.8151 17020.6018 300.1442 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 2846.8809 3146.8300 3189.1146 285.6185 -38.9938 -943.0425 0.0000 4087.1638 4364.7655 16938.3371 298.9587 12573.5715 16982.7516 298.7137 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 2870.9178 3139.8274 3188.7594 294.2588 -38.1701 -942.1791 0.0000 4085.2889 4325.2080 16923.9112 296.2493 12598.7032 16965.2487 298.8494 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 2913.2182 3142.9415 3145.3477 281.3331 -37.4614 -949.8183 0.0000 4081.9554 4351.3749 16928.8912 298.0416 12577.5163 16971.7319 298.8015 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 2802.1780 3201.4262 3165.7139 307.8233 -37.0915 -967.2178 0.0000 4073.0556 4369.3385 16915.2262 299.2720 12545.8877 16958.1366 297.8150 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 2856.3652 3130.5815 3190.6182 275.2512 -36.9754 -924.1504 0.0000 4079.3693 4283.4560 16854.5156 293.3896 12571.0596 16896.8493 297.5727 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 2787.6395 3147.5549 3185.0740 300.9692 -37.7184 -920.9473 0.0000 4078.8683 4387.5474 16928.9876 300.5192 12541.4402 16963.1455 298.0611 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 2821.4973 3183.1117 3151.0007 295.0190 -37.4562 -964.9384 0.0000 4082.8586 4344.8020 16875.8948 297.5914 12531.0928 16915.8612 298.9829 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 2870.8384 3093.4850 3175.4631 285.5960 -36.5407 -926.8073 0.0000 4083.2178 4376.3515 16921.6038 299.7523 12545.2523 16959.9341 298.4075 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: 859.672, 0.0138995/step Wall: 864.951, 0.0139856/step, 0.55554 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59000 2905.5467 3108.9864 3194.1480 274.5359 -37.0516 -955.0598 0.0000 4076.9511 4395.9643 16964.0209 301.0957 12568.0566 17005.4242 299.3906 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 2880.5254 3157.6493 3216.0290 312.1025 -37.5321 -971.5944 0.0000 4071.1873 4433.4041 17061.7711 303.6601 12628.3670 17104.8041 300.9356 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 2815.8094 3189.4865 3171.4512 285.1099 -39.1983 -944.4045 0.0000 4074.7250 4480.3970 17033.3764 306.8788 12552.9793 17076.0883 304.2014 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 2854.3673 3241.0589 3180.1809 307.2446 -38.1268 -935.8349 0.0000 4068.5890 4358.1474 17035.6264 298.5054 12677.4790 17077.3071 302.4971 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 2867.6464 3127.6094 3170.5014 291.5937 -38.1537 -878.8044 0.0000 4068.7020 4406.4550 17015.5497 301.8142 12609.0947 17054.3982 301.1403 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 2801.9403 3118.0000 3214.4674 299.1180 -36.4996 -874.4011 0.0000 4077.5021 4512.6278 17112.7549 309.0864 12600.1271 17152.2191 303.8140 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 2875.9704 3108.4201 3210.8958 302.1636 -37.8869 -897.7877 0.0000 4088.8094 4407.1409 17057.7256 301.8612 12650.5847 17098.5051 302.4834 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 2888.0426 3186.3397 3170.3064 293.1324 -36.6538 -953.2473 0.0000 4085.6840 4440.0496 17073.6536 304.1152 12633.6040 17118.6989 303.5961 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 2945.6993 3193.9189 3191.3172 283.6074 -37.4694 -954.5467 0.0000 4077.1214 4346.6196 17046.2676 297.7159 12699.6481 17087.6929 301.7252 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 2884.6408 3157.4862 3198.0449 296.5568 -37.4641 -917.5964 0.0000 4070.4065 4410.3152 17062.3898 302.0786 12652.0746 17100.7998 302.4594 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: 873.893, 0.0142218/step Wall: 879.26, 0.0143093/step, 0.564422 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 2891.9825 3192.1167 3213.8579 298.2250 -35.6437 -967.2671 0.0000 4061.8211 4400.9835 17056.0759 301.4394 12655.0924 17094.1267 302.7141 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 2903.6384 3194.7457 3191.0618 278.4038 -35.7731 -972.2385 0.0000 4062.7192 4368.0898 16990.6470 299.1864 12622.5572 17038.1407 302.1344 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 2911.0561 3073.8733 3166.2998 298.6191 -36.9397 -906.5274 0.0000 4071.5385 4394.8561 16972.7758 301.0198 12577.9197 17010.8064 302.6838 LDB: ============= START OF LOAD BALANCING ============== 883.699 LDB: ============== END OF LOAD BALANCING =============== 883.699 LDB: =============== DONE WITH MIGRATION ================ 883.699 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 2917.8391 3100.8299 3165.9981 298.2288 -38.0612 -943.9903 0.0000 4070.5133 4411.9674 16983.3252 302.1918 12571.3578 17020.9808 299.6048 LDB: ============= START OF LOAD BALANCING ============== 885.183 LDB: ============== END OF LOAD BALANCING =============== 885.183 LDB: =============== DONE WITH MIGRATION ================ 885.183 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 2907.1181 3132.1480 3165.0092 279.4218 -38.5141 -941.0561 0.0000 4070.3213 4412.3046 16986.7528 302.2149 12574.4482 17027.9715 302.3979 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 2839.6602 3196.8891 3148.5256 294.3628 -37.8766 -890.2384 0.0000 4075.7874 4336.9048 16964.0149 297.0505 12627.1101 16996.0538 300.5070 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 2825.7230 3179.4857 3171.0087 272.7207 -37.4905 -933.5885 0.0000 4074.0131 4486.4082 17038.2805 307.2905 12551.8723 17079.2977 301.1898 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 2851.6303 3160.7708 3194.8743 299.8829 -37.0199 -919.6701 0.0000 4074.0864 4414.6454 17039.2002 302.3752 12624.5548 17082.1335 301.5506 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 2863.4661 3108.8188 3188.1845 285.8720 -36.3817 -902.4408 0.0000 4078.2521 4451.2884 17037.0593 304.8850 12585.7709 17078.5025 302.1373 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 2889.1855 3153.4906 3198.8986 303.3003 -37.0296 -946.8829 0.0000 4082.4209 4413.2301 17056.6134 302.2783 12643.3833 17103.4397 303.0373 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: 888.342, 0.0144489/step Wall: 893.799, 0.0145384/step, 0.569422 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61000 2820.1137 3087.7900 3166.1885 284.0293 -38.4229 -900.6969 0.0000 4077.2877 4512.6148 17008.9043 309.0855 12496.2895 17052.5454 302.8294 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 2863.6358 3086.5697 3201.7358 297.3962 -39.2513 -964.1382 0.0000 4080.5952 4392.0070 16918.5502 300.8246 12526.5432 16960.6190 300.6298 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 2853.4612 3171.5875 3176.1303 269.5988 -38.1781 -994.9636 0.0000 4071.3226 4373.2441 16882.2026 299.5395 12508.9585 16924.9590 296.5269 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 2840.5321 3225.6762 3154.5337 275.0609 -38.4135 -974.2690 0.0000 4067.1839 4365.7161 16916.0204 299.0239 12550.3042 16952.8100 297.9510 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 2937.6160 3172.7569 3147.3580 305.0556 -37.7151 -955.7140 0.0000 4065.4865 4356.3638 16991.2077 298.3833 12634.8439 17027.8992 299.0353 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 2923.0048 3190.1208 3191.3852 274.1482 -36.5181 -989.4557 0.0000 4062.9756 4395.8745 17011.5354 301.0895 12615.6609 17051.5647 302.2870 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 2835.4894 3196.6669 3177.9778 285.7779 -36.4219 -957.2540 0.0000 4066.5286 4381.9142 16950.6789 300.1333 12568.7648 16995.0603 301.2575 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 2856.0041 3116.7512 3169.3155 288.3386 -36.3247 -933.2879 0.0000 4072.3583 4414.7922 16947.9472 302.3853 12533.1551 16987.6977 299.6521 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 2851.6874 3156.5787 3189.9668 266.9079 -36.9387 -935.6774 0.0000 4078.0699 4348.6278 16919.2224 297.8534 12570.5946 16956.1457 297.7672 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 2812.6406 3103.5676 3213.1844 290.5835 -36.6861 -931.8168 0.0000 4086.3495 4344.2991 16882.1218 297.5569 12537.8228 16919.0546 297.3154 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: 902.484, 0.0141419/step Wall: 908.028, 0.014229/step, 0.553351 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 2798.7052 3098.2407 3203.4625 289.8711 -35.1929 -961.2019 0.0000 4081.2902 4384.6927 16859.8676 300.3236 12475.1749 16901.1924 296.3210 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 2909.5371 3081.1740 3196.7477 301.2250 -36.0351 -965.2684 0.0000 4073.3338 4311.2886 16872.0027 295.2959 12560.7141 16914.3195 297.2579 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 2823.6541 3191.6714 3198.1360 265.9417 -36.8484 -941.2803 0.0000 4076.8989 4315.7144 16893.8878 295.5991 12578.1734 16936.6076 297.3472 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 2813.0224 3102.4684 3168.0221 321.2433 -36.4347 -918.1364 0.0000 4085.1577 4369.4143 16904.7571 299.2772 12535.3429 16945.9233 297.5102 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 2830.7565 3117.6780 3231.3074 311.9674 -35.6096 -954.0781 0.0000 4084.5984 4345.9015 16932.5216 297.6667 12586.6201 16973.6755 296.5643 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 2797.4930 3129.6567 3200.8477 292.7987 -37.5168 -956.3406 0.0000 4085.7371 4359.1516 16871.8273 298.5742 12512.6758 16915.9866 296.4498 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 2869.2522 3084.2521 3174.6465 305.3931 -38.2497 -939.3216 0.0000 4083.4830 4349.8496 16889.3051 297.9371 12539.4555 16930.7845 297.5983 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 2902.8124 3150.7082 3201.7780 294.1883 -39.0039 -995.3999 0.0000 4078.7732 4399.7191 16993.5756 301.3528 12593.8565 17036.8473 298.4903 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 2809.9543 3158.4308 3199.5428 278.7832 -37.4779 -912.1994 0.0000 4072.0498 4433.9263 17003.0098 303.6958 12569.0836 17043.0179 300.8939 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 2837.0283 3117.5311 3201.5612 300.9526 -37.0446 -892.5489 0.0000 4068.7086 4408.3078 17004.4960 301.9411 12596.1882 17039.8248 301.8359 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: 916.674, 0.0141896/step Wall: 922.305, 0.0142778/step, 0.551283 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63000 2874.5516 3174.0317 3185.1883 285.9069 -35.9812 -936.8622 0.0000 4069.5911 4400.8287 17017.2549 301.4288 12616.4262 17055.2613 301.8018 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 2847.7495 3164.7422 3170.6003 278.0139 -36.7653 -914.6781 0.0000 4072.0979 4379.6780 16961.4384 299.9802 12581.7604 17003.5950 301.2435 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 2859.2671 3186.1267 3187.1222 285.3477 -38.7731 -947.1475 0.0000 4066.0633 4363.9167 16961.9231 298.9006 12598.0064 17004.9715 301.0471 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 2894.0690 3121.5095 3163.8264 282.0196 -37.4244 -944.5611 0.0000 4072.7116 4350.4429 16902.5936 297.9777 12552.1507 16939.6116 297.6353 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 2841.8445 3109.3953 3177.3929 293.0146 -36.7660 -897.4089 0.0000 4067.6154 4318.2878 16873.3757 295.7753 12555.0879 16915.3924 298.0446 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 2814.6726 3087.1362 3175.5499 300.6151 -35.6580 -865.5700 0.0000 4078.4030 4307.5122 16862.6611 295.0373 12555.1489 16894.9704 295.3579 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 2832.2214 3102.0345 3168.5495 299.6751 -35.8090 -912.5533 0.0000 4083.3456 4310.6761 16848.1400 295.2540 12537.4639 16889.8520 295.5765 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 2828.8745 3136.7090 3176.0225 278.8603 -38.6676 -948.1224 0.0000 4080.7577 4413.3622 16927.7963 302.2873 12514.4341 16965.3042 297.2895 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 2842.1071 3097.2451 3212.7446 279.9153 -37.7188 -930.8307 0.0000 4068.4296 4392.9051 16924.7974 300.8861 12531.8923 16963.2385 299.6493 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 2904.0298 3114.9161 3213.2465 297.9464 -37.7685 -950.7951 0.0000 4073.0344 4367.6229 16982.2325 299.1545 12614.6096 17017.6803 298.5809 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: 930.914, 0.0142403/step Wall: 936.634, 0.0143281/step, 0.549243 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 2849.6295 3144.6989 3189.4522 285.5242 -38.2925 -993.4432 0.0000 4074.7664 4456.3565 16968.6920 305.2322 12512.3355 17012.4445 300.6426 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 2843.8969 3091.6473 3184.4987 293.9725 -37.6953 -886.4068 0.0000 4070.0692 4396.5045 16956.4870 301.1327 12559.9826 16992.9935 300.2390 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 2830.6074 3141.5519 3212.5183 295.4398 -36.6720 -924.5129 0.0000 4070.9705 4445.9837 17035.8867 304.5217 12589.9030 17076.5424 301.1887 LDB: ============= START OF LOAD BALANCING ============== 941.135 LDB: ============== END OF LOAD BALANCING =============== 941.135 LDB: =============== DONE WITH MIGRATION ================ 941.135 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 2856.6199 3114.6112 3197.6064 284.6387 -37.5189 -935.3627 0.0000 4074.8447 4490.6208 17046.0601 307.5790 12555.4393 17089.5238 301.9678 LDB: ============= START OF LOAD BALANCING ============== 942.688 LDB: ============== END OF LOAD BALANCING =============== 942.688 LDB: =============== DONE WITH MIGRATION ================ 942.689 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 2914.5102 3142.1832 3190.2504 292.5689 -39.1968 -908.8852 0.0000 4074.4388 4393.2123 17059.0818 300.9072 12665.8694 17095.6371 303.9051 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 2850.5500 3161.3868 3190.2604 285.0660 -38.4196 -918.9588 0.0000 4077.4325 4406.0812 17013.3985 301.7886 12607.3173 17054.0439 301.8445 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 2878.0448 3147.4910 3207.7751 292.7681 -37.3530 -953.9804 0.0000 4080.3514 4472.1685 17087.2655 306.3152 12615.0970 17128.8827 303.3615 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 2901.9522 3174.0801 3160.3195 304.8236 -37.4356 -939.3176 0.0000 4084.2846 4432.9672 17081.6738 303.6301 12648.7067 17124.9960 304.0408 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 2817.6395 3178.8164 3194.3114 317.1511 -37.5211 -894.5602 0.0000 4088.5318 4382.9325 17047.3014 300.2031 12664.3689 17083.2495 302.2174 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 2881.2998 3181.9355 3228.3828 311.8612 -37.6864 -917.3234 0.0000 4086.4486 4339.7376 17074.6556 297.2445 12734.9180 17112.9148 304.0463 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: 945.351, 0.0144366/step Wall: 951.16, 0.0145266/step, 0.552817 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65000 2870.7164 3179.4917 3190.0008 293.1478 -39.1434 -920.4094 0.0000 4078.5894 4412.0267 17064.4199 302.1958 12652.3932 17106.2448 302.1398 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 2903.6888 3191.7716 3211.0641 287.3901 -39.1474 -924.5322 0.0000 4082.3065 4293.1416 17005.6831 294.0530 12712.5415 17044.0685 302.2450 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 2828.2261 3108.7000 3211.2821 269.9949 -37.9409 -922.9030 0.0000 4081.5106 4458.4008 16997.2707 305.3722 12538.8699 17044.4247 300.7179 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 2887.6738 3137.6921 3180.3393 292.8359 -37.4403 -957.0134 0.0000 4091.1386 4381.4283 16976.6543 300.1000 12595.2260 17014.5464 300.5154 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 2823.5654 3086.7862 3229.0414 285.2427 -37.8979 -922.4526 0.0000 4079.2861 4409.9289 16953.5002 302.0522 12543.5712 16988.8228 299.1813 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 2846.7320 3098.2465 3212.1866 298.4514 -37.1576 -973.9796 0.0000 4075.8528 4397.3254 16917.6574 301.1889 12520.3320 16960.1726 298.1736 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 2817.7888 3152.5434 3214.4897 294.8441 -37.0712 -950.7695 0.0000 4077.6250 4356.0343 16925.4846 298.3607 12569.4503 16969.6365 297.0117 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 2773.9692 3103.0543 3179.7788 293.5789 -38.4264 -879.5839 0.0000 4076.9024 4356.0881 16865.3615 298.3644 12509.2733 16898.3614 298.4440 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 2816.0638 3191.9392 3184.3455 271.0102 -37.2709 -874.3354 0.0000 4076.3440 4297.5272 16925.6235 294.3533 12628.0963 16954.1960 297.2437 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 2747.6559 3082.4001 3274.0097 309.8340 -38.8706 -921.7558 0.0000 4070.7036 4445.9228 16969.8998 304.5175 12523.9770 17007.0623 300.6314 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: 959.73, 0.0143791/step Wall: 965.631, 0.0144708/step, 0.546676 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 2798.4596 3137.3639 3247.4908 286.2737 -38.6871 -945.7397 0.0000 4066.9956 4309.6041 16861.7607 295.1805 12552.1566 16904.1850 298.4325 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 2816.0826 3108.7966 3251.2409 278.7725 -41.2737 -955.5842 0.0000 4075.1824 4331.2039 16864.4210 296.6600 12533.2171 16901.7454 297.8463 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 2820.5430 3059.4962 3231.6397 294.4031 -39.2360 -911.5320 0.0000 4071.8499 4408.6229 16935.7868 301.9627 12527.1639 16977.4822 299.6313 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 2824.5912 3168.1943 3195.5428 306.5339 -38.1356 -951.6907 0.0000 4074.6252 4338.6758 16918.3369 297.1718 12579.6611 16960.6278 300.1229 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 2826.5333 3143.5001 3200.9081 290.8362 -38.7738 -940.1310 0.0000 4073.3196 4372.3731 16928.5657 299.4798 12556.1926 16967.1429 299.6153 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 2865.6827 3142.8101 3181.4220 287.0562 -39.1648 -935.3100 0.0000 4073.3717 4309.6568 16885.5247 295.1842 12575.8679 16932.1156 298.7203 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 2872.4615 3135.5611 3182.1577 298.3768 -38.8705 -977.3656 0.0000 4064.6250 4391.7783 16928.7243 300.8090 12536.9460 16977.9740 298.1780 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 2813.4152 3153.9588 3197.0478 290.6225 -36.6885 -893.8317 0.0000 4063.7641 4319.2495 16907.5376 295.8412 12588.2881 16946.8291 299.5111 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 2787.5750 3124.6122 3213.4114 299.5666 -40.4837 -848.4029 0.0000 4068.2085 4307.3852 16911.8722 295.0286 12604.4869 16947.7185 298.9148 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 2823.3442 3160.6282 3238.3208 297.7643 -37.9270 -931.9706 0.0000 4079.5631 4348.7793 16978.5025 297.8638 12629.7231 17019.7931 300.1973 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: 974.006, 0.0142758/step Wall: 979.994, 0.0143635/step, 0.538631 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67000 2871.9909 3141.5752 3253.7471 295.1241 -37.9970 -1004.1075 0.0000 4082.8465 4333.6410 16936.8202 296.8269 12603.1793 16983.3822 298.7209 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 2829.7632 3100.6354 3195.9324 308.1935 -37.1001 -911.9688 0.0000 4079.0459 4355.7451 16920.2466 298.3409 12564.5015 16957.6415 298.7949 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 2751.2193 3153.0568 3209.6968 289.1839 -37.5778 -899.5466 0.0000 4074.6848 4328.2845 16869.0018 296.4600 12540.7173 16903.1226 298.1625 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 2787.9184 3086.2225 3219.2931 292.3484 -37.3531 -926.8257 0.0000 4065.1671 4338.9244 16825.6951 297.1888 12486.7706 16868.6516 297.2481 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 2856.5293 3120.1735 3199.6135 285.2360 -38.1048 -975.0319 0.0000 4069.4311 4358.7352 16876.5818 298.5457 12517.8466 16913.7265 296.9163 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 2812.4504 3142.9734 3225.1789 277.8003 -38.5020 -914.5549 0.0000 4072.3856 4374.2650 16951.9968 299.6094 12577.7318 16989.3740 298.0023 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 2829.1179 3148.8340 3233.9741 305.7456 -39.2051 -972.6709 0.0000 4072.5181 4289.8107 16868.1244 293.8248 12578.3137 16907.6288 297.3428 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 2811.6114 3145.1635 3217.6686 288.2635 -38.4764 -961.7180 0.0000 4073.1986 4357.2207 16892.9321 298.4420 12535.7113 16939.2083 296.7159 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 2862.6758 3121.5697 3228.0036 300.0601 -37.0697 -948.4474 0.0000 4067.7223 4327.2313 16921.7457 296.3879 12594.5144 16956.2947 298.5368 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 2795.9669 3130.0034 3219.1220 293.4550 -37.9897 -873.9055 0.0000 4066.6266 4316.8013 16910.0799 295.6735 12593.2786 16940.9741 298.7779 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: 988.313, 0.014307/step Wall: 994.391, 0.0143962/step, 0.535857 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 2850.4836 3177.0079 3244.7110 284.2737 -37.7544 -963.8905 0.0000 4060.8727 4342.1401 16957.8443 297.4091 12615.7042 17002.2555 298.5712 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 2797.1583 3114.1975 3243.7869 293.1463 -36.8851 -969.1765 0.0000 4052.5108 4372.9960 16867.7343 299.5225 12494.7383 16913.8217 299.1621 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 2800.0929 3124.4475 3221.2402 279.2379 -37.5861 -925.4095 0.0000 4050.6230 4310.4513 16823.0971 295.2386 12512.6458 16867.3858 296.1727 LDB: ============= START OF LOAD BALANCING ============== 998.864 LDB: ============== END OF LOAD BALANCING =============== 998.864 LDB: =============== DONE WITH MIGRATION ================ 998.865 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 2818.7108 3127.5423 3220.8516 276.7010 -38.3044 -938.2811 0.0000 4054.0163 4327.0489 16848.2854 296.3754 12521.2365 16886.8024 296.7529 LDB: ============= START OF LOAD BALANCING ============== 1000.34 LDB: ============== END OF LOAD BALANCING =============== 1000.34 LDB: =============== DONE WITH MIGRATION ================ 1000.34 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 2848.6736 3087.4439 3211.8318 314.3123 -37.7753 -917.5686 0.0000 4048.8648 4260.3626 16816.1450 291.8078 12555.7824 16856.9265 294.9803 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 2798.3292 3132.0625 3202.0514 285.7026 -36.6870 -976.5033 0.0000 4052.7843 4355.1020 16812.8417 298.2969 12457.7397 16850.9847 295.1097 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 2823.8522 3125.8603 3190.9438 296.8658 -37.1063 -933.7604 0.0000 4067.3223 4339.3184 16873.2960 297.2158 12533.9776 16915.0267 295.2694 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 2871.2078 3107.0692 3203.2265 299.5171 -38.1780 -968.4468 0.0000 4076.2788 4325.6775 16876.3521 296.2815 12550.6746 16911.1825 296.6702 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 2868.6443 3073.2734 3190.0346 291.0207 -38.5117 -921.2974 0.0000 4066.9080 4356.3875 16886.4595 298.3849 12530.0719 16927.2889 298.4697 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 2810.1099 3143.7796 3216.1403 294.9658 -37.1422 -923.9557 0.0000 4071.0850 4358.8551 16933.8377 298.5539 12574.9827 16971.9043 298.7511 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: 1002.87, 0.0145551/step Wall: 1009.04, 0.0146457/step, 0.541079 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69000 2857.0315 3140.7022 3205.2899 280.9482 -36.7130 -912.2349 0.0000 4077.7974 4345.1885 16958.0097 297.6178 12612.8212 16993.6624 298.5978 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 2890.3107 3096.0698 3190.1201 291.2444 -37.9826 -931.4775 0.0000 4084.2118 4353.2306 16935.7272 298.1687 12582.4967 16973.1709 298.0728 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 2854.7034 3081.3732 3215.1420 295.7072 -37.8521 -939.3926 0.0000 4085.2810 4368.0104 16922.9725 299.1810 12554.9621 16966.1397 298.8082 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 2860.0558 3110.8904 3200.2269 297.8502 -38.2228 -929.5624 0.0000 4084.6040 4352.7376 16938.5798 298.1349 12585.8421 16974.5526 300.0540 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 2851.2536 3146.5462 3220.1646 302.8941 -38.6967 -982.6682 0.0000 4081.0928 4415.3107 16995.8970 302.4208 12580.5864 17032.0062 300.1670 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 2807.2164 3068.7264 3192.9606 300.2859 -37.8347 -884.1928 0.0000 4073.1871 4419.5045 16939.8534 302.7080 12520.3489 16982.3681 298.9819 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 2897.0642 3113.1222 3217.8717 288.4944 -35.0656 -959.6271 0.0000 4076.8211 4367.9223 16966.6032 299.1750 12598.6808 17011.7573 299.8938 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 2861.6992 3179.8988 3226.1889 285.5534 -35.2687 -922.8963 0.0000 4066.9837 4345.2019 17007.3610 297.6188 12662.1591 17047.8132 299.9474 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 2887.9084 3148.0967 3206.6291 292.6936 -36.4736 -918.7474 0.0000 4063.4400 4304.7651 16948.3117 294.8491 12643.5467 16983.4563 300.8091 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 2817.3889 3150.1443 3204.4979 298.8662 -36.8248 -919.0446 0.0000 4060.8769 4384.1613 16960.0661 300.2872 12575.9048 16999.5156 298.7940 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: 1017.05, 0.0141778/step Wall: 1023.3, 0.0142662/step, 0.523095 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 2919.8696 3118.9441 3199.6968 291.6680 -37.8815 -957.3034 0.0000 4063.2691 4329.9293 16928.1920 296.5727 12598.2627 16961.9327 298.5614 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 2769.4602 3183.3392 3213.2826 290.1734 -37.7036 -917.4879 0.0000 4057.8846 4383.1149 16942.0635 300.2156 12558.9486 16977.6030 298.2945 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 2811.9943 3124.9507 3195.9912 305.3994 -36.6923 -914.3630 0.0000 4056.6186 4395.7640 16939.6631 301.0819 12543.8991 16979.2461 300.3000 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 2854.6784 3107.9878 3199.9116 299.6035 -35.9024 -884.9307 0.0000 4059.8301 4379.9185 16981.0968 299.9966 12601.1783 17024.1552 300.1102 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 2802.8554 3102.7581 3219.9090 303.8228 -36.6357 -943.2393 0.0000 4061.2604 4383.8065 16894.5370 300.2629 12510.7306 16934.2263 297.5549 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 2815.7037 3153.6531 3199.4774 270.4492 -36.3261 -917.4403 0.0000 4067.0870 4357.4909 16910.0949 298.4605 12552.6040 16949.5497 299.5579 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 2866.5286 3102.5443 3184.1181 295.2118 -37.7340 -913.8713 0.0000 4067.2418 4372.9913 16937.0307 299.5222 12564.0393 16976.0853 299.5371 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 2802.3488 3121.2127 3191.8979 303.6659 -39.0521 -898.5387 0.0000 4081.9872 4280.2564 16843.7781 293.1704 12563.5217 16880.5068 296.9091 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 2891.4484 3149.4903 3169.0333 279.5862 -39.7804 -968.6872 0.0000 4079.0363 4333.2608 16893.3878 296.8009 12560.1270 16932.9731 296.3906 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 2914.9696 3124.8962 3182.5632 285.6836 -40.0964 -926.7761 0.0000 4074.4530 4234.6742 16850.3672 290.0483 12615.6930 16894.3713 296.8311 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: 1031.45, 0.0144068/step Wall: 1037.8, 0.0144934/step, 0.5274 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71000 2893.4425 3074.2325 3162.2967 298.1350 -38.6750 -938.7557 0.0000 4068.0636 4353.7097 16872.4493 298.2015 12518.7396 16919.5979 296.8216 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 2878.1626 3125.7864 3181.6778 303.6371 -38.2982 -944.8149 0.0000 4061.8661 4243.5454 16811.5624 290.6559 12568.0170 16851.5980 296.5581 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 2804.6860 3129.6106 3193.0624 294.0438 -37.9282 -969.9413 0.0000 4063.7083 4292.2430 16769.4847 293.9914 12477.2417 16809.2452 294.5240 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 2802.9271 3124.6308 3142.9150 272.4518 -38.4358 -949.4193 0.0000 4071.5690 4377.4018 16804.0404 299.8243 12426.6386 16847.5734 295.9655 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 2856.5957 3092.7799 3206.7437 281.8750 -37.7023 -954.5997 0.0000 4064.3858 4319.8295 16829.9076 295.8809 12510.0781 16868.5375 296.5877 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 2826.8885 3165.1461 3180.1017 301.2562 -39.9028 -983.7060 0.0000 4060.8992 4314.8967 16825.5797 295.5431 12510.6829 16867.0373 296.0200 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 2805.0339 3148.8884 3155.1714 296.4682 -38.1336 -919.5821 0.0000 4058.9815 4301.0872 16807.9149 294.5972 12506.8277 16849.0315 294.4440 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 2847.8962 3166.6311 3177.2974 294.6023 -38.0200 -976.1250 0.0000 4071.7189 4266.5492 16810.5500 292.2316 12544.0008 16850.1841 294.4859 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 2902.2788 3083.3368 3196.0168 299.2536 -39.3471 -969.0678 0.0000 4060.1092 4289.3219 16821.9021 293.7913 12532.5803 16868.0387 295.3804 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 2826.7505 3193.3665 3172.5585 306.5771 -39.2279 -896.5009 0.0000 4055.9581 4298.9732 16918.4551 294.4524 12619.4819 16953.7574 296.5010 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: 1045.43, 0.0139777/step Wall: 1051.86, 0.0140603/step, 0.507734 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 2808.2530 3171.0313 3143.1070 283.8189 -38.4904 -906.4406 0.0000 4053.6323 4312.9485 16827.8599 295.4096 12514.9115 16865.6068 297.2807 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 2876.7907 3173.2320 3188.9027 299.3424 -38.2457 -933.5521 0.0000 4047.1515 4209.7275 16823.3491 288.3396 12613.6216 16859.1235 296.4024 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 2793.9074 3162.3216 3182.9257 284.7866 -38.8197 -952.5059 0.0000 4060.4771 4307.6431 16800.7359 295.0462 12493.0928 16838.3217 294.5243 LDB: ============= START OF LOAD BALANCING ============== 1056.19 LDB: ============== END OF LOAD BALANCING =============== 1056.19 LDB: =============== DONE WITH MIGRATION ================ 1056.2 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 2808.2981 3086.6249 3165.5270 286.1823 -39.5662 -941.2014 0.0000 4073.7310 4358.0190 16797.6149 298.4967 12439.5958 16841.6159 294.0845 LDB: ============= START OF LOAD BALANCING ============== 1057.6 LDB: ============== END OF LOAD BALANCING =============== 1057.6 LDB: =============== DONE WITH MIGRATION ================ 1057.6 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 2841.6086 3146.0583 3183.8101 274.1301 -37.4610 -931.6201 0.0000 4083.1863 4270.0357 16829.7480 292.4704 12559.7123 16869.0297 294.8258 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 2810.1174 3129.6260 3165.7349 286.8154 -37.2777 -912.3216 0.0000 4082.1030 4321.9672 16846.7647 296.0273 12524.7975 16882.3340 295.1888 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 2838.6556 3156.5652 3158.8835 288.5636 -37.9578 -963.9115 0.0000 4074.2504 4347.2315 16862.2805 297.7578 12515.0490 16902.3574 295.6411 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 2858.4947 3178.5457 3151.3961 324.7829 -38.3689 -972.2465 0.0000 4077.1738 4287.4985 16867.2762 293.6664 12579.7777 16907.9687 296.3889 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 2842.7552 3160.1188 3221.1038 279.5225 -37.0440 -928.0945 0.0000 4069.7304 4344.0167 16952.1088 297.5376 12608.0921 16989.3156 298.4665 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 2786.3884 3150.2075 3157.0831 302.8113 -36.5566 -890.1152 0.0000 4076.8822 4387.6755 16934.3762 300.5279 12546.7007 16977.1359 298.8449 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: 1059.61, 0.0141804/step Wall: 1066.12, 0.0142677/step, 0.51126 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73000 2835.3800 3107.4249 3174.5957 287.6225 -36.9788 -920.5998 0.0000 4083.6329 4378.5832 16909.6606 299.9052 12531.0774 16943.4547 297.9123 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 2917.9358 3100.3652 3183.4231 292.1920 -36.2356 -973.6150 0.0000 4086.9430 4379.9340 16950.9426 299.9977 12571.0085 16994.7257 298.7641 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 2856.5759 3088.6192 3183.9337 287.6698 -38.8494 -924.3225 0.0000 4080.5263 4377.2504 16911.4035 299.8139 12534.1531 16950.5362 299.2823 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 2766.8147 3134.9908 3161.3575 284.3730 -38.3094 -911.1612 0.0000 4081.4283 4429.8256 16909.3192 303.4149 12479.4936 16946.2718 298.7715 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 2903.9738 3107.5079 3173.1743 289.9730 -37.2228 -965.8935 0.0000 4093.1323 4347.5647 16912.2096 297.7806 12564.6449 16954.9713 297.5828 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 2865.6258 3204.1284 3208.4153 287.1338 -37.6145 -956.6650 0.0000 4090.9874 4353.4631 17015.4743 298.1846 12662.0112 17051.3322 300.5556 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 2873.0884 3157.8881 3232.6385 304.7690 -36.5399 -921.4918 0.0000 4097.9611 4357.9943 17066.3077 298.4950 12708.3134 17102.6603 304.0771 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 2870.5232 3167.4572 3197.1415 297.1701 -37.5435 -1001.0308 0.0000 4086.9487 4396.7559 16977.4224 301.1499 12580.6665 17020.0837 301.3639 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 2852.5727 3231.4072 3151.8631 295.3808 -38.5155 -967.2178 0.0000 4084.6325 4429.5603 17039.6833 303.3968 12610.1229 17080.3918 301.7024 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 2886.6164 3209.0406 3186.0353 281.5820 -38.1728 -958.5245 0.0000 4090.4971 4384.8774 17041.9516 300.3363 12657.0741 17082.1588 302.8732 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: 1073.91, 0.0143024/step Wall: 1080.52, 0.0143911/step, 0.511682 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 2874.1451 3192.4336 3208.0693 305.3164 -39.0360 -926.1853 0.0000 4092.9078 4353.1771 17060.8280 298.1650 12707.6510 17102.6826 302.0444 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 2859.0104 3130.7351 3185.9968 286.5491 -37.8503 -937.0120 0.0000 4087.9819 4460.3892 17035.8002 305.5084 12575.4110 17075.4270 302.5720 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 2807.0274 3163.5871 3185.5872 282.4629 -38.0682 -931.4243 0.0000 4082.0256 4355.7158 16906.9135 298.3389 12551.1978 16947.9930 300.6777 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 2782.4053 3205.3650 3140.5257 286.6823 -37.5445 -924.5200 0.0000 4082.2690 4414.1190 16949.3019 302.3391 12535.1829 16989.3153 299.2977 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 2824.0836 3187.8403 3180.3467 275.0673 -38.2581 -960.3385 0.0000 4082.4840 4432.7915 16984.0168 303.6181 12551.2252 17021.9935 300.7395 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 2806.5934 3164.5644 3180.7083 287.3049 -37.6770 -931.7622 0.0000 4069.2780 4418.4366 16957.4465 302.6349 12539.0099 16995.1390 300.0522 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 2864.3138 3108.2235 3210.6223 291.6538 -37.3514 -926.8595 0.0000 4066.7110 4365.4794 16942.7931 299.0076 12577.3136 16982.8570 301.2588 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 2837.9626 3098.9556 3169.7653 280.6786 -36.7948 -921.4458 0.0000 4074.1059 4358.8800 16862.1075 298.5556 12503.2275 16905.4844 298.3839 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 2853.1009 3102.5420 3203.2465 281.2487 -37.5173 -943.4351 0.0000 4067.6284 4387.3113 16914.1253 300.5030 12526.8140 16956.8296 298.1786 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 2799.8561 3132.6503 3196.3242 297.6785 -36.6553 -961.9966 0.0000 4079.0695 4452.4751 16959.4019 304.9663 12506.9268 17004.0133 298.7488 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: 1088.02, 0.0141094/step Wall: 1094.71, 0.0141972/step, 0.500844 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75000 2875.3432 3124.9822 3174.5943 291.3526 -35.9657 -953.0642 0.0000 4078.2688 4425.0195 16980.5308 303.0858 12555.5112 17021.6776 300.6975 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 2813.0556 3135.8678 3163.0734 315.7933 -36.3242 -888.5837 0.0000 4079.4494 4386.4834 16968.8151 300.4463 12582.3317 17010.5025 300.1493 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 2855.7361 3163.0463 3187.6317 285.8088 -36.1827 -919.6816 0.0000 4077.3343 4417.4279 17031.1207 302.5658 12613.6928 17069.2845 302.3931 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 2888.9191 3137.6555 3174.6850 311.1741 -35.8091 -932.0552 0.0000 4077.3908 4392.3795 17014.3397 300.8501 12621.9601 17054.8248 302.5075 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 2837.1693 3151.7219 3201.8685 312.8481 -38.0075 -929.8332 0.0000 4083.4137 4408.0338 17027.2145 301.9223 12619.1808 17059.4346 302.2632 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 2836.9365 3137.7979 3189.5815 294.3832 -34.2436 -909.2583 0.0000 4085.9768 4385.0315 16986.2055 300.3468 12601.1740 17025.7457 302.2179 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 2869.8744 3131.3552 3178.8963 290.2583 -36.4702 -934.0181 0.0000 4091.1263 4477.7023 17068.7244 306.6942 12591.0221 17111.1897 302.1177 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 2902.1226 3187.5545 3181.0324 275.3575 -37.2636 -880.9085 0.0000 4093.6954 4389.9090 17111.4993 300.6809 12721.5903 17149.9337 303.8733 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 2865.9056 3194.6400 3156.6798 298.8513 -37.7635 -890.3177 0.0000 4087.6819 4435.7733 17111.4507 303.8223 12675.6774 17150.5345 305.4434 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 2881.1762 3188.7738 3186.3310 277.5995 -38.3154 -968.4792 0.0000 4084.0920 4472.4385 17083.6163 306.3337 12611.1779 17126.9758 305.3930 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: 1102.08, 0.0140593/step Wall: 1108.86, 0.0141477/step, 0.495169 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 2896.5915 3178.9757 3207.9038 296.4626 -37.4819 -957.1641 0.0000 4087.3469 4371.0334 17043.6678 299.3881 12672.6344 17086.3421 302.3006 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 2895.6357 3105.2504 3171.9622 288.2506 -39.0104 -901.7602 0.0000 4084.1655 4390.7987 16995.2924 300.7419 12604.4937 17036.0025 301.1771 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 2907.9368 3142.1711 3165.8477 287.3759 -36.7117 -948.7676 0.0000 4083.8899 4418.8617 17020.6039 302.6640 12601.7422 17061.5810 302.1681 LDB: ============= START OF LOAD BALANCING ============== 1113.23 LDB: ============== END OF LOAD BALANCING =============== 1113.23 LDB: =============== DONE WITH MIGRATION ================ 1113.23 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 2799.7726 3181.4944 3181.6752 287.6455 -38.1573 -912.0185 0.0000 4083.1300 4460.1673 17043.7091 305.4932 12583.5418 17082.2006 303.2772 LDB: ============= START OF LOAD BALANCING ============== 1114.67 LDB: ============== END OF LOAD BALANCING =============== 1114.67 LDB: =============== DONE WITH MIGRATION ================ 1114.67 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 2802.1476 3151.9281 3197.6401 290.2644 -36.8227 -858.4450 0.0000 4076.2147 4385.0250 17007.9522 300.3464 12622.9272 17045.4360 303.5274 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 2819.3770 3133.0170 3191.6648 310.4650 -34.2316 -881.6985 0.0000 4069.4321 4403.7013 17011.7271 301.6256 12608.0258 17053.6072 302.9567 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 2808.4096 3165.8628 3152.1378 288.8972 -35.9803 -939.5999 0.0000 4075.4126 4449.6218 16964.7615 304.7709 12515.1398 17007.6704 301.7546 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 2858.1308 3147.3668 3182.0423 276.2041 -35.2257 -953.0836 0.0000 4076.3021 4404.7926 16956.5293 301.7003 12551.7367 16999.4443 299.9558 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 2819.8544 3120.9424 3188.9854 292.5495 -35.1673 -911.4852 0.0000 4074.7416 4365.0535 16915.4743 298.9785 12550.4208 16947.1015 298.8169 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 2840.4132 3121.1159 3161.3406 296.1401 -33.5828 -908.6341 0.0000 4072.7919 4306.1319 16855.7168 294.9427 12549.5848 16891.1246 299.4692 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: 1116.16, 0.0140829/step Wall: 1123.02, 0.0141624/step, 0.49175 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77000 2847.7348 3150.4718 3180.4734 302.2773 -36.1993 -916.4762 0.0000 4078.5438 4281.8743 16888.6998 293.2812 12606.8256 16927.3546 298.2100 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 2806.1792 3068.3098 3197.8147 287.6657 -36.8172 -940.2700 0.0000 4086.6808 4396.4728 16866.0358 301.1305 12469.5631 16908.4338 298.2312 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 2787.3307 3102.8258 3169.0531 292.2225 -34.7663 -905.3659 0.0000 4089.6629 4366.9798 16867.9426 299.1104 12500.9628 16907.8437 296.2820 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 2855.4774 3129.5016 3195.2957 302.6704 -35.3698 -984.2017 0.0000 4092.3573 4405.1091 16960.8401 301.7220 12555.7310 16997.7709 298.8515 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 2777.9958 3129.8411 3188.2335 297.0600 -35.9911 -927.0900 0.0000 4081.3351 4375.4839 16886.8682 299.6929 12511.3843 16923.1666 299.4090 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 2784.8871 3168.2581 3192.9434 285.3568 -35.4763 -955.2690 0.0000 4079.8030 4265.7702 16786.2734 292.1782 12520.5032 16826.2222 297.2436 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 2798.3570 3066.7903 3219.0953 289.6061 -35.4570 -993.8407 0.0000 4077.3277 4335.0872 16756.9659 296.9260 12421.8786 16799.3873 294.3583 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 2799.3353 3112.0644 3193.9854 289.2642 -36.2770 -970.5136 0.0000 4070.1137 4378.5047 16836.4771 299.8998 12457.9723 16878.5047 295.9980 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 2811.3429 3136.9460 3189.6308 294.9121 -36.3583 -939.8453 0.0000 4066.0832 4297.7332 16820.4448 294.3675 12522.7116 16860.5631 296.0434 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 2891.7653 3076.4612 3206.2797 303.7808 -37.2383 -921.5481 0.0000 4074.0287 4324.9356 16918.4650 296.2307 12593.5294 16956.8382 296.8177 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: 1130.26, 0.0140999/step Wall: 1137.21, 0.0141886/step, 0.488718 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 2836.4996 3160.7877 3195.0244 281.6350 -39.2615 -934.8301 0.0000 4080.6233 4424.7824 17005.2608 303.0695 12580.4784 17042.0079 300.9379 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 2803.3181 3180.9563 3214.9045 321.0363 -39.0824 -946.6113 0.0000 4086.0220 4377.4363 16997.9798 299.8266 12620.5435 17035.0388 301.3782 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 2873.6712 3135.3275 3193.2949 318.0722 -38.5752 -997.6054 0.0000 4094.0682 4437.6864 17015.9399 303.9534 12578.2535 17059.3187 303.9336 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 2917.5002 3129.3054 3229.6924 296.7166 -38.0659 -973.9688 0.0000 4094.1227 4335.6568 16990.9594 296.9650 12655.3026 17027.2330 301.7215 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 2825.3795 3204.4453 3207.3905 283.9021 -37.9597 -906.0872 0.0000 4083.1493 4386.2705 17046.4902 300.4317 12660.2198 17082.8350 302.7804 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 2842.0595 3233.2175 3167.6604 303.1478 -37.7273 -923.8593 0.0000 4077.4418 4443.7844 17105.7248 304.3710 12661.9404 17148.2246 303.5801 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 2929.9623 3154.9743 3206.1239 293.1605 -37.5617 -986.2223 0.0000 4083.1621 4432.8229 17076.4220 303.6202 12643.5991 17115.8466 304.0791 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 2861.2752 3131.7843 3174.3845 289.3278 -38.0629 -898.5016 0.0000 4085.5298 4483.7706 17089.5077 307.1098 12605.7371 17129.8458 304.3227 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 2818.5176 3152.4876 3218.5021 319.8585 -37.7805 -939.3138 0.0000 4079.4530 4435.8453 17047.5698 303.8273 12611.7245 17086.2243 303.3774 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 2808.4534 3122.3739 3173.3555 300.6366 -37.5874 -882.4652 0.0000 4075.3604 4437.4679 16997.5951 303.9384 12560.1272 17031.3538 303.6500 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: 1144.53, 0.0142661/step Wall: 1151.56, 0.0143521/step, 0.490363 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79000 2912.4759 3149.7200 3201.6467 296.7319 -39.5193 -965.5364 0.0000 4086.2226 4358.4435 17000.1851 298.5257 12641.7415 17040.8101 301.8949 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 2822.2955 3149.1653 3142.9551 292.6408 -38.8661 -920.3622 0.0000 4099.3734 4417.4441 16964.6459 302.5669 12547.2018 17004.6478 301.5168 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 2894.6941 3080.4534 3197.3160 305.1887 -38.2007 -944.3849 0.0000 4092.9618 4426.4884 17014.5168 303.1864 12588.0284 17053.9546 301.2036 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 2903.4331 3181.5655 3155.4402 280.5823 -38.8681 -948.2975 0.0000 4086.2163 4365.5994 16985.6712 299.0159 12620.0718 17025.0500 301.6040 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 2849.1981 3176.3662 3154.5859 273.6597 -39.1668 -913.6231 0.0000 4089.4100 4415.3875 17005.8176 302.4260 12590.4301 17041.4468 302.4480 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 2847.4393 3271.3463 3130.1888 282.0091 -38.4441 -976.2573 0.0000 4090.5165 4378.2006 16984.9991 299.8790 12606.7985 17022.4321 301.7922 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 2842.6208 3203.3156 3166.1969 281.7819 -37.4316 -918.5515 0.0000 4088.3464 4344.9633 16971.2418 297.6024 12626.2785 17013.4169 300.0967 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 2817.0417 3167.7763 3196.2503 305.3263 -37.0296 -984.1109 0.0000 4088.6187 4334.9567 16888.8294 296.9170 12553.8728 16930.7586 297.3818 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 2778.4818 3186.3549 3151.5265 296.8306 -37.7935 -949.7388 0.0000 4078.5749 4360.6651 16864.9014 298.6779 12504.2363 16908.0402 297.7777 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 2845.3108 3143.2884 3214.1549 292.0500 -36.6119 -912.9202 0.0000 4075.0870 4316.4213 16936.7803 295.6475 12620.3590 16973.1089 298.4730 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: 1158.61, 0.0140745/step Wall: 1165.72, 0.0141588/step, 0.479827 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 2870.2610 3153.6720 3158.7756 282.3637 -35.9013 -964.8606 0.0000 4073.0643 4390.9359 16928.3105 300.7513 12537.3746 16964.8852 299.9618 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 2801.3027 3161.8947 3208.9704 295.4738 -35.4829 -910.3219 0.0000 4066.5359 4336.9208 16925.2936 297.0516 12588.3727 16963.2774 300.0614 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 2854.9519 3149.5787 3191.0781 275.4996 -35.9272 -917.2200 0.0000 4075.0517 4412.4657 17005.4785 302.2259 12593.0128 17042.1878 300.0856 LDB: ============= START OF LOAD BALANCING ============== 1170.01 LDB: ============== END OF LOAD BALANCING =============== 1170.01 LDB: =============== DONE WITH MIGRATION ================ 1170.01 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 2856.5916 3168.2029 3192.2820 284.9267 -35.5932 -956.5058 0.0000 4083.1383 4377.4678 16970.5101 299.8288 12593.0424 17011.6422 301.0917 LDB: ============= START OF LOAD BALANCING ============== 1171.42 LDB: ============== END OF LOAD BALANCING =============== 1171.42 LDB: =============== DONE WITH MIGRATION ================ 1171.42 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 2876.2821 3140.6384 3204.3789 285.1556 -36.5782 -917.2664 0.0000 4089.9307 4469.8983 17112.4393 306.1597 12642.5411 17152.4000 302.0502 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 2904.4101 3172.0785 3191.7136 290.9275 -38.3329 -926.5491 0.0000 4087.8425 4367.3327 17049.4229 299.1346 12682.0902 17085.8612 304.1475 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 2818.8010 3219.7469 3216.1850 301.6144 -38.6202 -929.3750 0.0000 4092.1419 4407.2980 17087.7921 301.8720 12680.4941 17124.9274 302.5497 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 2929.8837 3151.9827 3177.5841 289.4733 -38.9958 -943.7345 0.0000 4085.5042 4382.1423 17033.8401 300.1489 12651.6977 17071.9977 301.6644 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 2847.8453 3209.9276 3211.5752 278.4056 -38.0005 -936.7649 0.0000 4077.3312 4391.6524 17041.9718 300.8003 12650.3194 17079.9423 301.9251 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 2883.1636 3178.3950 3208.6684 298.6655 -36.3851 -927.7310 0.0000 4072.2890 4375.3417 17052.4071 299.6832 12677.0654 17091.6433 302.8168 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: 1172.6, 0.0139983/step Wall: 1179.8, 0.0140819/step, 0.473307 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81000 2890.5759 3201.9334 3174.1245 289.0216 -37.8351 -958.9584 0.0000 4074.3718 4373.9893 17007.2229 299.5905 12633.2336 17046.4551 302.1180 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 2846.0132 3126.5920 3191.5436 295.0994 -38.8319 -926.9882 0.0000 4070.2042 4483.8584 17047.4907 307.1159 12563.6323 17089.4559 304.3868 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 2867.1449 3176.8326 3195.6716 281.3105 -37.7033 -938.6440 0.0000 4069.2532 4451.7519 17065.6173 304.9168 12613.8654 17099.1658 303.8189 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 2826.5852 3212.4339 3164.7399 281.8948 -38.6145 -934.6511 0.0000 4070.9159 4447.7622 17031.0662 304.6435 12583.3040 17074.9059 302.5658 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 2866.2374 3209.8918 3204.5318 290.4798 -38.7059 -952.9587 0.0000 4082.5182 4350.0842 17012.0787 297.9532 12661.9944 17051.1028 302.5112 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 2853.0372 3170.0253 3189.0356 283.2550 -37.8102 -933.3578 0.0000 4092.5431 4407.3541 17024.0823 301.8758 12616.7282 17066.4834 302.9685 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 2821.2134 3166.5957 3213.6909 299.8122 -39.0212 -899.2253 0.0000 4097.2894 4347.6939 17008.0492 297.7895 12660.3553 17047.4176 302.1891 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 2873.6359 3126.4549 3206.3571 268.5768 -39.5449 -917.3649 0.0000 4084.6056 4411.6342 17014.3547 302.1690 12602.7205 17056.6547 301.9511 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 2863.0229 3130.6940 3186.6343 296.9122 -39.6437 -916.5764 0.0000 4084.7287 4419.3227 17025.0948 302.6956 12605.7721 17065.0609 303.6744 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 2831.4835 3200.8596 3190.9714 291.6450 -37.4789 -943.5865 0.0000 4084.1703 4377.9154 16995.9798 299.8594 12618.0644 17037.8973 300.4064 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: 1186.86, 0.0142599/step Wall: 1194.15, 0.0143452/step, 0.478173 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 2840.3939 3175.7361 3242.3823 262.3481 -39.3743 -920.0194 0.0000 4072.0736 4359.6626 16993.2028 298.6092 12633.5402 17036.5353 300.5699 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 2854.5234 3115.9959 3222.1755 292.9533 -38.8417 -927.8834 0.0000 4065.8855 4434.2532 17019.0618 303.7182 12584.8086 17059.9919 301.7876 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 2868.3784 3167.4564 3203.6496 297.5452 -38.5498 -880.4397 0.0000 4058.9965 4395.1566 17072.1932 301.0403 12677.0366 17106.3866 303.9023 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 2871.8025 3186.8883 3155.1746 289.8724 -36.5619 -888.9779 0.0000 4062.8173 4425.3461 17066.3614 303.1081 12641.0153 17105.6652 303.9636 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 2840.4294 3232.0126 3162.5909 299.7252 -38.1181 -943.4155 0.0000 4072.8421 4493.0695 17119.1362 307.7468 12626.0667 17162.5416 305.3105 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 2861.5872 3157.5042 3176.4206 282.0204 -38.2253 -954.4969 0.0000 4070.0270 4480.3972 17035.2345 306.8788 12554.8373 17078.7133 304.4549 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 2832.4501 3107.0235 3234.2083 315.7670 -36.8927 -920.2092 0.0000 4077.8041 4413.6177 17023.7688 302.3048 12610.1511 17063.3621 302.5130 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 2843.1133 3139.8500 3217.0440 285.6738 -37.5791 -931.3069 0.0000 4081.3401 4457.3208 17055.4559 305.2982 12598.1352 17097.2385 301.8171 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 2861.3687 3182.2205 3175.2064 305.4341 -37.4235 -970.8721 0.0000 4085.7829 4446.3265 17048.0436 304.5452 12601.7171 17091.9089 302.3244 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 2830.9156 3221.7144 3186.1030 295.8952 -38.6601 -933.1836 0.0000 4092.8312 4462.7402 17118.3559 305.6694 12655.6157 17157.9236 304.8609 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: 1200.95, 0.0140888/step Wall: 1208.32, 0.0141718/step, 0.468458 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83000 2842.2708 3150.4776 3192.7140 287.6454 -38.8910 -919.7246 0.0000 4093.2682 4427.3093 17035.0698 303.2426 12607.7605 17079.5550 302.6345 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 2860.7446 3157.5509 3204.4559 299.0327 -38.4085 -948.3274 0.0000 4088.0953 4396.5270 17019.6705 301.1342 12623.1435 17054.8413 302.2012 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 2869.2131 3169.9818 3194.8984 299.1795 -37.0651 -1011.8630 0.0000 4082.2842 4415.3208 16981.9496 302.4215 12566.6289 17027.5552 301.1671 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 2863.8691 3153.3637 3223.9473 294.1874 -36.6886 -972.7836 0.0000 4075.5973 4371.5892 16973.0819 299.4261 12601.4927 17015.9126 301.7730 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 2936.8100 3132.6021 3200.3311 288.0630 -37.7636 -971.8080 0.0000 4071.6397 4294.4941 16914.3684 294.1456 12619.8743 16952.5913 298.4515 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 2874.4100 3143.4365 3161.7993 297.6292 -36.6053 -950.0674 0.0000 4066.0241 4383.9331 16940.5594 300.2716 12556.6263 16985.7024 300.9353 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 2873.4148 3142.0134 3203.4690 297.7695 -36.7043 -990.2899 0.0000 4066.4194 4421.6065 16977.6984 302.8520 12556.0919 17019.0051 300.8785 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 2854.6984 3120.7245 3176.1637 277.1189 -37.8808 -921.4449 0.0000 4064.0981 4415.0182 16948.4960 302.4007 12533.4778 16989.1800 301.4303 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 2837.6278 3155.5782 3206.2026 309.7066 -38.1652 -915.6847 0.0000 4062.3494 4334.0151 16951.6298 296.8525 12617.6147 16991.6815 300.1081 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 2843.8410 3099.8264 3194.4323 294.6184 -37.7437 -915.9324 0.0000 4056.4277 4387.9243 16923.3940 300.5450 12535.4696 16960.2713 300.5599 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: 1215.09, 0.0141383/step Wall: 1222.54, 0.0142237/step, 0.466221 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 2851.8294 3175.7866 3208.2239 281.6724 -38.4424 -991.4597 0.0000 4056.4827 4445.4406 16989.5335 304.4845 12544.0929 17029.7283 299.3021 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 2886.0519 3116.4813 3244.9792 291.5631 -38.7558 -915.5678 0.0000 4060.0342 4302.5158 16947.3019 294.6950 12644.7861 16989.4029 300.0815 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 2902.1952 3168.5630 3231.8665 307.9610 -40.4770 -934.6729 0.0000 4064.2433 4282.4582 16982.1373 293.3212 12699.6791 17016.0575 297.9062 LDB: ============= START OF LOAD BALANCING ============== 1226.87 LDB: ============== END OF LOAD BALANCING =============== 1226.87 LDB: =============== DONE WITH MIGRATION ================ 1226.87 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 2800.4681 3201.3596 3179.9357 284.3488 -39.1463 -908.4900 0.0000 4069.8381 4395.0410 16983.3551 301.0324 12588.3141 17017.2730 300.4294 LDB: ============= START OF LOAD BALANCING ============== 1228.26 LDB: ============== END OF LOAD BALANCING =============== 1228.26 LDB: =============== DONE WITH MIGRATION ================ 1228.26 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 2862.2631 3117.5241 3225.9044 293.6361 -38.1490 -893.7904 0.0000 4075.4361 4273.6726 16916.4969 292.7195 12642.8243 16956.8071 299.5874 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 2839.4833 3122.1761 3178.6178 282.4750 -36.9604 -948.3046 0.0000 4079.0867 4401.9306 16918.5046 301.5043 12516.5739 16959.2857 299.4398 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 2875.3136 3131.5060 3196.8293 285.1378 -37.1183 -891.5565 0.0000 4078.5645 4325.2773 16963.9538 296.2541 12638.6764 17002.0952 298.9160 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 2854.5466 3149.1348 3205.5746 273.1865 -35.9826 -864.6114 0.0000 4085.0732 4354.5643 17021.4860 298.2600 12666.9216 17054.5833 300.5193 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 2822.7628 3147.7661 3162.2059 294.0766 -37.2921 -847.8881 0.0000 4087.3884 4401.8297 17030.8493 301.4974 12629.0196 17068.2244 303.5493 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 2907.9421 3154.3830 3184.9469 282.4030 -39.4945 -985.0915 0.0000 4086.3263 4394.4983 16985.9135 300.9953 12591.4152 17025.8213 301.2078 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: 1229.28, 0.0141928/step Wall: 1236.83, 0.0142824/step, 0.464179 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85000 2937.9582 3073.9125 3198.7868 305.7195 -40.5829 -946.9108 0.0000 4088.2039 4423.9969 17041.0841 303.0157 12617.0872 17086.5336 303.1975 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 2859.5024 3167.9693 3187.8865 290.1693 -40.2175 -911.1015 0.0000 4083.7171 4423.6649 17061.5904 302.9930 12637.9255 17098.5594 304.4079 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 2875.1994 3147.5354 3186.5466 284.7078 -38.7755 -897.8348 0.0000 4085.0337 4506.9753 17149.3880 308.6992 12642.4127 17191.2002 305.8993 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 2891.8854 3127.9748 3171.4112 281.5214 -37.5203 -926.4222 0.0000 4068.5661 4445.8057 17023.2220 304.5095 12577.4163 17064.5083 304.5811 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 2933.7498 3118.5884 3151.5958 284.7208 -37.4504 -925.9893 0.0000 4070.8056 4368.6311 16964.6519 299.2235 12596.0208 17007.9511 301.4664 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 2915.1705 3158.9947 3186.4813 301.0203 -38.1045 -928.2699 0.0000 4069.2615 4278.1092 16942.6631 293.0233 12664.5539 16978.3098 298.9678 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 2883.0780 3136.7860 3172.9865 295.2533 -39.7339 -997.2104 0.0000 4076.5672 4391.9120 16919.6387 300.8181 12527.7267 16964.9911 299.3585 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 2884.0338 3128.0542 3183.0614 298.5139 -40.0578 -944.8104 0.0000 4085.3980 4366.9046 16961.0978 299.1053 12594.1932 17003.9012 300.0771 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 2816.3780 3195.3702 3163.8781 289.3551 -37.7089 -920.3201 0.0000 4090.2666 4330.8923 16928.1112 296.6386 12597.2189 16963.9562 299.9566 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 2907.4322 3094.9206 3188.4644 316.4967 -39.1629 -977.3054 0.0000 4086.6858 4380.4086 16957.9401 300.0302 12577.5315 17002.8448 298.3465 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: 1243.15, 0.0138629/step Wall: 1250.77, 0.0139477/step, 0.449426 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 2825.6367 3150.8100 3205.7466 301.9647 -38.9034 -935.4145 0.0000 4080.9390 4434.2583 17025.0373 303.7186 12590.7790 17067.6735 301.9364 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 2906.0736 3139.4316 3203.7433 302.0144 -38.1528 -975.9343 0.0000 4084.3251 4383.4437 17004.9446 300.2381 12621.5009 17041.2778 301.2207 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 2809.4603 3200.9095 3206.9031 287.3544 -39.0268 -887.7506 0.0000 4086.3643 4358.5305 17022.7446 298.5317 12664.2141 17057.8591 301.4477 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 2840.8633 3129.8532 3201.2125 286.3770 -39.9926 -878.3155 0.0000 4079.3974 4308.4443 16927.8396 295.1011 12619.3954 16960.7262 300.2828 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 2914.1407 3058.6551 3170.8611 287.6591 -37.6574 -949.0295 0.0000 4072.3026 4360.2831 16877.2149 298.6517 12516.9318 16920.9708 298.3277 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 2848.4058 3172.4571 3158.7096 274.6280 -38.2885 -985.8501 0.0000 4075.9363 4308.7554 16814.7536 295.1224 12505.9982 16858.6263 295.2519 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 2833.4958 3121.4580 3174.8518 293.5387 -37.9453 -925.6308 0.0000 4070.6484 4342.8615 16873.2781 297.4585 12530.4166 16919.3829 296.1886 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 2797.7049 3080.7729 3192.6150 278.1489 -39.6347 -885.9505 0.0000 4068.1954 4408.9167 16900.7687 301.9828 12491.8519 16938.7493 297.9347 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 2845.5778 3029.8560 3218.5732 286.5116 -38.2617 -936.4196 0.0000 4066.8190 4384.9633 16857.6197 300.3422 12472.6564 16902.0538 296.5025 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 2828.1091 3052.3489 3165.4418 280.4048 -38.7512 -924.2195 0.0000 4069.7127 4382.5331 16815.5797 300.1757 12433.0466 16860.7614 297.4952 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: 1257.59, 0.0144479/step Wall: 1265.31, 0.0145342/step, 0.464286 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87000 2826.6817 3050.8838 3173.2417 258.3704 -38.1414 -919.6000 0.0000 4081.6448 4359.2612 16792.3422 298.5817 12433.0810 16833.3658 295.4860 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 2796.8979 3066.7705 3155.8576 286.4137 -38.2362 -902.8743 0.0000 4083.8369 4368.0218 16816.6878 299.1818 12448.6660 16853.4652 295.8542 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 2883.2549 3133.3560 3171.4073 280.0948 -38.7776 -977.4587 0.0000 4087.8090 4355.9441 16895.6297 298.3545 12539.6857 16937.0410 297.0014 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 2855.8158 3111.6683 3207.7957 275.4294 -37.7946 -930.0775 0.0000 4087.2887 4324.1855 16894.3114 296.1793 12570.1259 16931.6565 298.7383 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 2843.4185 3135.8828 3157.8194 289.7333 -39.8199 -899.4445 0.0000 4086.9977 4385.5494 16960.1367 300.3823 12574.5873 17001.7811 300.3727 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 2876.2609 3193.1216 3157.4425 301.0323 -39.2257 -963.2613 0.0000 4092.6991 4269.3559 16887.4253 292.4238 12618.0694 16925.9697 299.0904 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 2893.4743 3082.7886 3181.5675 274.8211 -38.2294 -1005.7008 0.0000 4098.2470 4359.2949 16846.2632 298.5840 12486.9683 16890.8399 296.4683 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 2827.4862 3127.5471 3208.9023 306.4999 -38.0868 -981.5809 0.0000 4099.8938 4216.6804 16767.3420 288.8159 12550.6616 16809.8844 294.6852 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 2772.5957 3142.2629 3171.8281 283.8750 -37.3020 -904.5462 0.0000 4104.2913 4296.8275 16829.8324 294.3054 12533.0048 16866.8477 293.3187 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 2788.5823 3094.0759 3188.8951 288.6721 -37.3023 -946.4843 0.0000 4109.0552 4375.9771 16861.4711 299.7267 12485.4940 16904.8295 296.2544 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: 1271.86, 0.0142703/step Wall: 1279.67, 0.0143569/step, 0.454637 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 2855.6948 3148.8236 3193.2911 303.9359 -36.9647 -971.4132 0.0000 4099.7157 4328.3916 16921.4749 296.4674 12593.0832 16963.9463 296.8730 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 2896.9022 3085.1871 3196.4328 278.8656 -36.4725 -911.0002 0.0000 4099.2197 4303.1791 16912.3137 294.7405 12609.1346 16949.0275 297.3534 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 2864.5494 3106.1923 3181.7906 295.0444 -37.9979 -887.3984 0.0000 4090.5452 4371.6128 16984.3385 299.4277 12612.7257 17023.0838 298.7044 LDB: ============= START OF LOAD BALANCING ============== 1284 LDB: ============== END OF LOAD BALANCING =============== 1284 LDB: =============== DONE WITH MIGRATION ================ 1284 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 2836.1402 3091.4439 3217.9394 301.3756 -39.2014 -892.5210 0.0000 4089.2037 4359.3482 16963.7286 298.5877 12604.3804 17003.8644 300.8888 LDB: ============= START OF LOAD BALANCING ============== 1285.42 LDB: ============== END OF LOAD BALANCING =============== 1285.42 LDB: =============== DONE WITH MIGRATION ================ 1285.42 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 2939.6453 3105.9344 3182.6677 284.6097 -39.2751 -991.5823 0.0000 4096.0267 4370.0980 16948.1244 299.3240 12578.0264 16989.3094 300.3406 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 2890.4192 3114.8559 3200.3951 292.9035 -39.1829 -967.8239 0.0000 4095.2395 4376.1462 16962.9527 299.7383 12586.8065 16998.0007 300.2760 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 2884.8386 3132.9834 3199.9010 288.2015 -39.0841 -941.3977 0.0000 4088.1318 4402.6228 17016.1973 301.5517 12613.5745 17057.6335 299.9743 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 2836.6663 3158.1704 3177.1132 292.6920 -40.0981 -926.5475 0.0000 4083.3216 4410.4403 16991.7583 302.0872 12581.3179 17031.4382 300.5339 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 2883.2090 3149.5258 3163.1280 317.3339 -40.0607 -936.9459 0.0000 4084.2162 4366.9973 16987.4037 299.1116 12620.4063 17021.8055 301.5626 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 2865.8771 3155.1551 3168.5745 278.2428 -40.3070 -939.1431 0.0000 4095.4642 4352.4385 16936.3022 298.1144 12583.8636 16976.4942 300.3722 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: 1285.99, 0.0141217/step Wall: 1293.87, 0.0142089/step, 0.446001 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89000 2887.0322 3111.9597 3230.4771 287.4257 -41.2413 -986.3343 0.0000 4094.5414 4311.9560 16895.8164 295.3416 12583.8605 16929.4709 298.5067 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 2797.5094 3105.8882 3174.6855 282.0627 -39.3504 -855.7296 0.0000 4099.1164 4301.2331 16865.4154 294.6072 12564.1822 16904.6450 296.3891 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 2846.5839 3125.7914 3160.0610 295.9881 -38.3610 -921.3157 0.0000 4117.0423 4337.6456 16923.4356 297.1012 12585.7900 16965.6861 297.4814 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 2789.8479 3087.6445 3203.4684 286.3213 -39.4298 -930.6714 0.0000 4118.9160 4398.2450 16914.3420 301.2519 12516.0971 16953.2066 298.3983 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 2879.7245 3094.7853 3188.5078 293.2486 -38.6474 -936.4388 0.0000 4121.1034 4327.2813 16929.5648 296.3913 12602.2835 16969.1760 298.0155 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 2936.7689 3128.6964 3185.8716 304.8409 -37.9689 -953.3773 0.0000 4118.0497 4251.4543 16934.3357 291.1977 12682.8814 16969.4623 298.7682 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 2869.5883 3113.7861 3194.8773 295.2486 -37.2923 -938.9041 0.0000 4112.3739 4376.8848 16986.5627 299.7888 12609.6779 17030.3959 298.7759 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 2807.2965 3135.7441 3153.9766 293.7806 -37.4042 -886.4170 0.0000 4104.7047 4346.4374 16918.1187 297.7034 12571.6813 16955.9713 299.0203 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 2867.6304 3085.7210 3205.1260 288.0307 -37.3606 -947.4877 0.0000 4098.9224 4381.8558 16942.4381 300.1293 12560.5823 16977.2948 299.9986 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 2812.2952 3133.7985 3161.6721 295.9706 -36.9585 -898.2431 0.0000 4100.4967 4387.3558 16956.3872 300.5060 12569.0314 16998.3270 301.1330 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: 1300.07, 0.014085/step Wall: 1308.04, 0.01417/step, 0.440843 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 2828.3559 3080.6652 3188.3779 293.4220 -35.9469 -894.0765 0.0000 4099.3264 4386.1273 16946.2514 300.4219 12560.1240 16987.3954 299.5011 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 2842.9719 3094.5633 3189.0718 295.3632 -36.7108 -898.0422 0.0000 4099.8314 4374.3995 16961.4482 299.6186 12587.0487 16994.5046 299.9544 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 2887.1532 3118.7606 3168.4659 290.4049 -36.2780 -967.0830 0.0000 4105.4416 4359.9225 16926.7877 298.6270 12566.8652 16965.1521 298.3144 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 2900.5051 3154.4019 3186.1788 327.1081 -38.3501 -904.4808 0.0000 4108.6182 4212.9145 16946.8956 288.5579 12733.9811 16982.7306 298.5855 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 2901.1313 3140.3183 3154.1635 264.0674 -36.4044 -905.4528 0.0000 4106.5791 4329.6945 16954.0969 296.5566 12624.4024 16993.5253 299.8543 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 2764.4697 3106.1414 3177.8526 281.7859 -36.6736 -881.0599 0.0000 4103.7007 4442.3641 16958.5810 304.2738 12516.2169 16997.1337 298.3608 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 2870.5551 3065.5349 3191.2815 268.7219 -38.5202 -862.7447 0.0000 4102.8806 4371.0408 16968.7499 299.3886 12597.7092 17007.1109 298.9756 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 2846.8516 3122.2226 3172.9836 280.6685 -40.2157 -935.5626 0.0000 4107.0234 4388.7300 16942.7015 300.6002 12553.9716 16981.5875 300.0725 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 2865.4659 3151.5357 3151.1358 283.4449 -39.6124 -918.8147 0.0000 4115.1716 4350.7741 16959.1007 298.0004 12608.3266 16999.3147 300.9118 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 2906.3852 3124.6568 3177.5351 291.4807 -39.0497 -929.3704 0.0000 4118.5634 4385.3570 17035.5580 300.3691 12650.2010 17077.6321 300.4622 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: 1314.32, 0.0142468/step Wall: 1322.38, 0.014337/step, 0.442057 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91000 2828.1653 3163.9131 3177.0598 279.8372 -38.9441 -949.1248 0.0000 4108.9119 4405.1447 16974.9631 301.7245 12569.8184 17014.2178 302.3084 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 2752.3052 3087.8287 3157.4746 287.2632 -38.4027 -951.0702 0.0000 4102.8647 4492.3877 16890.6512 307.7001 12398.2635 16933.6220 299.9304 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 2900.5955 3070.0004 3194.3238 285.3745 -38.2363 -955.4235 0.0000 4091.6923 4390.9992 16939.3260 300.7556 12548.3268 16980.8091 297.1987 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 2800.5177 3153.8841 3205.7372 305.5821 -39.2521 -916.9965 0.0000 4088.0124 4376.6003 16974.0853 299.7694 12597.4850 17010.2861 298.3759 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 2929.3736 3107.7936 3187.6016 272.1151 -38.0762 -924.2232 0.0000 4091.9551 4385.2821 17011.8217 300.3640 12626.5395 17052.9798 301.7863 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 2902.8713 3228.4627 3190.8243 281.3166 -37.2965 -953.8763 0.0000 4092.6263 4336.1838 17041.1123 297.0011 12704.9285 17080.8583 302.7474 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 2828.3315 3123.5824 3155.7783 296.7506 -37.6828 -848.4496 0.0000 4086.1460 4422.2089 17026.6652 302.8933 12604.4563 17070.5960 302.8327 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 2835.5147 3145.3836 3201.3901 285.0263 -38.4897 -906.4515 0.0000 4092.6077 4436.5685 17051.5498 303.8768 12614.9813 17091.9489 303.2212 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 2908.3178 3175.9483 3173.5995 292.1056 -38.7312 -937.8578 0.0000 4093.6336 4410.7748 17077.7905 302.1101 12667.0157 17118.9654 301.8813 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 2804.1172 3144.6492 3221.1031 278.7845 -38.2952 -908.2240 0.0000 4093.4054 4373.6438 16969.1841 299.5669 12595.5403 17005.5543 301.3666 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: 1328.43, 0.0141087/step Wall: 1336.58, 0.014195/step, 0.433737 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 2897.9277 3058.9027 3194.1693 291.1784 -40.3715 -946.1943 0.0000 4102.9047 4429.8083 16988.3254 303.4138 12558.5171 17026.6139 301.9012 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 2863.4284 3086.1644 3196.4025 286.2322 -40.0793 -911.9906 0.0000 4095.2533 4461.2728 17036.6836 305.5689 12575.4108 17075.7144 301.6619 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 2916.3300 3158.2023 3177.7057 292.0648 -37.5848 -927.9976 0.0000 4084.6404 4382.2667 17045.6275 300.1575 12663.3608 17087.8454 303.2152 LDB: ============= START OF LOAD BALANCING ============== 1341.1 LDB: ============== END OF LOAD BALANCING =============== 1341.1 LDB: =============== DONE WITH MIGRATION ================ 1341.1 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 2809.3867 3174.5693 3207.1534 290.5669 -38.2781 -884.0937 0.0000 4080.3506 4429.4623 17069.1173 303.3901 12639.6551 17109.0942 304.3213 LDB: ============= START OF LOAD BALANCING ============== 1342.54 LDB: ============== END OF LOAD BALANCING =============== 1342.54 LDB: =============== DONE WITH MIGRATION ================ 1342.54 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 2864.2386 3156.6550 3181.0237 308.0145 -39.0278 -865.7029 0.0000 4080.4549 4366.0453 17051.7013 299.0464 12685.6560 17094.9943 302.6341 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 2902.3557 3087.3798 3174.9706 276.5366 -40.5737 -862.6686 0.0000 4077.2573 4436.7851 17052.0428 303.8916 12615.2577 17088.5143 301.9134 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 2913.5934 3160.2758 3211.9867 302.3461 -40.5010 -970.5903 0.0000 4073.4470 4343.3480 16993.9058 297.4918 12650.5578 17032.9589 301.9714 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 2893.8805 3074.6701 3221.0251 280.3640 -37.6342 -925.7562 0.0000 4078.3572 4411.9987 16996.9051 302.1939 12584.9065 17039.1887 300.5226 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 2871.9830 3101.8813 3203.6251 284.5407 -37.3891 -970.2328 0.0000 4087.9900 4389.3642 16931.7626 300.6436 12542.3984 16974.6527 299.1061 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 2819.2883 3148.8770 3209.1076 299.1591 -38.8831 -890.4335 0.0000 4092.9803 4409.8768 17049.9725 302.0486 12640.0957 17087.7028 301.3226 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: 1342.65, 0.0142226/step Wall: 1350.89, 0.0143107/step, 0.433297 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93000 2911.9158 3113.8375 3184.4833 278.5227 -39.6656 -984.2062 0.0000 4087.1589 4426.1084 16978.1549 303.1603 12552.0465 17021.6023 301.2371 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 2843.5528 3097.7918 3200.3014 295.9314 -39.9985 -921.1847 0.0000 4092.7951 4393.3943 16962.5835 300.9196 12569.1891 17003.4537 301.7451 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 2858.4146 3104.0764 3193.9635 276.7575 -39.6137 -900.7737 0.0000 4091.8457 4386.2417 16970.9119 300.4297 12584.6702 17014.9960 300.6773 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 2824.2418 3120.8425 3174.0163 296.1336 -40.8830 -928.3561 0.0000 4092.9037 4443.8560 16982.7549 304.3759 12538.8989 17019.5340 301.5714 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 2909.0903 3055.6703 3182.9949 277.9840 -39.2054 -939.5917 0.0000 4092.1702 4416.8498 16955.9625 302.5262 12539.1127 16998.5884 300.2380 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 2851.7776 3161.8469 3191.4086 262.4375 -40.2867 -933.2353 0.0000 4089.6726 4383.4892 16967.1103 300.2412 12583.6212 17012.0165 299.7581 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 2923.6951 3160.9548 3178.0133 265.9090 -40.0058 -932.0352 0.0000 4088.4078 4372.9890 17017.9279 299.5220 12644.9389 17056.0860 300.2880 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 2851.5422 3179.5157 3146.7235 283.7523 -39.6006 -968.9954 0.0000 4083.8879 4396.9891 16933.8146 301.1659 12536.8255 16977.4187 299.8979 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 2918.1968 3159.0550 3152.8577 274.6851 -39.4254 -951.7988 0.0000 4084.0111 4343.1536 16940.7352 297.4785 12597.5815 16978.8021 301.4295 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 2894.4893 3196.4270 3185.0350 299.4870 -39.0829 -960.1365 0.0000 4082.4384 4298.7540 16957.4113 294.4374 12658.6573 16994.5802 299.4006 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: 1358.99, 0.0163371/step Wall: 1367.33, 0.0164418/step, 0.493255 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 2928.9807 3175.1406 3174.1717 278.5512 -39.5915 -962.3462 0.0000 4091.5060 4373.8921 17020.3046 299.5839 12646.4125 17061.7005 300.0973 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 2894.0321 3147.0163 3162.1321 273.0674 -40.3465 -978.9065 0.0000 4084.9088 4393.3938 16935.2975 300.9196 12541.9037 16975.7189 301.4538 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 2875.6884 3095.3906 3146.0419 281.0856 -38.1568 -954.0201 0.0000 4084.9532 4397.0995 16888.0822 301.1734 12490.9827 16929.7621 298.8907 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 2875.1043 3097.8739 3202.2057 281.2935 -39.1549 -925.7716 0.0000 4086.4426 4364.1472 16942.1407 298.9164 12577.9935 16987.2384 298.6561 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 2911.4940 3148.9136 3143.0369 295.1007 -38.2494 -940.0316 0.0000 4098.5397 4376.3242 16995.1281 299.7504 12618.8039 17038.4927 300.9448 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 2922.4749 3127.7207 3208.0623 289.5046 -39.0113 -940.8000 0.0000 4103.8648 4400.1425 17071.9586 301.3818 12671.8161 17114.3735 301.8962 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 2885.0257 3196.3948 3158.5459 298.8438 -39.5086 -917.1437 0.0000 4100.8220 4415.5525 17098.5323 302.4373 12682.9798 17137.5297 303.4812 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 2874.2509 3135.1403 3231.6744 283.5137 -41.4060 -866.8829 0.0000 4086.2008 4429.0340 17131.5252 303.3607 12702.4913 17175.0407 304.6846 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 2858.4092 3157.0671 3176.5348 288.3943 -39.1383 -895.9404 0.0000 4085.8036 4369.3070 17000.4374 299.2698 12631.1304 17041.2028 302.0808 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 2847.2232 3165.4556 3186.3526 278.1479 -39.9454 -972.6540 0.0000 4097.4177 4435.0231 16997.0207 303.7709 12561.9976 17042.0042 300.2571 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: 1375.4, 0.0164185/step Wall: 1383.85, 0.0165251/step, 0.491164 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95000 2853.6355 3106.9631 3198.3715 279.1544 -38.7297 -954.0308 0.0000 4107.5293 4356.0710 16908.9643 298.3632 12552.8933 16951.7488 297.7584 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 2802.5330 3151.8995 3168.1325 270.4454 -37.8753 -893.2484 0.0000 4102.8323 4324.2602 16888.9793 296.1844 12564.7191 16929.3235 296.7242 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 2827.2770 3101.0668 3184.8980 295.0989 -37.7966 -888.6151 0.0000 4104.4699 4331.9678 16918.3667 296.7123 12586.3988 16954.2462 297.6336 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 2756.8638 3151.1538 3178.3845 293.4272 -37.6436 -927.4618 0.0000 4105.2573 4387.1227 16907.1039 300.4901 12519.9812 16942.3566 299.5675 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 2864.4752 3097.2483 3152.1325 299.6803 -35.8390 -980.6090 0.0000 4093.3448 4394.1988 16884.6318 300.9747 12490.4331 16929.8482 296.3627 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 2855.3061 3120.6808 3172.2546 284.0743 -38.4613 -925.5860 0.0000 4090.0305 4375.7607 16934.0595 299.7118 12558.2988 16969.8305 299.0419 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 2820.4228 3155.9664 3181.6216 278.7689 -36.5478 -916.6554 0.0000 4095.9301 4405.1492 16984.6556 301.7248 12579.5065 17018.3510 299.0008 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 2881.2951 3128.0438 3165.7736 281.6330 -38.6695 -925.6015 0.0000 4102.6848 4358.5488 16953.7081 298.5329 12595.1593 16996.6934 299.9790 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 2892.4211 3121.3951 3202.2340 291.7816 -36.9963 -876.6780 0.0000 4096.0289 4289.4084 16979.5947 293.7973 12690.1864 17016.9880 299.7321 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 2887.5980 3116.3353 3186.5350 271.9354 -36.0927 -917.7328 0.0000 4094.2254 4346.4972 16949.3009 297.7075 12602.8036 16988.7214 300.2912 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: 1389.72, 0.0143185/step Wall: 1398.26, 0.0144074/step, 0.424217 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 2851.8787 3091.2132 3184.6363 293.4371 -38.8512 -930.7019 0.0000 4094.9362 4373.8580 16920.4062 299.5815 12546.5483 16964.2857 299.0014 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 2820.8908 3123.4504 3208.4302 285.4731 -37.5771 -893.5351 0.0000 4084.0336 4280.4408 16871.6066 293.1830 12591.1658 16908.2054 297.3664 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 2826.4673 3153.6249 3146.6371 270.8728 -38.9448 -941.1880 0.0000 4077.8920 4408.7532 16904.1145 301.9716 12495.3612 16945.1387 297.7567 LDB: ============= START OF LOAD BALANCING ============== 1402.75 LDB: ============== END OF LOAD BALANCING =============== 1402.75 LDB: =============== DONE WITH MIGRATION ================ 1402.75 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 2813.9146 3044.2459 3169.1495 274.5053 -38.3524 -892.8913 0.0000 4074.4519 4438.2837 16883.3072 303.9943 12445.0235 16926.2029 298.2757 LDB: ============= START OF LOAD BALANCING ============== 1404.17 LDB: ============== END OF LOAD BALANCING =============== 1404.17 LDB: =============== DONE WITH MIGRATION ================ 1404.17 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 2841.3352 3084.6881 3199.2046 308.0764 -39.4824 -905.1255 0.0000 4081.2915 4341.4895 16911.4774 297.3645 12569.9879 16949.9453 298.0723 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 2854.5063 3062.9354 3189.0066 287.6939 -36.5324 -951.8840 0.0000 4094.1610 4376.3345 16876.2213 299.7511 12499.8868 16910.8060 299.1990 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 2809.0042 3098.1236 3183.5475 279.3826 -36.1416 -917.7700 0.0000 4106.0724 4324.0771 16846.2958 296.1718 12522.2187 16888.1490 295.5314 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 2854.5443 3064.8861 3211.4867 276.5108 -38.4054 -890.6673 0.0000 4110.4419 4369.3403 16958.1375 299.2721 12588.7972 16994.9274 299.1904 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 2793.7071 3147.3387 3189.0879 282.5915 -38.6711 -879.5757 0.0000 4106.1929 4371.5762 16972.2474 299.4252 12600.6712 17013.0960 297.9764 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 2860.9356 3181.5905 3164.4217 285.7788 -38.2905 -918.2384 0.0000 4104.3239 4328.6850 16969.2066 296.4875 12640.5216 17012.0377 298.3590 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: 1403.83, 0.0141055/step Wall: 1412.45, 0.0141928/step, 0.413956 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97000 2850.7342 3154.3750 3167.0672 294.8221 -37.8546 -889.1100 0.0000 4099.8329 4360.4468 17000.3136 298.6629 12639.8668 17038.4555 299.9681 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 2856.9093 3203.1023 3149.9648 303.5606 -36.6336 -955.6717 0.0000 4094.0377 4362.6403 16977.9099 298.8132 12615.2696 17018.7466 300.5233 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 2931.5573 3141.3422 3174.4355 284.1312 -37.8371 -953.8389 0.0000 4091.7054 4430.5405 17062.0361 303.4639 12631.4956 17101.6742 302.1184 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 2921.0611 3151.7097 3193.1036 292.6588 -38.4551 -937.3787 0.0000 4101.1398 4351.6926 17035.5319 298.0633 12683.8394 17075.8499 301.7234 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 2866.7667 3081.2898 3180.5011 299.7387 -35.9981 -898.6690 0.0000 4105.8565 4394.0257 16993.5114 300.9629 12599.4857 17032.3241 301.7875 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 2775.4492 3131.4556 3196.8155 287.0593 -37.2292 -887.6089 0.0000 4099.7802 4331.7284 16897.4501 296.6959 12565.7216 16933.1774 299.0517 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 2805.1612 3105.9725 3169.5488 301.7137 -36.9412 -911.6609 0.0000 4101.3701 4344.3991 16879.5632 297.5638 12535.1641 16916.0508 295.8917 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 2875.2847 3062.1430 3188.2498 280.7555 -38.0215 -919.1171 0.0000 4102.5228 4318.1320 16869.9492 295.7646 12551.8172 16906.9774 295.7588 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 2916.3354 3109.4993 3130.2931 293.5232 -37.3962 -867.8889 0.0000 4096.1473 4302.5878 16943.1012 294.7000 12640.5133 16982.4462 298.0575 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 2872.9063 3093.2528 3136.2715 277.0040 -37.5055 -935.4957 0.0000 4092.9943 4385.6971 16885.1248 300.3924 12499.4277 16926.3599 297.1722 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: 1418.03, 0.0141965/step Wall: 1426.74, 0.0142856/step, 0.412695 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 2908.8278 3101.7501 3141.8433 272.8538 -37.1057 -990.3613 0.0000 4091.1403 4415.9645 16904.9128 302.4656 12488.9484 16947.2164 298.3996 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 2819.5046 3118.3784 3135.3436 289.2163 -37.9144 -891.5282 0.0000 4089.5998 4336.9908 16859.5909 297.0564 12522.6001 16902.7011 296.5587 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 2783.7151 3158.0673 3156.3459 290.6619 -39.3440 -923.2012 0.0000 4096.6979 4356.5462 16879.4891 298.3958 12522.9429 16918.7331 296.7216 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 2778.5299 3129.4450 3134.1413 277.0210 -38.1378 -896.6957 0.0000 4094.8686 4399.8749 16879.0472 301.3635 12479.1723 16922.2566 297.6139 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 2832.1382 3106.6469 3174.2995 271.9763 -39.0238 -924.2162 0.0000 4093.7539 4365.3312 16880.9061 298.9975 12515.5749 16915.8266 297.3393 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 2792.7519 3104.4371 3197.5621 299.2447 -38.5496 -903.0475 0.0000 4090.2884 4292.8959 16835.5830 294.0361 12542.6872 16872.7020 298.1509 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 2844.5216 3083.2581 3160.6422 275.2337 -38.2796 -896.7035 0.0000 4092.2478 4321.6440 16842.5643 296.0052 12520.9204 16882.8154 296.8169 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 2897.0320 3093.1646 3179.5183 270.5330 -38.1506 -926.4066 0.0000 4096.2265 4271.1566 16843.0738 292.5471 12571.9172 16882.6435 295.9712 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 2828.2918 3078.4230 3165.8714 280.5338 -38.4677 -916.3557 0.0000 4087.8037 4394.6205 16880.7209 301.0036 12486.1004 16918.3987 296.4173 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 2859.9368 3061.5554 3157.2244 294.2833 -37.3657 -928.9746 0.0000 4086.3998 4357.9277 16850.9870 298.4904 12493.0594 16890.0073 297.2059 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: 1432.24, 0.0142193/step Wall: 1441.05, 0.0143062/step, 0.409317 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99000 2784.6424 3105.0770 3197.1595 283.7092 -36.9807 -932.2797 0.0000 4085.3552 4390.6955 16877.3783 300.7348 12486.6828 16912.6774 298.9031 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 2823.3424 3099.5665 3177.5760 275.9336 -36.0804 -919.3225 0.0000 4090.9555 4345.8246 16857.7957 297.6614 12511.9711 16893.9219 297.2940 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 2900.2921 3071.6491 3170.3582 288.8801 -35.1256 -939.6982 0.0000 4103.2352 4374.6500 16934.2409 299.6358 12559.5909 16974.2265 297.8873 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 2840.4574 3076.7348 3190.6284 288.5832 -36.6644 -961.1205 0.0000 4103.9048 4362.2832 16864.8067 298.7887 12502.5236 16911.4204 298.3088 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 2778.6844 3096.6027 3195.5624 272.3359 -36.3918 -917.6250 0.0000 4099.0180 4358.6889 16846.8755 298.5425 12488.1866 16883.8384 296.5615 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 2799.1715 3118.7045 3175.4870 272.0575 -36.6892 -861.4430 0.0000 4096.5101 4246.5029 16810.3014 290.8585 12563.7984 16849.7063 294.2134 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 2842.3129 3009.4384 3168.3682 283.8578 -36.8360 -827.7721 0.0000 4107.7136 4339.4030 16886.4857 297.2216 12547.0827 16923.2831 295.3563 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 2843.7831 3146.6597 3170.8696 311.4325 -36.4353 -988.0660 0.0000 4115.2337 4336.1036 16899.5808 296.9956 12563.4773 16937.8014 296.2831 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 2914.0661 3088.1946 3162.7651 280.6015 -36.2882 -946.1261 0.0000 4110.5925 4371.8139 16945.6194 299.4415 12573.8055 16986.0810 299.0941 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 2819.6094 3094.4115 3201.7013 285.0709 -37.1239 -894.1239 0.0000 4096.3764 4363.9626 16929.8843 298.9038 12565.9218 16968.2993 299.3278 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: 1446.33, 0.0140874/step Wall: 1455.22, 0.0141754/step, 0.401638 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 2893.1279 3108.0416 3183.1410 290.8721 -37.6622 -911.3027 0.0000 4087.2733 4323.7678 16937.2589 296.1507 12613.4911 16977.4452 298.0494 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 2918.5377 3078.6129 3166.0892 292.3380 -35.7722 -980.4025 0.0000 4094.7940 4442.8454 16977.0426 304.3067 12534.1972 17018.8496 300.7514 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 2924.5544 3061.0697 3207.0218 264.1646 -36.3843 -895.0040 0.0000 4094.0201 4368.7861 16988.2284 299.2341 12619.4423 17028.9682 300.9235 LDB: ============= START OF LOAD BALANCING ============== 1459.7 LDB: ============== END OF LOAD BALANCING =============== 1459.7 LDB: =============== DONE WITH MIGRATION ================ 1459.7 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 2811.8237 3154.7566 3183.6312 305.1990 -36.0675 -928.8108 0.0000 4095.9153 4403.9383 16990.3858 301.6418 12586.4474 17030.5474 300.6457 LDB: ============= START OF LOAD BALANCING ============== 1461.16 LDB: ============== END OF LOAD BALANCING =============== 1461.16 LDB: =============== DONE WITH MIGRATION ================ 1461.16 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 2807.0689 3116.4235 3177.5528 288.8232 -36.6774 -902.3665 0.0000 4105.0389 4406.5111 16962.3745 301.8181 12555.8634 16997.0244 300.7354 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 2867.7409 3117.3147 3215.9656 313.9253 -37.1982 -935.7028 0.0000 4099.8418 4323.1944 16965.0817 296.1114 12641.8873 17009.5987 299.4245 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 2805.9744 3118.8691 3219.8847 282.9707 -38.6760 -926.6063 0.0000 4103.6285 4327.4740 16893.5191 296.4045 12566.0451 16932.8652 297.8915 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 2787.3087 3070.7431 3208.7021 291.1980 -36.7865 -909.8358 0.0000 4097.4981 4393.1649 16901.9927 300.9039 12508.8278 16941.1842 298.6890 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 2726.8148 3191.3810 3186.2880 284.3071 -36.6331 -920.0968 0.0000 4096.2946 4417.9804 16946.3361 302.6036 12528.3557 16989.7870 299.3217 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 2831.0673 3101.4007 3194.9568 293.0502 -37.1363 -942.3581 0.0000 4097.8352 4398.1506 16936.9665 301.2454 12538.8159 16979.9381 298.6913 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: 1460.58, 0.0142501/step Wall: 1469.56, 0.0143374/step, 0.402244 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101000 2819.3049 3088.1026 3198.4897 279.6281 -37.0537 -867.6603 0.0000 4094.3860 4390.3132 16965.5106 300.7086 12575.1974 17000.8524 299.7368 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 2836.5483 3087.8314 3177.3928 286.6380 -37.3616 -817.2893 0.0000 4081.3592 4372.5578 16987.6765 299.4925 12615.1188 17030.0352 301.1570 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 2813.8677 3220.5806 3146.4450 293.4163 -37.4066 -970.4561 0.0000 4073.0183 4457.2954 16996.7606 305.2965 12539.4652 17041.3730 300.1082 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 2920.7466 3127.1852 3202.6469 295.6416 -37.0232 -896.2088 0.0000 4065.3564 4404.1731 17082.5178 301.6579 12678.3446 17121.5709 303.8861 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 2828.6920 3214.6491 3166.3733 300.8966 -37.2207 -879.9067 0.0000 4058.7823 4400.0316 17052.2974 301.3743 12652.2658 17088.8137 303.5685 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 2827.0105 3182.9072 3229.4853 300.4373 -36.6130 -872.1507 0.0000 4064.3457 4387.1216 17082.5439 300.4900 12695.4223 17122.1601 302.9865 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 2809.5395 3183.0535 3192.4834 280.0086 -35.2225 -903.6283 0.0000 4069.2619 4461.1560 17056.6522 305.5609 12595.4962 17093.7421 304.4161 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 2873.9854 3138.9425 3204.8674 290.2010 -35.3663 -885.8586 0.0000 4069.6701 4451.8545 17108.2961 304.9238 12656.4416 17150.7902 302.7817 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 2882.1102 3148.8115 3212.3121 300.9290 -37.8817 -928.8826 0.0000 4077.7495 4420.3127 17075.4608 302.7634 12655.1481 17122.4106 304.0729 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 2901.0375 3166.1089 3226.0372 274.1316 -36.7435 -964.4625 0.0000 4083.3923 4409.0439 17058.5453 301.9915 12649.5014 17099.0485 303.7041 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: 1474.74, 0.0141557/step Wall: 1483.8, 0.014244/step, 0.395666 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 2808.6496 3103.3275 3189.9990 301.5408 -36.1881 -859.8510 0.0000 4078.3827 4421.3779 17007.2384 302.8363 12585.8604 17042.6139 301.3482 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 2817.5587 3088.6889 3182.4895 300.9570 -35.6140 -888.2674 0.0000 4072.3689 4429.9584 16968.1400 303.4240 12538.1816 17008.3429 301.6313 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 2857.4678 3166.2973 3231.5535 274.9195 -36.8383 -890.5799 0.0000 4073.1000 4266.5110 16942.4309 292.2289 12675.9199 16973.6432 299.7945 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 2787.6423 3148.0996 3213.9554 287.3452 -38.0898 -887.6086 0.0000 4073.0425 4391.9502 16976.3368 300.8207 12584.3866 17014.0961 298.6042 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 2798.5597 3160.1854 3216.0033 264.8435 -38.0724 -856.7131 0.0000 4072.2812 4365.0966 16982.1842 298.9814 12617.0876 17013.8949 301.5293 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 2840.0651 3139.1264 3200.0794 299.4629 -38.6284 -975.0785 0.0000 4077.2978 4427.5049 16969.8297 303.2560 12542.3248 17012.6158 299.4389 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 2796.3849 3148.8579 3187.6109 293.5509 -39.4988 -918.9709 0.0000 4084.0772 4393.6916 16945.7038 300.9400 12552.0121 16988.6009 299.2935 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 2847.8092 3078.9676 3206.8942 281.8988 -38.7805 -964.5748 0.0000 4090.7382 4372.6463 16875.5991 299.4985 12502.9527 16914.1080 299.3983 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 2881.0969 3187.2266 3213.2168 298.0840 -38.2943 -960.5400 0.0000 4089.1278 4271.4408 16941.3586 292.5666 12669.9178 16981.0269 299.0191 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 2846.5443 3162.8962 3202.7289 285.2946 -38.0399 -916.4949 0.0000 4082.9607 4322.7852 16948.6751 296.0834 12625.8899 16984.0307 299.5616 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: 1489.08, 0.014345/step Wall: 1498.24, 0.0144333/step, 0.396916 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103000 2805.8340 3182.0909 3228.4031 287.6559 -37.7485 -902.7067 0.0000 4073.1092 4288.8784 16925.5164 293.7610 12636.6380 16960.8261 299.2892 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 2784.9772 3138.6907 3216.8644 271.3057 -39.5236 -924.9685 0.0000 4070.2828 4344.3815 16862.0102 297.5626 12517.6287 16902.1351 298.0926 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 2801.3305 3134.0651 3175.5358 299.9425 -39.4719 -943.2132 0.0000 4077.1702 4378.7271 16884.0860 299.9150 12505.3589 16921.9824 297.3803 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 2770.1529 3086.4486 3192.6894 309.3934 -39.3024 -900.8445 0.0000 4075.5473 4416.0673 16910.1520 302.4726 12494.0847 16950.9353 299.7162 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 2827.7467 3145.4655 3182.8195 304.7140 -39.1572 -920.0322 0.0000 4075.0210 4413.5711 16990.1484 302.3016 12576.5773 17032.9567 299.4570 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 2847.1737 3123.6235 3160.2903 304.8377 -39.6413 -935.1713 0.0000 4083.2032 4392.6098 16936.9256 300.8659 12544.3158 16978.1678 300.6268 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 2836.2708 3162.5511 3177.7546 275.2054 -38.1164 -924.3905 0.0000 4084.0923 4382.8895 16956.2566 300.2001 12573.3672 16999.8623 299.6189 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 2835.1832 3152.1202 3194.1281 301.8851 -37.2459 -963.7075 0.0000 4081.8473 4374.1242 16938.3348 299.5998 12564.2106 16977.7851 299.1446 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 2852.4977 3106.9770 3224.6021 298.9468 -37.0855 -958.6189 0.0000 4083.2269 4388.8370 16959.3833 300.6075 12570.5463 16998.2892 299.7741 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 2848.5513 3108.8516 3179.8240 286.4699 -37.3886 -922.3466 0.0000 4077.2485 4374.2544 16915.4645 299.6087 12541.2101 16956.9273 298.9068 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: 1503.38, 0.0142941/step Wall: 1512.62, 0.014383/step, 0.391538 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104000 2857.3500 3112.8397 3189.4632 284.0194 -36.4034 -948.5990 0.0000 4079.1803 4304.1688 16842.0188 294.8083 12537.8501 16881.9598 297.3128 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 2846.6408 3112.0769 3166.1557 280.8279 -35.6261 -935.4640 0.0000 4073.4638 4317.6769 16825.7519 295.7335 12508.0751 16866.9695 296.5006 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 2866.8455 3121.5616 3136.7437 282.6956 -37.0453 -862.0603 0.0000 4061.8000 4268.1122 16838.6530 292.3386 12570.5408 16876.0350 297.9720 LDB: ============= START OF LOAD BALANCING ============== 1517.02 LDB: ============== END OF LOAD BALANCING =============== 1517.02 LDB: =============== DONE WITH MIGRATION ================ 1517.02 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 2858.7875 3142.7103 3193.0109 279.3479 -36.4488 -933.4278 0.0000 4071.5831 4329.9081 16905.4713 296.5712 12575.5631 16944.0261 297.6391 LDB: ============= START OF LOAD BALANCING ============== 1518.51 LDB: ============== END OF LOAD BALANCING =============== 1518.51 LDB: =============== DONE WITH MIGRATION ================ 1518.51 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 2867.0159 3169.6329 3226.5413 278.5291 -36.6791 -932.5175 0.0000 4075.4354 4333.0957 16981.0538 296.7896 12647.9581 17019.5862 298.8978 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 2806.0729 3193.0464 3207.8083 288.6698 -37.1928 -892.2512 0.0000 4072.7391 4384.8473 17023.7397 300.3342 12638.8924 17062.7190 300.6865 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 2838.1887 3125.2974 3192.6650 297.2163 -36.4639 -921.7138 0.0000 4078.7994 4418.4106 16992.3997 302.6331 12573.9891 17032.4078 302.1016 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 2859.4450 3143.0356 3166.9935 281.1273 -38.5585 -922.2647 0.0000 4079.5348 4397.3477 16966.6607 301.1904 12569.3129 17010.7774 300.0622 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 2895.1953 3142.2106 3201.2530 285.1187 -38.5708 -954.7334 0.0000 4068.1270 4374.9219 16973.5222 299.6544 12598.6004 17021.2215 299.1827 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 2848.6448 3109.2577 3223.4942 274.1376 -38.7577 -942.2861 0.0000 4072.9407 4407.4622 16954.8934 301.8832 12547.4312 16992.9610 299.3461 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: 1517.52, 0.0141458/step Wall: 1526.85, 0.0142344/step, 0.383537 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105000 2809.2340 3177.6994 3206.5788 288.9712 -37.8998 -880.7443 0.0000 4070.4990 4276.5928 16910.9312 292.9195 12634.3385 16945.8155 299.9751 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 2843.0937 3111.9140 3176.9454 266.4564 -38.0210 -930.3271 0.0000 4072.1702 4365.0212 16867.2528 298.9763 12502.2316 16906.6850 297.6816 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 2820.1604 3152.6336 3181.3016 273.1140 -38.6362 -953.6044 0.0000 4077.8169 4364.1318 16876.9177 298.9153 12512.7859 16922.8956 296.0599 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 2831.2164 3091.0104 3154.5996 295.4052 -35.4014 -897.5261 0.0000 4069.2138 4314.0796 16822.5975 295.4871 12508.5179 16863.0422 296.1222 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 2811.1770 3085.5714 3159.9567 294.1559 -37.1248 -910.8212 0.0000 4075.5585 4393.8629 16872.3363 300.9517 12478.4734 16910.8513 297.0842 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 2863.2451 3108.1914 3145.8759 288.0785 -36.9264 -934.1055 0.0000 4078.6505 4346.2387 16859.2481 297.6898 12513.0094 16896.6675 297.4264 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 2845.6189 3136.1068 3131.0226 282.6386 -39.1917 -944.7064 0.0000 4076.2302 4354.3450 16842.0640 298.2450 12487.7189 16882.8619 296.0353 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 2791.8543 3119.5459 3180.7072 284.8706 -38.3119 -894.7808 0.0000 4070.7872 4377.2907 16891.9630 299.8166 12514.6723 16934.9401 297.3482 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 2807.7018 3145.9379 3180.7295 303.9523 -37.8382 -907.9176 0.0000 4066.4483 4339.0838 16898.0979 297.1997 12559.0140 16928.0798 298.9614 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 2846.2286 3167.2908 3155.4739 293.4481 -37.0108 -893.6330 0.0000 4060.3700 4327.7325 16919.9002 296.4222 12592.1677 16962.3907 299.5450 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: 1531.95, 0.0144274/step Wall: 1541.37, 0.0145157/step, 0.387084 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106000 2840.0960 3182.6022 3179.2509 297.1227 -37.8024 -1002.0955 0.0000 4062.1386 4381.6950 16903.0075 300.1183 12521.3125 16950.3790 298.1192 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 2877.9272 3167.9841 3179.7228 296.4181 -38.3791 -940.8572 0.0000 4069.7866 4316.8669 16929.4694 295.6780 12612.6025 16967.9822 298.0721 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 2879.9069 3179.1297 3167.5117 296.0996 -37.3216 -916.6814 0.0000 4071.7455 4278.6362 16919.0268 293.0594 12640.3905 16951.1355 299.2198 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 2893.0323 3142.2351 3161.3550 286.1056 -34.8848 -939.1419 0.0000 4075.2533 4383.4848 16967.4394 300.2409 12583.9547 17009.1866 299.2220 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 2894.2419 3128.4474 3182.0344 278.5077 -36.5609 -894.0666 0.0000 4078.9153 4406.9510 17038.4703 301.8482 12631.5193 17075.1572 301.9282 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 2846.2122 3152.3642 3167.4199 276.2544 -37.2837 -884.8385 0.0000 4074.1209 4480.0753 17074.3247 306.8567 12594.2494 17115.0038 304.0851 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 2890.9363 3124.1657 3189.5733 294.6834 -34.8327 -902.3829 0.0000 4078.7377 4448.3878 17089.2685 304.6863 12640.8807 17129.6024 304.0395 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 2871.1207 3112.7266 3179.3404 286.4599 -35.7564 -894.9759 0.0000 4074.7901 4456.7376 17050.4431 305.2583 12593.7055 17090.0937 303.4287 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 2912.4016 3135.9700 3182.9784 276.8885 -37.2432 -969.2471 0.0000 4080.9489 4397.1690 16979.8662 301.1782 12582.6972 17017.3327 301.4988 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 2865.9289 3086.3930 3187.2448 277.0862 -36.7019 -907.0227 0.0000 4080.1013 4425.0141 16978.0437 303.0854 12553.0295 17019.4319 300.3655 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: 1546.33, 0.0143828/step Wall: 1555.84, 0.0144727/step, 0.381919 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107000 2880.7013 3088.6022 3188.8104 292.2322 -35.8793 -971.2201 0.0000 4088.2211 4386.0004 16917.4682 300.4132 12531.4678 16957.8692 299.8760 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 2840.1485 3111.7366 3185.0251 283.6565 -36.5511 -912.7797 0.0000 4080.9657 4389.1985 16941.4002 300.6323 12552.2017 16986.4025 299.5110 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 2823.4968 3228.7681 3172.8681 279.1355 -37.0298 -878.5026 0.0000 4079.1176 4302.5474 16970.4011 294.6972 12667.8537 17004.7725 300.5671 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 2884.6644 3087.4880 3161.4237 297.7180 -35.3795 -912.0301 0.0000 4083.6021 4376.3100 16943.7965 299.7495 12567.4865 16981.4296 300.3746 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 2815.3921 3131.5618 3174.3938 300.4432 -35.4186 -885.1704 0.0000 4095.6305 4332.2501 16929.0824 296.7316 12596.8323 16971.7543 298.8164 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 2856.1816 3168.5306 3164.8364 285.0167 -37.5046 -944.5503 0.0000 4090.2030 4286.5551 16869.2684 293.6018 12582.7133 16912.1836 298.5172 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 2885.7413 3101.0346 3195.6853 282.9487 -37.7022 -976.2008 0.0000 4087.2199 4379.7060 16918.4329 299.9821 12538.7269 16955.1936 297.0929 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 2821.8191 3078.2824 3176.4811 316.7735 -37.7369 -932.3109 0.0000 4079.5707 4412.2306 16915.1097 302.2098 12502.8790 16953.5136 298.1515 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 2854.8903 3112.0325 3185.5367 279.9442 -37.5898 -945.9033 0.0000 4079.5797 4385.0610 16913.5511 300.3489 12528.4901 16953.1735 297.3043 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 2920.9957 3113.6435 3199.3641 294.2574 -38.4564 -988.6109 0.0000 4081.0626 4365.0756 16947.3316 298.9800 12582.2560 16988.4699 300.6019 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: 1562.66, 0.0163265/step Wall: 1572.27, 0.016432/step, 0.429059 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 2864.0989 3079.7373 3167.5623 291.4172 -37.7890 -865.2264 0.0000 4071.1891 4399.0092 16969.9985 301.3042 12570.9893 17002.1504 300.4561 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 2821.4461 3156.1088 3219.1126 286.8891 -38.0688 -882.1199 0.0000 4066.0926 4439.0446 17068.5053 304.0464 12629.4606 17107.3836 301.1219 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 2790.6065 3105.2696 3223.4351 296.8596 -37.5813 -904.2306 0.0000 4073.5085 4456.3127 17004.1801 305.2292 12547.8674 17046.5465 303.0154 LDB: ============= START OF LOAD BALANCING ============== 1577.68 LDB: ============== END OF LOAD BALANCING =============== 1577.68 LDB: =============== DONE WITH MIGRATION ================ 1577.68 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 2843.3665 3130.5645 3235.2443 283.9702 -39.9469 -928.0692 0.0000 4073.4508 4307.9758 16906.5561 295.0690 12598.5803 16950.3662 299.8127 LDB: ============= START OF LOAD BALANCING ============== 1579.51 LDB: ============== END OF LOAD BALANCING =============== 1579.51 LDB: =============== DONE WITH MIGRATION ================ 1579.51 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 2857.2576 3119.3822 3224.6361 285.3995 -39.9868 -941.2661 0.0000 4076.3994 4378.2966 16960.1185 299.8855 12581.8218 16998.5438 298.8172 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 2862.1386 3144.0184 3188.4103 311.0510 -39.3572 -883.8112 0.0000 4077.4161 4284.8862 16944.7521 293.4875 12659.8659 16981.6916 300.0144 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 2867.8661 3130.9285 3165.5075 298.4160 -37.9307 -878.5105 0.0000 4078.6701 4338.0781 16963.0252 297.1308 12624.9470 17003.3110 297.9125 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 2910.6954 3140.5983 3220.3480 282.2072 -39.6177 -980.6554 0.0000 4076.5924 4316.5241 16926.6923 295.6545 12610.1682 16970.1898 299.4005 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 2878.2827 3119.9717 3222.6989 281.4285 -39.0844 -947.3031 0.0000 4083.6834 4288.2016 16887.8791 293.7146 12599.6775 16921.3908 297.8033 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 2852.1030 3142.1592 3217.2824 291.1908 -39.6921 -936.4423 0.0000 4091.0977 4279.8127 16897.5114 293.1400 12617.6988 16934.0723 296.6866 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: 1579.77, 0.0171091/step Wall: 1589.5, 0.0172256/step, 0.444995 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109000 2774.0334 3229.2186 3209.5633 271.4344 -38.3918 -895.9533 0.0000 4090.9456 4272.6000 16913.4502 292.6460 12640.8502 16947.8215 298.1420 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 2801.1190 3194.7509 3195.5678 296.0240 -38.9552 -928.8391 0.0000 4093.8930 4307.4633 16921.0237 295.0339 12613.5604 16962.7945 298.1543 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 2765.3348 3197.5702 3167.5383 281.1886 -37.3888 -864.7729 0.0000 4095.3946 4351.9280 16956.7927 298.0795 12604.8648 16994.1290 299.0252 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 2830.5635 3184.1860 3195.7561 279.2921 -36.2716 -921.2969 0.0000 4103.8130 4319.7247 16955.7668 295.8737 12636.0421 16994.8798 300.1392 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 2785.7674 3173.3313 3153.4369 298.5929 -36.7021 -899.5404 0.0000 4087.4245 4330.6744 16892.9850 296.6237 12562.3106 16931.1423 296.4484 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 2805.8476 3064.2169 3152.8541 282.8986 -36.5879 -886.4436 0.0000 4080.0499 4401.8790 16864.7147 301.5008 12462.8357 16909.1932 296.6325 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 2841.1153 3142.0493 3228.2575 273.3557 -36.5101 -900.4245 0.0000 4080.2708 4300.8870 16929.0010 294.5835 12628.1140 16966.9043 298.3135 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 2899.6165 3152.7303 3197.0646 277.1448 -35.7350 -958.5205 0.0000 4083.5550 4354.1297 16969.9855 298.2303 12615.8559 17010.7475 299.4504 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 2781.5780 3074.8514 3208.4138 297.3931 -36.2640 -887.8219 0.0000 4086.7484 4384.8694 16909.7680 300.3357 12524.8987 16943.3303 300.6484 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 2835.2510 3143.6006 3167.4035 304.7143 -35.5591 -922.4060 0.0000 4087.2250 4362.7099 16942.9392 298.8180 12580.2294 16981.5395 298.4580 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: 1596.07, 0.0163018/step Wall: 1605.9, 0.0164044/step, 0.419224 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110000 2826.5142 3074.7265 3206.2255 287.6936 -37.1055 -994.8863 0.0000 4085.5667 4447.1526 16895.8872 304.6017 12448.7346 16944.2880 299.6781 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 2865.2224 3147.3299 3175.1409 272.8717 -36.9557 -949.6967 0.0000 4098.1183 4348.9053 16920.9360 297.8724 12572.0307 16955.4359 298.2888 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 2759.5560 3110.5882 3196.0533 293.8060 -36.9723 -873.9354 0.0000 4100.7357 4393.1629 16942.9944 300.9038 12549.8315 16983.0788 298.6586 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 2835.5426 3211.6256 3185.3894 279.4626 -37.7307 -938.4578 0.0000 4099.2861 4288.8608 16923.9787 293.7598 12635.1179 16968.3455 298.6709 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 2852.7696 3100.1550 3165.4625 297.5087 -37.2160 -947.1603 0.0000 4097.3725 4353.3378 16882.2299 298.1760 12528.8920 16919.7369 298.1975 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 2868.5849 3101.8970 3172.8521 275.9905 -37.1718 -901.0469 0.0000 4091.2273 4385.5911 16957.9242 300.3852 12572.3332 16993.9345 297.5434 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 2853.2250 3091.5509 3144.4505 288.8705 -37.4545 -920.7132 0.0000 4089.9545 4415.8052 16925.6888 302.4546 12509.8836 16961.0234 300.8573 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 2861.0852 3124.9396 3149.6727 298.6702 -37.2727 -955.8633 0.0000 4088.1356 4363.9179 16893.2852 298.9007 12529.3674 16931.9163 297.0704 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 2841.2921 3135.7045 3140.2037 290.5423 -36.9277 -904.4917 0.0000 4078.7179 4341.6492 16886.6903 297.3754 12545.0411 16922.5922 297.2414 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 2860.8357 3103.2968 3195.2162 282.6976 -36.5249 -897.8972 0.0000 4066.2834 4261.1706 16835.0782 291.8632 12573.9076 16878.0139 296.2406 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: 1611.52, 0.0154495/step Wall: 1621.45, 0.0155453/step, 0.392952 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111000 2744.9092 3177.9832 3174.4368 287.9289 -36.2895 -914.7678 0.0000 4069.6595 4368.4246 16872.2850 299.2094 12503.8604 16907.0344 297.2152 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 2881.8468 3139.5366 3176.0758 284.4486 -36.1594 -890.2690 0.0000 4065.8606 4305.5929 16926.9330 294.9058 12621.3400 16968.8156 298.0039 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 2901.8861 3094.0884 3184.8206 290.1574 -35.1973 -909.3695 0.0000 4069.2987 4319.5106 16915.1950 295.8591 12595.6844 16951.6842 297.8193 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 2828.1302 3094.3646 3177.3972 290.3632 -34.9656 -945.0489 0.0000 4071.5232 4409.8439 16891.6078 302.0463 12481.7639 16934.7466 298.1099 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 2843.9847 3074.2128 3201.3150 287.1276 -35.4895 -893.7284 0.0000 4064.8599 4389.8931 16932.1751 300.6798 12542.2820 16973.0864 299.4502 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 2822.9031 3136.5382 3177.0802 276.3605 -36.0686 -886.5974 0.0000 4068.0755 4378.4278 16936.7193 299.8945 12558.2915 16978.3199 299.2900 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 2784.6737 3105.1256 3177.8833 297.8255 -34.6621 -860.3196 0.0000 4077.0005 4418.1724 16965.6994 302.6168 12547.5270 17006.0210 300.0243 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 2856.0369 3104.7034 3179.3792 286.8463 -35.6775 -911.1934 0.0000 4087.8807 4383.9655 16951.9412 300.2738 12567.9757 16995.1438 300.7965 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 2862.9737 3088.5649 3194.8667 292.7607 -34.1758 -944.2993 0.0000 4091.4964 4409.8632 16962.0504 302.0477 12552.1872 17006.0607 301.2223 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 2821.2483 3095.0819 3182.0829 290.6478 -35.5043 -928.9860 0.0000 4089.4706 4445.5681 16959.6092 304.4932 12514.0411 17004.6851 301.6039 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: 1625.69, 0.0141682/step Wall: 1635.7, 0.0142547/step, 0.356369 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112000 2827.6187 3106.6961 3180.9302 281.9383 -34.8188 -925.4728 0.0000 4095.0252 4413.3280 16945.2448 302.2850 12531.9168 16985.7982 299.2365 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 2855.7398 3101.2467 3186.6786 284.4053 -34.8484 -930.0288 0.0000 4096.2591 4382.4986 16941.9509 300.1734 12559.4523 16983.1659 301.3296 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 2821.0843 3125.6436 3177.7877 277.6563 -35.1611 -892.6771 0.0000 4094.9164 4281.7019 16850.9520 293.2694 12569.2500 16888.4909 297.0508 LDB: ============= START OF LOAD BALANCING ============== 1640.02 LDB: ============== END OF LOAD BALANCING =============== 1640.02 LDB: =============== DONE WITH MIGRATION ================ 1640.02 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 2853.8546 3133.3361 3186.7374 273.2019 -35.6402 -951.3853 0.0000 4106.9598 4286.1089 16853.1732 293.5713 12567.0643 16892.6671 297.7397 LDB: ============= START OF LOAD BALANCING ============== 1641.52 LDB: ============== END OF LOAD BALANCING =============== 1641.52 LDB: =============== DONE WITH MIGRATION ================ 1641.52 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 2878.8512 3094.4712 3158.4049 272.8888 -34.8537 -927.9622 0.0000 4109.7277 4335.0995 16886.6274 296.9268 12551.5279 16924.0879 296.3419 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 2826.2228 3100.0871 3157.6602 287.4254 -34.3527 -928.7905 0.0000 4097.7911 4342.1504 16848.1939 297.4098 12506.0435 16895.2356 297.0101 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 2878.0039 3068.1886 3148.5360 278.5171 -34.0202 -940.7499 0.0000 4095.9545 4384.9777 16879.4076 300.3432 12494.4299 16919.8685 295.2647 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 2767.3110 3146.1201 3183.6180 285.4234 -33.9528 -939.9750 0.0000 4096.6330 4370.0522 16875.2298 299.3209 12505.1776 16914.7817 296.0035 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 2869.9179 3092.9917 3189.6532 273.0493 -34.7591 -914.6294 0.0000 4102.1724 4351.5823 16929.9783 298.0558 12578.3959 16970.2841 299.4679 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 2862.0573 3100.7116 3168.8634 301.0986 -35.1380 -973.6241 0.0000 4101.8400 4301.0574 16826.8663 294.5951 12525.8089 16867.2815 296.4163 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: 1640.15, 0.0144614/step Wall: 1650.26, 0.0145523/step, 0.359766 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113000 2846.7788 3071.3134 3174.1490 279.3056 -35.7161 -934.4513 0.0000 4096.5578 4355.3855 16853.3227 298.3163 12497.9372 16890.8186 296.0273 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 2842.1766 3091.1171 3183.1197 285.5308 -34.3724 -913.6813 0.0000 4102.0597 4389.3936 16945.3439 300.6456 12555.9503 16979.8066 297.0838 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 2841.7488 3071.2195 3171.0712 298.7310 -33.9415 -926.9978 0.0000 4105.6698 4400.9426 16928.4436 301.4366 12527.5010 16967.3139 299.9197 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 2839.6973 3131.3232 3245.0058 283.2000 -35.5123 -935.1072 0.0000 4104.1177 4326.5437 16959.2682 296.3408 12632.7245 17002.2415 299.1302 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 2842.7896 3138.7973 3180.8550 260.3003 -35.2719 -912.5843 0.0000 4089.9164 4371.9659 16936.7684 299.4519 12564.8025 16976.8217 298.6353 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 2888.1972 3098.0107 3174.0715 317.7410 -34.3291 -956.3701 0.0000 4087.1770 4352.8501 16927.3483 298.1426 12574.4982 16968.7275 299.3844 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 2867.6250 3080.8467 3169.2685 287.8923 -35.1749 -965.6423 0.0000 4086.7546 4341.3565 16832.9263 297.3554 12491.5699 16875.0240 297.0363 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 2831.9360 3124.9666 3166.4116 287.8370 -35.8428 -922.7458 0.0000 4087.6164 4251.4871 16791.6662 291.1999 12540.1790 16827.4037 293.9840 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 2779.3787 3099.7208 3190.9172 280.1109 -36.4730 -908.1145 0.0000 4086.0255 4367.3721 16858.9378 299.1373 12491.5658 16897.1360 295.4911 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 2884.6385 3162.8921 3190.9946 283.7576 -35.0847 -888.7976 0.0000 4080.9735 4281.9242 16961.2980 293.2846 12679.3739 16997.7374 298.1092 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: 1654.64, 0.0144943/step Wall: 1664.84, 0.0145852/step, 0.356528 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 2891.0616 3102.3493 3210.3533 291.4992 -34.6440 -970.3210 0.0000 4086.1901 4341.7572 16918.2456 297.3828 12576.4884 16958.9443 298.4692 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 2874.0231 3069.6228 3192.2300 282.5209 -34.0808 -920.2623 0.0000 4086.3541 4310.8145 16861.2222 295.2634 12550.4077 16899.5715 297.6719 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 2870.7363 3202.1620 3184.2090 277.8857 -33.6178 -983.8708 0.0000 4091.6891 4250.7418 16859.9352 291.1488 12609.1934 16904.0464 295.0768 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 2874.0202 3084.4425 3147.2192 287.6494 -34.0307 -979.6494 0.0000 4092.5541 4327.9703 16800.1755 296.4385 12472.2053 16837.2655 295.3132 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 2875.3821 3089.1081 3203.4123 291.7915 -35.8085 -936.0022 0.0000 4081.8585 4297.1191 16866.8608 294.3254 12569.7418 16900.5276 294.3261 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 2833.9554 3061.6445 3141.2905 286.3495 -34.9820 -900.6755 0.0000 4080.3435 4393.4829 16861.4089 300.9257 12467.9260 16908.1457 296.4447 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 2831.9129 3131.3120 3186.0069 295.2327 -35.6821 -922.5534 0.0000 4078.1266 4302.6443 16867.0000 294.7038 12564.3557 16909.3743 297.1069 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 2821.5053 3096.4478 3209.2158 291.2868 -36.9627 -945.8632 0.0000 4086.1839 4384.7186 16906.5324 300.3254 12521.8138 16947.4543 297.2604 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 2813.0308 3092.7839 3192.6123 291.9534 -37.2687 -912.3499 0.0000 4092.5611 4385.3498 16918.6727 300.3686 12533.3229 16960.6431 297.6381 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 2821.0550 3081.5770 3165.5314 292.6000 -37.6670 -899.0228 0.0000 4100.2349 4395.6108 16919.9193 301.0715 12524.3085 16957.7528 298.1684 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: 1669.08, 0.0144327/step Wall: 1679.36, 0.014517/step, 0.350826 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115000 2830.0087 3157.3234 3170.0378 292.7143 -37.5643 -969.0849 0.0000 4096.9745 4411.7770 16952.1865 302.1787 12540.4095 16995.0152 298.6890 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 2837.2761 3157.8715 3174.7648 269.8186 -36.8469 -917.8223 0.0000 4091.3833 4376.8267 16953.2719 299.7849 12576.4452 16995.0819 299.6909 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 2800.4396 3190.2085 3208.8953 299.8541 -36.8136 -940.7195 0.0000 4083.5769 4378.5642 16984.0055 299.9039 12605.4413 17023.5858 300.1720 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 2832.5371 3118.2845 3215.2676 295.9418 -36.0124 -891.8184 0.0000 4077.7623 4373.0593 16985.0217 299.5268 12611.9624 17027.5248 300.0451 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 2908.8957 3141.8086 3204.1588 276.6066 -35.5911 -959.5043 0.0000 4077.2105 4323.6430 16937.2279 296.1421 12613.5849 16976.1984 298.6536 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 2848.1008 3126.1023 3183.3018 291.1836 -36.2917 -933.6203 0.0000 4081.2179 4280.9523 16840.9468 293.2181 12559.9945 16881.9732 297.9465 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 2862.0028 3115.8575 3173.9022 284.8948 -36.7325 -934.2236 0.0000 4079.6390 4269.1864 16814.5265 292.4122 12545.3401 16847.2548 295.6869 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 2777.5370 3064.8186 3193.0968 286.6843 -35.8049 -887.2498 0.0000 4075.3917 4313.5809 16788.0546 295.4529 12474.4737 16828.0248 292.9460 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 2758.7494 3082.8291 3175.8989 266.1532 -33.7482 -905.5723 0.0000 4069.0183 4320.7440 16734.0721 295.9436 12413.3282 16770.4887 292.6897 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 2802.0831 3075.6727 3168.9793 293.0745 -35.4739 -921.1905 0.0000 4068.6154 4286.7781 16738.5388 293.6171 12451.7607 16777.5559 293.1534 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: 1683.17, 0.0140965/step Wall: 1693.54, 0.0141827/step, 0.338808 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116000 2832.0511 3055.5920 3185.0693 294.0653 -35.8486 -942.9596 0.0000 4066.5063 4212.2445 16666.7204 288.5120 12454.4759 16708.0448 292.9749 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 2830.6596 3140.6713 3164.9334 287.8630 -36.0755 -909.0088 0.0000 4078.1869 4169.6519 16726.8816 285.5947 12557.2297 16763.6711 290.3300 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 2837.5546 3074.4056 3190.9512 266.3234 -35.3609 -945.8339 0.0000 4082.7084 4273.8135 16744.5618 292.7291 12470.7482 16783.3058 292.4952 LDB: ============= START OF LOAD BALANCING ============== 1697.96 LDB: ============== END OF LOAD BALANCING =============== 1697.96 LDB: =============== DONE WITH MIGRATION ================ 1697.96 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 2795.2524 3018.4200 3159.6696 273.4473 -35.3628 -954.7301 0.0000 4091.3008 4382.6835 16730.6808 300.1860 12347.9973 16769.8455 294.0805 LDB: ============= START OF LOAD BALANCING ============== 1699.4 LDB: ============== END OF LOAD BALANCING =============== 1699.4 LDB: =============== DONE WITH MIGRATION ================ 1699.4 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 2860.5487 3054.5063 3176.8384 283.8792 -35.4364 -947.0233 0.0000 4103.9839 4278.8052 16776.1018 293.0710 12497.2967 16813.5467 292.8620 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 2804.6149 3045.9793 3164.7935 291.8827 -35.5604 -913.9490 0.0000 4101.8942 4328.6834 16788.3385 296.4873 12459.6552 16826.7380 293.0001 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 2841.8035 3166.6666 3167.9388 285.9844 -35.5749 -966.6160 0.0000 4105.7671 4322.8852 16888.8547 296.0902 12565.9695 16931.0401 295.6592 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 2858.8211 3067.6785 3195.0477 278.9389 -35.2364 -886.6385 0.0000 4096.9654 4402.5416 16978.1182 301.5462 12575.5766 17018.0510 297.7151 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 2862.4696 3103.8108 3210.9531 280.7886 -34.4177 -948.5561 0.0000 4097.1993 4420.1511 16992.3987 302.7523 12572.2476 17024.0364 301.2060 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 2833.9496 3124.7473 3207.0152 281.4539 -34.6242 -898.9593 0.0000 4080.1225 4337.5878 16931.2927 297.0972 12593.7049 16966.2777 301.4136 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: 1697.41, 0.0142327/step Wall: 1707.86, 0.0143211/step, 0.338137 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117000 2903.9227 3089.4394 3194.4041 272.1504 -35.7912 -976.4051 0.0000 4073.8367 4385.3225 16906.8793 300.3668 12521.5568 16948.7902 298.6690 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 2925.4965 3133.7691 3231.4710 292.9581 -36.7696 -962.5171 0.0000 4074.1339 4350.5737 17009.1156 297.9867 12658.5418 17045.8885 301.5915 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 2847.2992 3084.2183 3209.7920 279.0794 -38.2149 -937.7629 0.0000 4091.9893 4379.2823 16915.6826 299.9531 12536.4004 16960.5097 300.3671 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 2818.2012 3144.4926 3193.1591 295.3236 -38.2730 -933.2341 0.0000 4094.7259 4358.9702 16933.3654 298.5618 12574.3952 16973.3923 298.3682 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 2879.5684 3170.2350 3185.9786 288.6417 -37.1829 -980.2282 0.0000 4091.5649 4321.9379 16920.5154 296.0253 12598.5774 16954.9170 299.4665 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 2866.9544 3170.6758 3165.9020 281.3284 -36.7191 -925.9860 0.0000 4078.3280 4323.1347 16923.6182 296.1073 12600.4835 16961.4144 297.7010 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 2862.2285 3094.4840 3108.5247 289.1951 -36.8170 -913.4888 0.0000 4066.7694 4410.6368 16881.5327 302.1006 12470.8959 16920.5625 299.6878 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 2832.7121 3173.1672 3174.8627 275.3672 -36.5987 -927.3378 0.0000 4074.6283 4271.5404 16838.3413 292.5734 12566.8009 16878.1944 297.0205 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 2815.7853 3168.2496 3166.6483 283.6937 -37.0715 -962.9661 0.0000 4080.6563 4390.9769 16905.9726 300.7541 12514.9956 16948.0353 296.8988 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 2821.5776 3136.0574 3177.9398 290.5646 -39.0787 -922.1566 0.0000 4089.3122 4458.6827 17012.8988 305.3915 12554.2162 17053.5716 299.5282 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: 1711.68, 0.0142757/step Wall: 1722.23, 0.0143644/step, 0.335169 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118000 2898.2165 3092.2886 3185.5481 295.6110 -37.1508 -934.3777 0.0000 4090.5932 4336.3091 16927.0382 297.0097 12590.7291 16966.0102 300.1028 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 2802.2551 3165.4631 3164.7329 279.9342 -37.5539 -935.4217 0.0000 4099.9470 4365.1933 16904.5501 298.9880 12539.3568 16940.2959 298.8293 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 2970.7664 3119.1679 3179.4951 290.7746 -36.8445 -1036.1019 0.0000 4093.4879 4410.7707 16991.5162 302.1098 12580.7455 17041.1428 298.9230 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 2852.3747 3123.1802 3166.8422 295.3066 -37.9686 -939.9635 0.0000 4082.9192 4350.7816 16893.4724 298.0009 12542.6908 16933.6626 299.4849 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 2874.7355 3088.9460 3211.2876 301.7120 -37.4239 -929.9006 0.0000 4080.4806 4357.9424 16947.7797 298.4914 12589.8373 16989.7266 298.3293 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 2876.2259 3162.6281 3181.2902 271.6676 -38.8321 -900.1017 0.0000 4072.7843 4311.9842 16937.6466 295.3436 12625.6624 16974.7650 299.4872 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 2862.0665 3106.3938 3183.6749 285.5037 -36.3357 -889.3899 0.0000 4064.0752 4360.2439 16936.2325 298.6490 12575.9886 16972.3398 300.0046 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 2829.8871 3056.8967 3190.1514 288.3996 -38.2871 -876.2819 0.0000 4064.4072 4423.3267 16938.4996 302.9698 12515.1729 16973.2205 299.1037 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 2822.8203 3107.3165 3222.6999 284.5462 -37.4785 -891.5442 0.0000 4070.1518 4389.9392 16968.4512 300.6830 12578.5120 17005.8368 300.0548 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 2895.0164 3205.2179 3193.5296 287.7976 -35.2622 -997.1336 0.0000 4080.4283 4360.6394 16990.2335 298.6761 12629.5941 17038.8252 300.4480 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: 1725.9, 0.0142158/step Wall: 1736.53, 0.0143024/step, 0.32975 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119000 2863.1917 3130.1724 3169.5587 298.3175 -36.0488 -923.5484 0.0000 4088.3081 4390.1964 16980.1476 300.7006 12589.9512 17022.7460 300.4128 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 2889.4357 3185.1630 3184.6202 278.8972 -35.8820 -989.4408 0.0000 4097.8932 4371.2695 16981.9559 299.4042 12610.6864 17017.6255 301.5479 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 2839.2221 3110.0633 3177.9754 279.5333 -35.6091 -923.8509 0.0000 4093.2110 4379.2298 16919.7749 299.9495 12540.5451 16960.7595 300.1538 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 2826.5182 3205.7216 3204.6590 272.6692 -35.5175 -867.7887 0.0000 4085.9237 4281.9037 16974.0891 293.2832 12692.1854 17009.2965 299.0746 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 2841.2240 3116.1352 3213.7943 292.9161 -35.4383 -928.8914 0.0000 4080.3376 4351.9158 16931.9934 298.0786 12580.0776 16970.0641 300.0282 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 2887.3350 3154.2068 3181.0860 267.9298 -35.6234 -959.0726 0.0000 4081.8728 4415.9479 16993.6823 302.4644 12577.7344 17037.4572 301.1262 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 2837.7897 3097.3052 3193.4005 301.3619 -35.5008 -915.5800 0.0000 4078.2173 4437.5333 16994.5271 303.9429 12556.9938 17047.7170 302.2890 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 2863.9927 3174.5274 3209.8304 295.6789 -37.0347 -934.6518 0.0000 4075.3504 4353.7699 17001.4633 298.2056 12647.6934 17039.3542 301.2494 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 2793.8207 3151.3667 3169.1459 305.6857 -35.2194 -945.2010 0.0000 4068.2102 4498.8114 17006.6204 308.1400 12507.8090 17052.4641 303.1179 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 2879.1623 3105.6424 3154.3013 286.9773 -36.2692 -894.5326 0.0000 4066.7998 4385.3368 16947.4183 300.3678 12562.0814 16990.7546 302.5343 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: 1740.32, 0.0144201/step Wall: 1751.04, 0.014511/step, 0.330529 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 2848.6789 3181.6313 3183.8976 297.8094 -37.6413 -953.8745 0.0000 4077.2350 4432.2664 17030.0029 303.5821 12597.7365 17069.2410 301.2838 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 2829.2895 3153.7042 3191.7924 297.6696 -35.9233 -916.8466 0.0000 4077.3400 4468.1515 17065.1774 306.0400 12597.0258 17104.8199 302.7603 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 2801.7428 3159.4615 3190.8019 287.0878 -33.9364 -890.8634 0.0000 4075.1086 4504.8260 17094.2288 308.5520 12589.4028 17130.0733 304.5615 LDB: ============= START OF LOAD BALANCING ============== 1755.4 LDB: ============== END OF LOAD BALANCING =============== 1755.4 LDB: =============== DONE WITH MIGRATION ================ 1755.4 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 2819.1039 3173.4913 3187.0966 290.3033 -35.3532 -877.1031 0.0000 4070.1406 4497.5015 17125.1810 308.0503 12627.6795 17166.6544 306.3548 LDB: ============= START OF LOAD BALANCING ============== 1756.83 LDB: ============== END OF LOAD BALANCING =============== 1756.83 LDB: =============== DONE WITH MIGRATION ================ 1756.83 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 2865.1196 3173.6725 3193.6640 301.9913 -36.5663 -912.3822 0.0000 4063.9294 4463.2947 17112.7229 305.7074 12649.4283 17152.0173 305.2170 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 2857.4070 3142.8064 3183.2451 299.4628 -35.5507 -882.6867 0.0000 4064.4387 4433.0640 17062.1866 303.6368 12629.1226 17100.6123 304.6195 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 2913.4028 3179.1192 3194.3576 295.5798 -36.3011 -843.4299 0.0000 4060.0691 4399.8424 17162.6399 301.3613 12762.7976 17201.1674 305.8478 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 2918.1826 3140.4173 3194.0567 299.9445 -35.6736 -881.3163 0.0000 4068.6537 4525.3056 17229.5705 309.9547 12704.2649 17268.9064 306.9181 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 2915.1217 3231.1047 3189.2764 279.1691 -36.4248 -896.2980 0.0000 4072.7342 4445.1690 17199.8523 304.4659 12754.6833 17241.7465 309.4082 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 2863.9725 3187.8436 3227.1535 288.7526 -37.7751 -866.1667 0.0000 4075.9534 4422.9173 17162.6511 302.9418 12739.7338 17195.6497 306.9257 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: 1754.52, 0.0142071/step Wall: 1765.34, 0.0142957/step, 0.321654 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121000 2891.0421 3113.5600 3207.3078 284.2273 -36.1444 -902.0738 0.0000 4083.3495 4401.9989 17043.2675 301.5090 12641.2686 17088.0416 303.1980 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 2870.0339 3130.6232 3162.2693 295.3199 -36.7725 -896.0647 0.0000 4082.9077 4407.5480 17015.8648 301.8891 12608.3168 17052.7909 302.5255 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 2919.0920 3115.9747 3187.0097 312.9997 -36.6854 -918.6395 0.0000 4081.9126 4348.1090 17009.7729 297.8179 12661.6639 17049.4812 303.0578 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 2811.1669 3037.2227 3201.3184 304.6919 -37.7783 -922.8197 0.0000 4074.0395 4519.6740 16987.5155 309.5690 12467.8415 17024.4474 301.2028 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 2863.0057 3096.3128 3207.1470 294.6299 -35.7346 -904.8978 0.0000 4078.3710 4347.8968 16946.7307 297.8033 12598.8339 16988.7226 299.4074 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 2836.1960 3139.6910 3152.4408 290.4989 -37.8293 -948.3612 0.0000 4084.6246 4396.8726 16914.1335 301.1579 12517.2609 16955.3987 299.3229 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 2832.7214 3193.0231 3164.0124 295.9314 -35.6445 -927.6591 0.0000 4082.7289 4338.1718 16943.2853 297.1372 12605.1135 16984.5075 298.4928 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 2870.3245 3180.4273 3185.6561 269.6111 -35.5163 -936.6354 0.0000 4079.9456 4354.4857 16968.2986 298.2546 12613.8129 17004.8296 300.2708 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 2849.2558 3162.9144 3195.0625 286.5235 -34.9657 -923.5845 0.0000 4090.3313 4294.3726 16919.9100 294.1373 12625.5374 16957.6090 301.0797 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 2884.5340 3147.2072 3141.7984 280.8426 -34.7181 -939.3692 0.0000 4094.7188 4363.9157 16938.9294 298.9005 12575.0137 16973.7133 298.9221 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: 1768.78, 0.0142573/step Wall: 1779.68, 0.0143454/step, 0.318787 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122000 2863.6793 3151.2268 3164.8694 311.3657 -35.9409 -928.9516 0.0000 4091.8158 4296.3549 16914.4195 294.2731 12618.0646 16949.7970 299.6429 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 2835.5633 3095.6555 3175.5658 281.4413 -36.2640 -930.6108 0.0000 4077.6205 4443.9996 16942.9712 304.3858 12498.9716 16985.3583 300.4383 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 2908.9654 3151.1067 3162.3851 272.2909 -35.1126 -976.5918 0.0000 4076.6161 4353.4475 16913.1074 298.1835 12559.6598 16951.6008 300.9306 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 2875.4150 3105.0568 3171.8461 290.4631 -36.7668 -925.9242 0.0000 4080.5575 4431.7329 16992.3804 303.5456 12560.6475 17030.2654 300.5875 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 2855.7464 3159.3344 3189.1671 287.6422 -37.8534 -942.8656 0.0000 4088.6758 4420.6938 17020.5406 302.7895 12599.8468 17059.3348 301.1173 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 2829.5043 3129.0911 3165.9813 288.9620 -38.6001 -960.8291 0.0000 4086.0377 4396.4782 16896.6253 301.1309 12500.1471 16935.0575 300.0970 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 2899.9807 3065.0034 3213.5439 302.2236 -37.6966 -933.6546 0.0000 4085.4299 4376.7045 16971.5347 299.7765 12594.8302 17011.0051 299.8365 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 2838.2913 3070.3159 3204.0060 296.6320 -37.9249 -899.0031 0.0000 4090.9789 4375.8131 16939.1091 299.7154 12563.2960 16982.3021 298.9583 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 2872.3687 3064.8561 3203.5000 284.2300 -37.9643 -986.6532 0.0000 4093.2376 4398.4065 16891.9815 301.2629 12493.5750 16933.4902 298.4711 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 2754.5258 3129.4678 3213.7790 284.2884 -36.5893 -887.0632 0.0000 4101.9319 4364.8311 16925.1715 298.9632 12560.3404 16967.0276 298.4459 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: 1783.08, 0.0143002/step Wall: 1794.07, 0.014387/step, 0.315714 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123000 2791.9196 3056.7389 3218.2383 276.7321 -37.3202 -902.4231 0.0000 4102.5278 4380.0619 16886.4753 300.0064 12506.4134 16928.9359 296.7717 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 2837.5919 3085.1639 3191.8859 281.6782 -35.2533 -946.2809 0.0000 4102.5500 4343.5163 16860.8519 297.5033 12517.3356 16898.8504 297.1273 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 2859.7095 3083.1347 3199.4339 286.3949 -34.7713 -900.6616 0.0000 4098.8096 4331.7207 16923.7704 296.6954 12592.0497 16964.8150 297.5768 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 2824.3320 3118.0287 3208.6693 288.0734 -34.2807 -887.8645 0.0000 4099.1713 4389.3135 17005.4429 300.6401 12616.1294 17040.6991 299.2510 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 2855.6885 3108.1521 3207.7583 293.9091 -35.0179 -882.7153 0.0000 4104.3125 4343.2486 16995.3360 297.4850 12652.0874 17034.3979 301.9520 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 2893.3159 3156.1211 3185.5977 283.9433 -34.4474 -940.2992 0.0000 4115.0424 4351.0711 17010.3450 298.0208 12659.2738 17046.0041 300.3482 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 2871.4840 3126.0671 3180.3316 274.6961 -34.6401 -922.4898 0.0000 4105.8203 4363.7708 16965.0401 298.8906 12601.2693 17007.5719 301.6018 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 2816.8915 3112.6394 3194.1485 271.3960 -34.9080 -931.7445 0.0000 4110.5911 4360.4653 16899.4793 298.6642 12539.0140 16942.1972 299.3899 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 2835.0013 3108.3545 3159.4040 279.1203 -34.3141 -901.2670 0.0000 4107.7776 4322.0288 16876.1054 296.0316 12554.0766 16910.8808 296.3183 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 2844.7233 3101.2894 3173.2625 281.8675 -35.7179 -947.8830 0.0000 4106.3482 4314.4674 16838.3573 295.5136 12523.8899 16872.2725 297.6172 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: 1797.21, 0.0141245/step Wall: 1808.28, 0.0142119/step, 0.307925 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124000 2826.8185 3156.3488 3170.4304 279.1024 -35.9990 -932.5910 0.0000 4090.9962 4322.3580 16877.4642 296.0541 12555.1062 16916.5822 296.9494 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 2821.6910 3118.1782 3187.4702 283.2939 -34.0807 -862.7729 0.0000 4090.3650 4313.8191 16917.9638 295.4692 12604.1447 16956.1933 297.3814 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 2806.0434 3141.3807 3161.7109 274.1562 -36.7887 -932.6089 0.0000 4104.1759 4459.7564 16977.8259 305.4650 12518.0695 17021.7946 300.5545 LDB: ============= START OF LOAD BALANCING ============== 1812.71 LDB: ============== END OF LOAD BALANCING =============== 1812.71 LDB: =============== DONE WITH MIGRATION ================ 1812.71 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 2841.8053 3118.0100 3127.5768 267.7053 -37.1202 -915.8790 0.0000 4115.8707 4368.6732 16886.6421 299.2264 12517.9688 16920.9316 299.4856 LDB: ============= START OF LOAD BALANCING ============== 1814.21 LDB: ============== END OF LOAD BALANCING =============== 1814.21 LDB: =============== DONE WITH MIGRATION ================ 1814.21 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 2801.9556 3075.2245 3138.3921 273.2292 -36.4121 -894.1005 0.0000 4120.4778 4431.0208 16909.7876 303.4968 12478.7667 16943.9805 298.5956 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 2867.8639 3165.3913 3150.5187 284.1612 -36.9845 -977.6590 0.0000 4113.6219 4370.0745 16936.9880 299.3224 12566.9135 16980.4662 298.9753 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 2845.1427 3179.9857 3152.8416 326.0433 -37.1335 -951.1240 0.0000 4103.7700 4326.8953 16946.4210 296.3649 12619.5257 16992.4346 300.0561 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 2799.3300 3108.3784 3165.9276 290.5341 -36.8787 -843.8478 0.0000 4091.5041 4357.0355 16931.9833 298.4293 12574.9478 16967.4108 298.5426 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 2886.0325 3107.2741 3154.3460 283.0176 -35.7692 -927.2335 0.0000 4086.3919 4414.4177 16968.4770 302.3596 12554.0594 17007.4060 301.3571 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 2888.8594 3129.5414 3199.6584 282.8634 -37.6062 -932.0708 0.0000 4079.4391 4321.5634 16932.2479 295.9997 12610.6846 16973.5050 300.0483 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: 1811.49, 0.0142829/step Wall: 1822.65, 0.0143726/step, 0.307414 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125000 2776.1061 3153.5118 3180.6125 279.8576 -36.6059 -813.8310 0.0000 4073.8089 4322.3884 16935.8483 296.0562 12613.4599 16976.6427 299.0965 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 2853.8537 3158.4628 3167.3652 269.8743 -35.2754 -906.3838 0.0000 4081.2630 4321.9813 16911.1411 296.0283 12589.1599 16945.0762 299.1028 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 2825.6637 3124.6022 3222.6901 301.3697 -34.9762 -906.7988 0.0000 4080.2354 4248.2126 16860.9987 290.9756 12612.7861 16893.4429 297.8931 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 2801.5732 3106.0107 3180.9891 260.8824 -35.6720 -926.6566 0.0000 4080.6073 4367.9882 16835.7223 299.1795 12467.7341 16876.0466 296.4419 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 2861.6998 3158.2201 3186.0566 288.6250 -35.4146 -965.3164 0.0000 4085.7918 4341.6147 16921.2770 297.3731 12579.6623 16961.2717 298.8944 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 2891.5481 3197.3706 3180.6367 276.2974 -35.4917 -968.7650 0.0000 4086.6220 4391.0825 17019.3007 300.7613 12628.2182 17060.4779 300.4345 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 2799.7125 3099.8132 3222.6482 295.1394 -36.3801 -881.8235 0.0000 4078.5994 4384.5032 16962.2123 300.3107 12577.7091 16997.7578 300.9329 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 2850.3127 3096.8931 3191.0358 294.5896 -35.4783 -947.0714 0.0000 4081.5273 4422.6700 16954.4788 302.9248 12531.8088 16996.0932 299.6166 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 2900.7384 3126.2096 3199.9271 294.4174 -34.0460 -957.0862 0.0000 4095.8124 4312.9683 16938.9410 295.4110 12625.9726 16980.5682 298.7884 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 2875.2874 3067.2783 3195.2168 273.9477 -35.5996 -946.9411 0.0000 4100.0310 4366.1856 16895.4061 299.0560 12529.2205 16936.8752 298.6912 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: 1825.91, 0.0144188/step Wall: 1837.16, 0.0145085/step, 0.306291 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 2787.4237 3158.2844 3186.5713 285.1395 -36.1666 -860.5845 0.0000 4092.4316 4264.9957 16878.0951 292.1252 12613.0994 16915.6130 295.4451 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 2802.0257 3146.3277 3217.6793 308.2504 -35.4061 -939.7095 0.0000 4088.8939 4360.2240 16948.2855 298.6477 12588.0615 16988.1114 298.9598 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 2926.0142 3092.5261 3204.8479 276.0288 -36.4106 -924.9126 0.0000 4086.0724 4253.0373 16877.2036 291.3061 12624.1662 16916.7327 297.5925 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 2856.5727 3088.7288 3212.5379 291.3778 -35.5235 -945.3710 0.0000 4078.3192 4330.2228 16876.8647 296.5928 12546.6418 16915.4608 296.4772 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 2876.2671 3098.1653 3225.9914 294.0322 -35.2400 -987.0639 0.0000 4078.0173 4359.6903 16909.8596 298.6111 12550.1693 16949.5521 297.9631 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 2893.0840 3130.8780 3193.5556 293.3019 -35.2628 -965.8678 0.0000 4074.5950 4385.5537 16969.8375 300.3826 12584.2838 17011.5647 299.6625 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 2819.7412 3121.2828 3181.8446 303.7395 -34.8812 -931.9505 0.0000 4074.4446 4497.2447 17031.4657 308.0327 12534.2210 17067.0148 301.7586 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 2756.1553 3156.4938 3212.4713 298.6092 -36.0403 -894.5095 0.0000 4074.2708 4402.7355 16970.1861 301.5595 12567.4505 17004.7919 300.2312 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 2861.2918 3136.6805 3205.2994 296.9493 -36.0062 -1001.0704 0.0000 4074.7884 4325.7017 16863.6346 296.2831 12537.9329 16903.5041 299.7641 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 2864.8387 3172.9807 3175.8751 285.0990 -35.1031 -943.0894 0.0000 4072.1818 4246.3048 16839.0877 290.8449 12592.7829 16876.2998 296.2973 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: 1840.05, 0.0141427/step Wall: 1851.39, 0.0142304/step, 0.296467 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127000 2759.9530 3089.2572 3186.9019 285.1300 -36.0224 -890.6813 0.0000 4073.4870 4403.1845 16871.2100 301.5902 12468.0255 16908.5875 296.5870 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 2805.3516 3111.2056 3196.7314 290.2254 -34.8087 -892.5472 0.0000 4077.0566 4317.0796 16870.2943 295.6926 12553.2147 16905.0870 297.3111 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 2804.8887 3067.7851 3181.3037 285.7396 -36.6864 -933.5953 0.0000 4085.2716 4336.2838 16790.9909 297.0079 12454.7071 16837.7533 296.2755 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 2844.6388 3129.2773 3174.4749 285.0702 -35.0453 -918.8969 0.0000 4088.5388 4313.2294 16881.2873 295.4289 12568.0578 16923.3489 296.2521 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 2829.5285 3083.8409 3188.0045 300.9052 -35.3340 -945.6124 0.0000 4090.4970 4392.4054 16904.2351 300.8519 12511.8297 16940.8953 299.6346 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 2764.2594 3115.5144 3186.4414 281.2779 -34.5776 -895.3900 0.0000 4084.3751 4425.3625 16927.2630 303.1093 12501.9005 16965.9320 299.6116 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 2795.0799 3102.0149 3213.1529 294.6373 -36.5068 -918.2877 0.0000 4093.9430 4308.0936 16852.1271 295.0771 12544.0336 16891.3423 297.7004 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 2837.6677 3056.9461 3189.5482 314.9039 -35.5406 -958.1943 0.0000 4093.2574 4369.4739 16868.0624 299.2812 12498.5885 16907.5866 296.6319 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 2798.8333 3172.6732 3165.5133 310.1115 -37.8228 -960.8553 0.0000 4092.1750 4333.3504 16873.9786 296.8070 12540.6282 16911.8656 298.7385 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 2879.0047 3140.9480 3147.3850 286.3308 -38.9456 -970.2499 0.0000 4090.6428 4328.3512 16863.4670 296.4646 12535.1158 16901.8537 297.5451 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: 1854.28, 0.0142302/step Wall: 1865.71, 0.0143158/step, 0.294268 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128000 2864.1848 3141.5049 3170.9157 284.8694 -35.9745 -959.8948 0.0000 4088.9923 4337.8025 16892.4003 297.1120 12554.5978 16928.0146 297.3977 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 2869.0361 3091.9399 3141.7279 284.7110 -35.9632 -956.2444 0.0000 4088.2361 4279.2236 16762.6669 293.0997 12483.4434 16798.8903 296.0403 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 2810.9020 3104.1029 3144.9765 277.0105 -37.5229 -937.1168 0.0000 4084.9601 4311.5446 16758.8568 295.3135 12447.3122 16805.5446 293.9550 LDB: ============= START OF LOAD BALANCING ============== 1870.21 LDB: ============== END OF LOAD BALANCING =============== 1870.21 LDB: =============== DONE WITH MIGRATION ================ 1870.21 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 2834.1160 3041.9873 3175.7764 315.1074 -36.4179 -927.9688 0.0000 4082.3294 4365.3298 16850.2595 298.9974 12484.9297 16889.7035 295.1621 LDB: ============= START OF LOAD BALANCING ============== 1871.65 LDB: ============== END OF LOAD BALANCING =============== 1871.65 LDB: =============== DONE WITH MIGRATION ================ 1871.65 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 2820.1387 3100.4502 3199.5742 297.6582 -36.6715 -961.5350 0.0000 4079.9113 4360.8402 16860.3664 298.6899 12499.5262 16903.9604 297.4310 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 2873.8392 3131.5681 3201.8289 298.9902 -36.6550 -938.6690 0.0000 4066.7246 4330.3750 16928.0020 296.6032 12597.6270 16969.1012 298.3987 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 2885.7977 3097.0722 3180.7479 294.6511 -35.1749 -938.6815 0.0000 4082.2988 4373.0313 16939.7426 299.5249 12566.7113 16978.6181 301.1901 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 2892.3425 3145.4483 3186.6488 289.0758 -36.5207 -995.5878 0.0000 4093.0689 4345.3800 16919.8558 297.6310 12574.4758 16965.5026 299.6342 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 2833.1876 3200.5788 3177.1050 301.0888 -37.1531 -965.6240 0.0000 4097.6889 4311.8537 16918.7258 295.3346 12606.8720 16955.5878 298.1241 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 2862.9499 3084.1780 3184.0023 283.1945 -36.9777 -898.2492 0.0000 4092.3468 4321.8086 16893.2533 296.0165 12571.4446 16932.4680 299.3656 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: 1868.55, 0.014272/step Wall: 1880.07, 0.0143586/step, 0.291161 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129000 2826.1605 3119.6861 3181.5901 274.9390 -37.5969 -938.3834 0.0000 4081.9074 4371.5015 16879.8043 299.4201 12508.3027 16921.9769 298.4363 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 2825.9907 3111.9187 3184.1195 290.5529 -37.0071 -963.5484 0.0000 4087.1830 4440.8012 16940.0105 304.1667 12499.2093 16980.4341 298.3725 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 2818.4811 3126.3166 3182.2868 276.7693 -37.9591 -928.4160 0.0000 4097.5842 4317.0454 16852.1083 295.6902 12535.0630 16890.0058 298.4824 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 2863.4989 3168.6832 3151.1016 292.1577 -35.5009 -926.2238 0.0000 4097.9153 4317.7002 16929.3323 295.7351 12611.6320 16969.4499 298.6771 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 2853.4564 3131.7994 3176.9931 281.7130 -36.4209 -949.7181 0.0000 4105.8115 4313.6900 16877.3243 295.4604 12563.6343 16918.3159 298.4454 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 2794.5388 3087.0982 3176.6542 290.6621 -36.7215 -945.9977 0.0000 4104.7610 4373.2729 16844.2681 299.5414 12470.9952 16882.9974 298.0183 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 2807.4988 3066.9206 3186.4837 280.9168 -37.7417 -933.9446 0.0000 4105.3310 4360.8574 16836.3218 298.6911 12475.4644 16873.9192 296.4910 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 2780.0971 3138.8389 3160.8432 267.3852 -38.1081 -916.3693 0.0000 4104.7053 4327.5526 16824.9449 296.4099 12497.3923 16865.2984 295.1600 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 2841.7226 3120.4880 3148.3924 280.3808 -36.6656 -980.3364 0.0000 4098.1566 4319.3839 16791.5225 295.8504 12472.1385 16827.6115 295.6978 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 2779.5771 3150.9293 3174.0266 295.9093 -38.7655 -925.1244 0.0000 4090.8978 4262.6834 16790.1335 291.9668 12527.4501 16820.3341 295.4402 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: 1883.05, 0.0144971/step Wall: 1894.65, 0.0145834/step, 0.291667 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130000 2794.8336 3106.9109 3180.4780 302.5937 -38.4332 -977.4266 0.0000 4079.4791 4276.4070 16724.8426 292.9068 12448.4355 16765.9282 293.1395 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 2882.2580 3086.0866 3150.7273 299.3563 -38.7382 -944.9271 0.0000 4072.4087 4259.2172 16766.3888 291.7294 12507.1716 16804.8897 291.4168 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 2773.0671 3085.9363 3153.1657 285.1164 -37.8522 -960.6952 0.0000 4081.9058 4409.4547 16790.0986 302.0197 12380.6439 16834.4247 294.8175 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 2752.3631 3147.4958 3173.2948 272.7240 -38.1929 -887.0591 0.0000 4085.0125 4405.1010 16910.7392 301.7215 12505.6382 16945.2109 295.6459 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 2802.0783 3108.9844 3192.5727 283.7305 -36.0386 -904.0120 0.0000 4085.5499 4401.3764 16934.2415 301.4664 12532.8651 16974.0015 299.6533 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 2787.4361 3145.0912 3166.0462 284.8067 -36.3775 -914.8479 0.0000 4088.0902 4419.9889 16940.2338 302.7412 12520.2449 16980.2359 300.2871 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 2800.2268 3106.1040 3200.4693 296.8909 -37.0513 -934.4258 0.0000 4083.6440 4418.9076 16934.7654 302.6671 12515.8578 16974.1582 298.7572 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 2819.6839 3203.6077 3235.5341 291.8986 -36.6065 -952.2606 0.0000 4088.2097 4346.5874 16996.6543 297.7137 12650.0668 17031.2828 300.6021 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 2851.4784 3133.5702 3243.1773 265.0998 -36.1312 -997.6454 0.0000 4087.2458 4407.0820 16953.8768 301.8572 12546.7949 16998.6074 300.9376 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 2857.3208 3184.3447 3207.4270 293.2787 -36.3920 -889.4376 0.0000 4085.9801 4354.8686 17057.3903 298.2809 12702.5217 17093.9187 300.5839 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: 1897.57, 0.0145222/step Wall: 1909.25, 0.0146049/step, 0.288041 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131000 2870.8967 3199.2120 3157.1012 276.8288 -36.2269 -903.7515 0.0000 4086.3178 4441.9217 17092.2999 304.2435 12650.3782 17127.8675 304.5953 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 2809.5594 3129.4799 3201.7192 311.9112 -35.7450 -850.7491 0.0000 4086.3219 4320.5980 16973.0954 295.9336 12652.4974 17010.3157 303.6533 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 2931.5484 3155.6807 3176.2461 274.1264 -36.6752 -990.6292 0.0000 4083.7044 4369.2363 16963.2378 299.2650 12594.0016 17005.6613 300.5506 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 2830.1614 3143.7434 3162.3476 317.0116 -35.9482 -960.8911 0.0000 4079.7485 4381.2529 16917.4260 300.0880 12536.1731 16959.7578 299.3935 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 2824.7454 3210.3243 3192.6375 285.8375 -36.2776 -937.9520 0.0000 4081.4164 4343.6081 16964.3397 297.5096 12620.7316 17003.4435 300.4038 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 2838.9294 3122.7231 3166.8799 290.6351 -36.8643 -955.9381 0.0000 4080.1130 4401.1689 16907.6469 301.4521 12506.4781 16950.0069 299.9402 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 2868.0514 3092.2369 3184.8403 304.9974 -35.7793 -922.5175 0.0000 4083.7268 4328.6532 16904.2091 296.4853 12575.5560 16938.9162 299.0643 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 2786.8303 3198.0407 3170.1460 283.1307 -35.5019 -948.1531 0.0000 4083.2251 4357.2691 16894.9870 298.4453 12537.7178 16936.8141 298.0785 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 2833.7656 3154.8792 3143.6759 272.2167 -35.3114 -948.0639 0.0000 4079.9503 4353.5944 16854.7067 298.1936 12501.1124 16898.9041 297.2219 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 2840.4999 3100.7112 3148.7275 271.7427 -37.8560 -946.7685 0.0000 4083.6953 4364.2200 16824.9721 298.9214 12460.7521 16861.3819 297.5932 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: 1913.59, 0.0160208/step Wall: 1925.37, 0.0161193/step, 0.31343 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 2824.4061 3093.0316 3176.9499 310.6132 -37.8142 -925.8240 0.0000 4088.8444 4273.6767 16803.8836 292.7197 12530.2069 16843.9238 295.6571 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 2742.7793 3107.6437 3137.5839 289.2781 -36.5290 -885.5686 0.0000 4099.4001 4389.9663 16844.5539 300.6848 12454.5876 16888.8033 296.1412 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 2808.5279 3173.5249 3139.4346 285.7981 -35.9599 -948.7416 0.0000 4103.1277 4317.0023 16842.7141 295.6873 12525.7118 16881.8019 297.6859 LDB: ============= START OF LOAD BALANCING ============== 1930.27 LDB: ============== END OF LOAD BALANCING =============== 1930.27 LDB: =============== DONE WITH MIGRATION ================ 1930.27 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 2814.5987 3150.1154 3177.9178 294.8955 -34.8312 -956.9240 0.0000 4093.1886 4394.5589 16933.5198 300.9994 12538.9609 16973.4109 297.5602 LDB: ============= START OF LOAD BALANCING ============== 1931.75 LDB: ============== END OF LOAD BALANCING =============== 1931.75 LDB: =============== DONE WITH MIGRATION ================ 1931.75 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 2836.2275 3124.5593 3202.2202 296.5287 -35.6949 -960.4542 0.0000 4092.0116 4337.8753 16893.2735 297.1169 12555.3981 16933.0575 299.5373 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 2880.6192 3192.8154 3134.9824 284.9756 -38.2796 -965.0709 0.0000 4085.1196 4331.1782 16906.3399 296.6582 12575.1618 16949.2459 299.3848 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 2842.4013 3108.3900 3161.6251 276.4241 -36.6991 -967.6275 0.0000 4081.2950 4388.5006 16854.3095 300.5845 12465.8089 16901.0277 298.2774 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 2801.3518 3091.2231 3155.6658 298.2216 -35.1242 -906.0531 0.0000 4084.8520 4382.8695 16873.0065 300.1988 12490.1370 16915.7973 297.4245 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 2853.0839 3189.9573 3107.7539 265.4434 -35.5312 -910.2984 0.0000 4083.3423 4340.0293 16893.7806 297.2645 12553.7513 16931.3638 299.2954 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 2865.8519 3091.4468 3144.7080 310.1091 -34.9331 -949.4717 0.0000 4085.6270 4361.4463 16874.7843 298.7314 12513.3380 16917.7146 298.1944 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: 1928.34, 0.0147455/step Wall: 1940.21, 0.0148336/step, 0.28431 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133000 2851.1555 3236.2367 3158.7879 282.0432 -36.2913 -980.4505 0.0000 4082.2965 4268.8388 16862.6167 292.3884 12593.7779 16903.5597 297.8096 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 2845.4883 3207.2953 3194.4228 287.1869 -38.3749 -946.0292 0.0000 4075.6090 4386.2297 17011.8280 300.4289 12625.5982 17051.1493 299.7574 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 2840.9376 3202.6858 3153.0618 282.5258 -37.5133 -944.3015 0.0000 4076.4043 4395.7937 16969.5943 301.0840 12573.8006 17006.8110 302.1879 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 2805.8286 3152.0929 3195.8750 304.4781 -36.3064 -909.9503 0.0000 4059.9756 4412.8729 16984.8664 302.2538 12571.9936 17019.7813 302.1429 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 2820.1137 3207.8321 3145.9307 280.4616 -37.7756 -950.5984 0.0000 4061.0927 4457.2259 16984.2827 305.2917 12527.0568 17027.7475 302.6205 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 2861.6551 3147.4802 3172.9199 311.6479 -36.8805 -908.6544 0.0000 4058.4331 4370.5866 16977.1879 299.3575 12606.6013 17014.9449 301.5907 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 2789.6741 3227.6336 3141.8142 298.9086 -36.3011 -931.6133 0.0000 4055.8258 4431.5600 16977.5020 303.5337 12545.9420 17016.0752 301.3437 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 2839.3469 3177.2776 3153.7640 281.2018 -38.9533 -893.8185 0.0000 4059.0610 4384.8544 16962.7339 300.3347 12577.8795 16993.9967 301.5450 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 2826.0907 3102.0319 3206.2170 293.6924 -36.9765 -881.4587 0.0000 4057.3078 4329.6751 16896.5796 296.5553 12566.9046 16931.9223 299.7858 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 2832.4726 3062.6045 3174.6260 310.5169 -36.2336 -922.2822 0.0000 4063.4917 4487.9871 16973.1829 307.3986 12485.1958 17012.4476 301.5434 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: 1942.88, 0.0145399/step Wall: 1954.84, 0.0146298/step, 0.276342 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134000 2867.1590 3230.9357 3154.2421 292.6373 -38.2605 -902.0244 0.0000 4072.2676 4310.9432 16987.9000 295.2723 12676.9567 17025.1569 301.7715 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 2854.9297 3095.0443 3188.6422 296.7280 -37.6815 -916.4041 0.0000 4076.2445 4385.3963 16942.8995 300.3718 12557.5032 16983.4927 302.7468 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 2870.5683 3164.2088 3228.1746 296.4289 -37.6831 -1002.0311 0.0000 4083.6605 4329.0901 16932.4170 296.5152 12603.3269 16976.8402 298.9652 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 2808.4713 3153.6465 3183.5680 298.5467 -36.0818 -974.4816 0.0000 4091.1964 4402.4487 16927.3142 301.5398 12524.8655 16967.8404 299.6840 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 2785.4226 3163.2775 3180.6672 302.3900 -36.3768 -891.5046 0.0000 4088.5657 4335.6794 16928.1211 296.9665 12592.4417 16966.3706 300.0128 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 2817.4499 3157.9753 3172.4837 289.2744 -35.6670 -968.1717 0.0000 4080.0694 4389.9790 16903.3930 300.6857 12513.4140 16943.2193 299.4480 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 2789.4707 3195.5218 3169.2455 284.5306 -35.7955 -890.5556 0.0000 4081.5493 4344.2600 16938.2268 297.5542 12593.9668 16976.0860 297.6366 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 2838.3572 3133.4576 3174.7373 287.0845 -36.2845 -950.0783 0.0000 4089.3142 4379.6298 16916.2179 299.9769 12536.5881 16959.7525 298.7667 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 2813.3911 3097.5834 3204.1287 271.3758 -36.1593 -919.4586 0.0000 4085.6876 4341.1990 16857.7476 297.3446 12516.5486 16894.7735 298.0672 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 2854.0284 3156.9216 3170.1662 301.8355 -36.1794 -982.7473 0.0000 4076.5953 4289.0126 16829.6329 293.7702 12540.6203 16866.1736 295.5763 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: 1957.57, 0.0146932/step Wall: 1969.62, 0.0147829/step, 0.275125 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135000 2807.8825 3131.9790 3159.6423 295.4738 -37.1758 -946.7692 0.0000 4071.0358 4366.5625 16848.6308 299.0818 12482.0683 16896.9807 296.3515 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 2860.0547 3100.0376 3159.9057 288.9990 -37.3311 -951.9787 0.0000 4066.4615 4341.9670 16828.1158 297.3972 12486.1488 16861.6187 297.6680 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 2859.9145 3035.6152 3194.2376 289.8473 -36.8013 -959.1002 0.0000 4072.2179 4394.3715 16850.3025 300.9866 12455.9310 16893.0138 297.1788 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 2821.9523 3139.1534 3179.5112 273.3209 -36.8497 -951.1976 0.0000 4068.4166 4293.9087 16788.2158 294.1055 12494.3071 16830.0885 296.8718 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 2857.5106 3102.7050 3184.9119 258.0006 -36.0274 -986.1291 0.0000 4065.9045 4285.0691 16731.9452 293.5000 12446.8761 16775.9478 293.2560 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 2799.3959 3151.7568 3153.8296 282.4877 -36.9989 -928.3791 0.0000 4067.1922 4197.9476 16687.2318 287.5328 12489.2841 16727.8262 292.0208 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 2807.8364 3094.9408 3112.4257 288.1078 -38.0114 -970.7273 0.0000 4068.2533 4325.4537 16688.2791 296.2661 12362.8254 16728.5078 292.7901 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 2838.5106 3138.6979 3140.4045 298.7753 -36.3894 -974.1207 0.0000 4072.1998 4265.6289 16743.7070 292.1685 12478.0781 16786.2229 293.6025 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 2796.1365 3143.8111 3145.7213 297.9997 -36.5423 -958.7720 0.0000 4071.0416 4349.1779 16808.5736 297.8911 12459.3957 16850.0284 295.5483 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 2833.7671 3175.7740 3151.3644 288.1708 -36.2448 -944.0575 0.0000 4062.4076 4348.4755 16879.6570 297.8430 12531.1815 16918.5021 297.9857 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: 1971.79, 0.0142172/step Wall: 1983.93, 0.0143053/step, 0.262263 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136000 2857.8205 3116.3228 3199.7222 290.9588 -35.6721 -974.0366 0.0000 4054.8125 4371.5411 16881.4691 299.4228 12509.9280 16914.9864 300.7872 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 2839.6034 3065.8249 3189.8495 308.8305 -36.7980 -977.0947 0.0000 4058.7615 4369.9317 16818.9088 299.3126 12448.9771 16857.5334 297.8138 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 2868.4006 3114.4780 3203.3824 290.6383 -37.4366 -945.9763 0.0000 4056.7835 4314.2298 16864.4996 295.4974 12550.2698 16901.9648 297.0976 LDB: ============= START OF LOAD BALANCING ============== 1988.45 LDB: ============== END OF LOAD BALANCING =============== 1988.45 LDB: =============== DONE WITH MIGRATION ================ 1988.45 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 2851.3075 3117.7966 3191.1549 295.3112 -36.2616 -941.9140 0.0000 4062.0930 4272.0052 16811.4928 292.6053 12539.4876 16845.7559 296.8021 LDB: ============= START OF LOAD BALANCING ============== 1989.96 LDB: ============== END OF LOAD BALANCING =============== 1989.96 LDB: =============== DONE WITH MIGRATION ================ 1989.96 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 2861.2939 3154.8308 3151.0992 282.3724 -37.6887 -964.5165 0.0000 4059.6157 4271.1490 16778.1558 292.5466 12507.0068 16820.8613 295.2296 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 2860.3617 3078.1127 3163.6932 306.3178 -36.1859 -959.0543 0.0000 4059.2627 4242.0704 16714.5784 290.5549 12472.5081 16750.8962 293.9637 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 2853.5981 3111.7629 3179.7830 287.9850 -36.2462 -958.3584 0.0000 4061.7301 4224.3054 16724.5599 289.3381 12500.2545 16764.8442 292.4968 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 2867.3381 3100.8025 3152.9545 289.1033 -34.0319 -923.6405 0.0000 4059.0150 4203.9246 16715.4657 287.9422 12511.5410 16752.3881 293.1265 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 2809.6603 3117.5427 3171.4975 292.9701 -34.2444 -950.5432 0.0000 4063.3577 4238.1351 16708.3757 290.2854 12470.2407 16747.2114 292.4364 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 2837.8928 3061.6605 3175.3458 283.2739 -35.4704 -960.0691 0.0000 4066.9762 4307.4051 16737.0149 295.0299 12429.6098 16778.8395 293.5852 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: 1986.5, 0.0147086/step Wall: 1998.73, 0.0148026/step, 0.267269 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137000 2769.1644 3080.5610 3187.4606 302.7760 -36.9090 -902.4821 0.0000 4067.1345 4255.4862 16723.1917 291.4738 12467.7055 16758.3766 293.0556 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 2809.5960 3133.8272 3158.0309 280.7575 -37.4104 -988.2911 0.0000 4068.4281 4329.3000 16754.2381 296.5296 12424.9381 16796.0332 294.3557 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 2869.1666 3095.7343 3168.2908 278.0349 -36.8705 -982.4250 0.0000 4076.8591 4259.3105 16728.1008 291.7357 12468.7903 16775.4158 293.6849 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 2852.6521 3145.3909 3193.2577 277.9472 -37.2142 -981.5681 0.0000 4067.6717 4283.0421 16801.1793 293.3612 12518.1372 16843.9300 295.1946 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 2822.2986 3114.6418 3175.3880 286.4375 -36.3694 -953.7206 0.0000 4074.5671 4346.9960 16830.2390 297.7416 12483.2430 16864.6646 296.0513 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 2883.7284 3113.2779 3149.0062 274.4364 -34.6945 -926.2760 0.0000 4064.2081 4335.6817 16859.3684 296.9667 12523.6867 16899.9842 297.9824 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 2820.1170 3118.3403 3181.8786 261.6094 -35.7148 -942.8319 0.0000 4062.4026 4386.6628 16852.4640 300.4586 12465.8013 16891.5006 297.3798 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 2874.7272 3125.8732 3140.9992 277.9713 -37.7785 -965.0610 0.0000 4058.5473 4331.1446 16806.4233 296.6559 12475.2787 16849.1966 295.9089 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 2869.6770 3108.0728 3154.9341 288.2216 -39.6490 -938.6060 0.0000 4060.7951 4328.8141 16832.2595 296.4963 12503.4455 16875.4482 296.2541 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 2868.6015 3120.2739 3155.9382 287.1555 -39.2483 -932.3098 0.0000 4064.8193 4336.4061 16861.6364 297.0163 12525.2303 16903.0336 296.3068 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: 2000.87, 0.0143711/step Wall: 2013.19, 0.0144588/step, 0.257045 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 2865.8765 3159.0963 3164.9084 298.5865 -38.0470 -973.7441 0.0000 4069.5097 4347.3048 16893.4910 297.7628 12546.1861 16930.9166 298.0380 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 2912.6668 3050.8773 3159.5201 282.6858 -37.0250 -967.9959 0.0000 4074.5573 4376.2414 16851.5277 299.7448 12475.2863 16892.3476 297.0130 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 2773.3873 3176.2537 3165.5358 301.2210 -37.8325 -958.6805 0.0000 4077.1259 4318.0323 16815.0428 295.7578 12497.0105 16862.2351 296.6676 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 2845.9748 3054.7228 3127.5007 290.4942 -38.1230 -910.1157 0.0000 4080.0534 4320.1810 16770.6881 295.9050 12450.5072 16809.9167 294.8790 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 2810.1286 3113.4238 3164.4896 296.5936 -39.0182 -944.5813 0.0000 4073.2604 4294.3201 16768.6164 294.1337 12474.2964 16806.6909 294.4534 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 2867.6392 3075.3309 3128.0947 272.3638 -38.2247 -944.8055 0.0000 4076.3009 4291.7643 16728.4637 293.9586 12436.6994 16770.1532 293.5662 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 2844.2977 3122.8894 3148.2820 275.7090 -36.7055 -883.1250 0.0000 4073.8892 4277.3590 16822.5959 292.9720 12545.2369 16855.1633 293.7288 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 2822.6043 3182.3762 3144.7022 290.2034 -37.1040 -959.4036 0.0000 4077.0797 4338.5188 16858.9771 297.1610 12520.4583 16901.2882 296.3946 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 2852.6424 3089.2054 3171.6593 264.1906 -37.1624 -958.5027 0.0000 4070.4900 4360.9731 16813.4958 298.6990 12452.5226 16852.2331 296.0632 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 2836.2755 3071.0495 3118.7019 284.6520 -37.1236 -882.1765 0.0000 4058.3541 4393.7919 16843.5248 300.9469 12449.7329 16884.5400 295.9570 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: 2015.12, 0.0142561/step Wall: 2027.53, 0.0143428/step, 0.250999 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139000 2787.4313 3094.9522 3140.6839 285.2384 -37.6232 -936.8523 0.0000 4060.6169 4410.9181 16805.3654 302.1199 12394.4472 16855.0446 296.6477 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 2790.4759 3139.8061 3152.1387 275.3081 -38.9896 -874.1058 0.0000 4070.2874 4334.9830 16849.9037 296.9188 12514.9207 16884.8545 296.1729 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 2870.2622 3090.7175 3181.3898 277.0602 -38.4472 -940.4462 0.0000 4074.0452 4339.1552 16853.7367 297.2046 12514.5816 16892.1317 297.0069 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 2930.8635 3181.0575 3172.3400 302.9092 -38.8517 -974.6427 0.0000 4078.8705 4259.3178 16911.8642 291.7362 12652.5464 16947.5824 297.7885 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 2840.1830 3194.4917 3146.9332 286.3759 -39.5565 -956.6715 0.0000 4075.4212 4390.5492 16937.7262 300.7248 12547.1770 16977.4656 299.2712 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 2812.3030 3177.2608 3168.2313 293.8217 -37.2508 -917.7410 0.0000 4074.9897 4402.1313 16973.7459 301.5181 12571.6146 17010.7094 300.0559 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 2873.7387 3118.9410 3185.2926 277.8504 -37.6934 -851.4361 0.0000 4071.9046 4361.9457 17000.5435 298.7656 12638.5978 17038.3975 302.4886 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 2802.8678 3123.7869 3192.7212 289.3055 -38.6870 -871.3316 0.0000 4076.0408 4436.4220 17011.1256 303.8668 12574.7036 17045.8101 302.2294 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 2848.3406 3133.8464 3200.4722 303.8171 -36.6754 -929.0269 0.0000 4078.5336 4376.3688 16975.6764 299.7535 12599.3077 17019.2314 301.3796 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 2905.1209 3155.0520 3163.3041 292.9450 -38.0728 -935.4089 0.0000 4081.4297 4352.8074 16977.1772 298.1397 12624.3698 17015.9917 302.0251 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: 2029.46, 0.0143387/step Wall: 2041.96, 0.0144257/step, 0.248443 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140000 2905.2347 3076.7610 3198.5067 298.4374 -39.5082 -990.9702 0.0000 4081.6574 4401.3613 16931.4802 301.4653 12530.1189 16973.8048 301.5548 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 2817.4769 3151.5761 3174.6643 286.9422 -39.6968 -885.8408 0.0000 4084.3340 4353.7600 16943.2159 298.2049 12589.4559 16976.6857 299.1195 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 2867.0531 3108.0309 3179.5263 277.3272 -39.8290 -934.9567 0.0000 4079.6079 4414.3006 16951.0603 302.3516 12536.7598 16987.8770 299.8199 LDB: ============= START OF LOAD BALANCING ============== 2046.42 LDB: ============== END OF LOAD BALANCING =============== 2046.42 LDB: =============== DONE WITH MIGRATION ================ 2046.42 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 2827.2007 3135.7454 3183.6445 291.7296 -38.0901 -934.2938 0.0000 4087.4960 4358.2954 16911.7277 298.5156 12553.4323 16951.9992 300.8026 LDB: ============= START OF LOAD BALANCING ============== 2047.9 LDB: ============== END OF LOAD BALANCING =============== 2047.9 LDB: =============== DONE WITH MIGRATION ================ 2047.9 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 2872.2257 3128.4117 3164.2378 294.1605 -37.2274 -951.8120 0.0000 4081.9982 4327.4550 16879.4495 296.4032 12551.9945 16920.6770 299.1044 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 2836.0873 3141.2863 3176.4932 291.9668 -37.6663 -914.7677 0.0000 4080.7162 4282.0001 16856.1158 293.2898 12574.1157 16897.5482 298.0943 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 2785.7702 3149.3780 3174.6593 289.7524 -38.2646 -896.5944 0.0000 4088.4443 4304.0845 16857.2298 294.8025 12553.1453 16894.7949 297.0991 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 2810.7326 3127.0038 3168.7829 305.2542 -37.7432 -950.4027 0.0000 4089.4222 4314.2966 16827.3463 295.5019 12513.0497 16867.4771 297.3685 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 2822.5660 3166.0912 3135.2858 288.3205 -37.6224 -975.7243 0.0000 4079.7184 4350.3280 16828.9632 297.9699 12478.6352 16872.1702 297.6580 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 2860.3642 3160.6340 3184.5161 313.1396 -37.9067 -986.0384 0.0000 4073.4933 4259.3362 16827.5384 291.7375 12568.2021 16868.4453 295.9083 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: 2043.96, 0.0144937/step Wall: 2056.54, 0.0145832/step, 0.247104 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141000 2778.2491 3162.2893 3154.9928 280.2959 -36.4406 -918.5978 0.0000 4070.1849 4356.6035 16847.5771 298.3997 12490.9736 16890.0747 296.8171 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 2883.5448 3137.9811 3169.0518 291.1508 -38.4607 -964.6276 0.0000 4072.2874 4313.9223 16864.8500 295.4763 12550.9277 16904.6934 298.3053 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 2858.1439 3138.4723 3155.6515 301.1821 -37.9854 -958.7331 0.0000 4060.5521 4338.6851 16855.9685 297.1724 12517.2834 16897.0344 297.7430 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 2809.6252 3134.5843 3139.1853 287.9834 -39.0795 -899.2879 0.0000 4055.8247 4379.4705 16868.3060 299.9659 12488.8355 16908.5144 298.8931 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 2795.5140 3171.9334 3148.8401 300.7797 -38.8259 -912.7605 0.0000 4057.0940 4370.5505 16893.1252 299.3550 12522.5747 16932.3428 299.2070 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 2867.4106 3100.7641 3167.3719 295.4073 -38.5792 -939.4822 0.0000 4056.2139 4358.7044 16867.8109 298.5436 12509.1065 16904.7961 300.1524 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 2807.3502 3125.4472 3173.3496 283.9078 -37.4308 -963.8963 0.0000 4061.9345 4343.5486 16794.2107 297.5055 12450.6621 16830.1337 296.6752 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 2801.0711 3176.5411 3184.5195 285.7648 -39.4344 -915.7903 0.0000 4069.5242 4302.9783 16865.1742 294.7267 12562.1959 16903.2963 296.8774 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 2884.3334 3170.2442 3197.8618 286.5349 -38.9113 -947.9141 0.0000 4073.2918 4287.5860 16913.0269 293.6724 12625.4408 16947.8775 298.6103 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 2844.3846 3208.6969 3190.4635 288.3440 -38.1978 -938.6650 0.0000 4077.4352 4293.5439 16926.0054 294.0805 12632.4615 16962.2243 299.0708 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: 2058.31, 0.0143556/step Wall: 2070.98, 0.0144426/step, 0.240711 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142000 2869.3927 3149.1176 3174.9905 297.7785 -39.5219 -961.4347 0.0000 4080.6457 4376.0367 16947.0051 299.7308 12570.9684 16985.6971 299.5849 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 2872.3775 3171.0458 3163.7970 303.6382 -39.6443 -990.8424 0.0000 4073.7962 4354.0480 16908.2160 298.2247 12554.1681 16949.5912 298.8316 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 2911.6730 3140.6573 3163.4448 277.7041 -39.5256 -948.4682 0.0000 4071.0602 4320.3538 16896.8995 295.9168 12576.5456 16932.3669 299.7330 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 2814.3667 3110.1925 3156.5904 295.8876 -39.2851 -954.6955 0.0000 4067.8665 4370.2407 16821.1638 299.3338 12450.9232 16858.9625 297.7137 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 2845.8196 3159.6002 3185.0170 290.2353 -40.9249 -946.8739 0.0000 4064.6836 4311.5371 16869.0941 295.3129 12557.5570 16903.3029 296.9532 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 2851.0781 3185.8747 3185.6694 299.4032 -40.4477 -975.8062 0.0000 4072.5843 4243.5094 16821.8653 290.6535 12578.3559 16860.9001 296.9274 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 2777.3427 3099.2965 3145.7735 285.5181 -38.5706 -863.5978 0.0000 4067.7554 4370.2116 16843.7293 299.3318 12473.5177 16877.9465 297.8017 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 2844.0797 3152.0641 3146.9777 284.1157 -38.9444 -964.2057 0.0000 4070.0413 4367.5273 16861.6557 299.1479 12494.1284 16903.3360 297.8932 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 2791.0101 3189.6148 3167.3645 303.8024 -38.9299 -948.7881 0.0000 4076.5416 4305.9247 16846.5400 294.9285 12540.6153 16883.4019 296.7744 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 2807.2743 3202.5603 3156.4336 301.6633 -38.7011 -966.5611 0.0000 4072.2917 4325.9790 16860.9400 296.3021 12534.9611 16899.6980 296.6083 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: 2072.56, 0.0142487/step Wall: 2085.32, 0.0143378/step, 0.234981 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143000 2798.5905 3147.4432 3142.6736 295.7412 -38.5436 -862.1184 0.0000 4071.4723 4353.7993 16909.0582 298.2076 12555.2589 16941.2197 299.8317 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 2834.6073 3106.7635 3187.4286 282.2498 -38.3265 -946.2386 0.0000 4076.2606 4469.5059 16972.2505 306.1328 12502.7446 17013.0844 300.2386 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 2874.6012 3140.8184 3158.2828 312.7493 -38.8395 -968.2935 0.0000 4082.1565 4369.9143 16931.3895 299.3114 12561.4752 16971.2122 300.3255 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 2835.9881 3194.5153 3142.5861 303.4721 -40.1116 -934.6227 0.0000 4078.7713 4341.0103 16921.6088 297.3317 12580.5986 16957.2683 300.8412 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 2782.3427 3145.1415 3193.8749 278.9997 -39.1280 -870.0803 0.0000 4081.7341 4375.9112 16948.7957 299.7222 12572.8846 16983.2891 299.2420 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 2852.6560 3133.0856 3177.0180 284.3187 -38.4017 -954.4933 0.0000 4086.8842 4399.7033 16940.7709 301.3518 12541.0676 16976.8900 300.5433 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 2939.5727 3150.8651 3157.1016 263.1239 -39.3641 -998.5531 0.0000 4082.3184 4380.2667 16935.3313 300.0205 12555.0645 16978.3595 299.9929 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 2763.7724 3147.5567 3136.0139 289.7730 -40.9107 -892.1965 0.0000 4078.9099 4412.5761 16895.4948 302.2335 12482.9187 16937.9530 300.3133 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 2888.5135 3169.4295 3155.1462 275.2274 -39.1323 -949.2889 0.0000 4081.0635 4312.0433 16893.0021 295.3476 12580.9589 16928.4964 298.6740 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 2826.6648 3121.0773 3149.4445 273.1605 -39.0725 -949.4552 0.0000 4083.2118 4321.2070 16786.2381 295.9753 12465.0311 16830.8097 296.1878 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: 2086.62, 0.0140598/step Wall: 2099.47, 0.0141472/step, 0.227928 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 2803.1146 3122.0295 3172.2273 280.0410 -40.0875 -952.3397 0.0000 4081.3930 4348.3391 16814.7172 297.8336 12466.3782 16852.7275 294.9339 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 2794.6963 3151.2973 3184.1523 285.8365 -40.6196 -958.8454 0.0000 4078.4963 4340.8121 16835.8258 297.3181 12495.0137 16875.5297 295.9898 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 2855.7457 3130.7097 3158.9729 296.8121 -40.3226 -916.4439 0.0000 4080.4218 4337.4409 16903.3365 297.0872 12565.8956 16940.7097 297.4644 LDB: ============= START OF LOAD BALANCING ============== 2103.98 LDB: ============== END OF LOAD BALANCING =============== 2103.98 LDB: =============== DONE WITH MIGRATION ================ 2103.98 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 2864.3054 3065.1837 3170.3388 300.7083 -39.5660 -936.3743 0.0000 4083.4234 4354.1850 16862.2043 298.2341 12508.0193 16897.5677 298.9910 LDB: ============= START OF LOAD BALANCING ============== 2105.47 LDB: ============== END OF LOAD BALANCING =============== 2105.47 LDB: =============== DONE WITH MIGRATION ================ 2105.47 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 2814.1231 3126.7154 3160.2839 277.6677 -39.6842 -911.6304 0.0000 4086.6819 4348.2907 16862.4482 297.8303 12514.1575 16901.1744 298.4631 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 2774.2327 3166.6218 3180.0255 318.4560 -39.1163 -884.1287 0.0000 4090.3463 4381.4609 16987.8981 300.1023 12606.4372 17026.3769 299.7342 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 2872.1042 3111.9596 3175.6421 275.7767 -38.5388 -931.4081 0.0000 4090.1805 4353.9357 16909.6519 298.2170 12555.7162 16941.7971 300.2200 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 2826.4772 3158.7289 3175.3584 284.5507 -38.3401 -950.3915 0.0000 4091.4674 4375.7397 16923.5907 299.7104 12547.8510 16970.4161 299.3748 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 2812.8779 3155.0873 3154.8650 296.7189 -38.7637 -913.0263 0.0000 4095.2262 4368.3476 16931.3329 299.2041 12562.9853 16968.9099 298.8565 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 2855.6357 3114.4640 3180.3451 291.7264 -39.0067 -990.8484 0.0000 4092.6390 4316.7037 16821.6588 295.6668 12504.9551 16859.2453 298.0898 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: 2101.04, 0.0144223/step Wall: 2113.98, 0.0145139/step, 0.229803 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 145000 2803.2569 3190.7746 3149.6326 292.2918 -38.8825 -963.1282 0.0000 4080.0393 4362.5318 16876.5163 298.8058 12513.9845 16915.4665 297.3070 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 2859.0056 3112.7841 3151.2370 296.2128 -39.9208 -951.4245 0.0000 4080.6969 4368.9235 16877.5146 299.2435 12508.5911 16922.2548 297.6620 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 2873.8012 3222.1514 3130.3964 263.8421 -38.4416 -929.8772 0.0000 4087.9580 4333.0545 16942.8849 296.7867 12609.8303 16982.9815 298.9591 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 2800.1114 3150.3100 3142.1445 293.8372 -38.6959 -909.5361 0.0000 4084.4466 4270.8044 16793.4221 292.5230 12522.6177 16830.4161 297.9785 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 2811.0331 3110.9568 3148.2851 291.9597 -40.5905 -905.9090 0.0000 4078.7930 4374.4542 16868.9824 299.6224 12494.5282 16913.2431 295.7968 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 2883.6469 3169.5156 3158.5184 307.1580 -40.6596 -948.0241 0.0000 4071.0019 4281.9114 16883.0686 293.2838 12601.1572 16924.0513 298.2846 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 2864.1118 3142.9706 3169.0093 277.5777 -40.5668 -928.4363 0.0000 4070.0072 4395.8020 16950.4755 301.0846 12554.6734 16983.7897 298.4054 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 2783.9372 3122.0597 3154.8507 285.4598 -39.5545 -887.5197 0.0000 4069.3751 4455.2259 16943.8342 305.1547 12488.6084 16984.5086 301.1194 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 2894.1800 3135.3836 3178.6693 296.9849 -39.9011 -943.4522 0.0000 4067.1201 4331.8826 16920.8673 296.7065 12588.9846 16956.8417 300.7952 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 2808.8336 3199.4434 3171.9626 273.5354 -38.7131 -886.9825 0.0000 4079.0393 4400.8109 17007.9296 301.4276 12607.1187 17047.3811 299.5796 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: 2115.26, 0.0142135/step Wall: 2128.28, 0.0143038/step, 0.222503 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 146000 2877.7706 3150.8235 3188.2453 294.6187 -38.8449 -906.5838 0.0000 4085.1458 4378.8819 17030.0572 299.9256 12651.1753 17072.9649 302.4552 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 2897.9560 3118.4050 3180.3086 306.8220 -39.3846 -915.4269 0.0000 4091.0785 4397.6843 17037.4428 301.2135 12639.7585 17074.9054 304.2743 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 2842.1916 3134.2986 3160.9737 300.6118 -39.5923 -902.9683 0.0000 4088.3247 4446.9235 17030.7632 304.5860 12583.8397 17073.6632 303.8226 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 2835.2788 3143.8100 3204.3714 307.3502 -39.9120 -853.2199 0.0000 4081.3218 4337.7863 17016.7867 297.1108 12679.0004 17056.8979 301.4840 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 2859.8074 3106.6173 3171.5265 289.4018 -38.4505 -865.5555 0.0000 4089.7871 4358.1409 16971.2751 298.5050 12613.1342 17008.3229 300.4482 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 2825.4542 3163.3825 3175.1355 296.2542 -37.8079 -909.4210 0.0000 4100.2330 4353.9352 16967.1658 298.2169 12613.2306 17008.9332 300.3331 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 2825.0650 3215.7459 3169.8026 290.7154 -38.4111 -903.1103 0.0000 4092.9597 4328.0569 16980.8242 296.4444 12652.7673 17012.5365 300.8724 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 2895.5128 3105.6364 3188.3873 301.2286 -38.6162 -956.6870 0.0000 4086.8285 4355.8974 16938.1879 298.3513 12582.2904 16978.4896 301.0435 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 2851.4241 3171.5213 3196.2887 294.8125 -38.1382 -993.2679 0.0000 4087.8675 4358.4710 16928.9790 298.5276 12570.5080 16966.9474 300.8233 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 2826.4418 3165.0665 3125.1367 277.5246 -38.5098 -905.5565 0.0000 4088.7438 4430.1598 16969.0068 303.4378 12538.8470 17006.9180 300.9739 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: 2130.06, 0.0148035/step Wall: 2143.18, 0.0148954/step, 0.227569 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 147000 2903.0235 3141.3805 3134.8936 302.1978 -38.3326 -946.5173 0.0000 4089.6402 4409.8751 16996.1609 302.0485 12586.2858 17033.4795 300.8795 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 2908.5439 3133.0810 3173.8957 276.8445 -37.2690 -951.8257 0.0000 4088.4858 4383.4119 16975.1681 300.2359 12591.7562 17013.1196 300.3179 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 2867.1801 3148.7501 3202.3493 291.7830 -37.5020 -954.3965 0.0000 4072.2744 4361.2194 16951.6579 298.7159 12590.4384 16991.0739 300.5650 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 2922.7704 3157.6954 3171.5070 285.4814 -37.0563 -947.2841 0.0000 4063.5454 4331.0853 16947.7444 296.6519 12616.6591 16988.3137 301.3411 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 2833.7830 3113.3130 3180.0177 274.7428 -36.0047 -895.3847 0.0000 4063.2611 4358.5813 16892.3095 298.5352 12533.7281 16930.6683 300.8715 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 2869.9703 3102.1593 3187.1380 276.6639 -37.8278 -928.7048 0.0000 4069.7495 4382.0467 16921.1953 300.1424 12539.1486 16959.9090 300.5472 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 2850.6375 3124.8855 3168.8959 296.7272 -38.0743 -931.4960 0.0000 4079.3911 4383.0243 16933.9912 300.2094 12550.9669 16972.7729 299.3454 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 2882.2303 3106.1734 3174.0032 289.2884 -38.6266 -1006.4351 0.0000 4093.0663 4417.7892 16917.4892 302.5905 12499.6999 16966.4311 300.0321 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 2815.0579 3165.0814 3208.0605 289.6282 -38.6316 -879.2989 0.0000 4093.7558 4390.3042 17043.9575 300.7080 12653.6533 17075.8250 301.4159 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 2864.5169 3088.9537 3192.4442 292.7930 -38.6096 -895.0160 0.0000 4101.7151 4424.2200 17031.0172 303.0310 12606.7972 17067.1857 301.5982 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: 2144.64, 0.014575/step Wall: 2157.85, 0.014666/step, 0.219989 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 148000 2812.1345 3205.1210 3190.2110 301.5097 -37.7811 -928.4052 0.0000 4094.4705 4420.3258 17057.5861 302.7643 12637.2603 17095.6798 302.1219 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 2875.4531 3244.1577 3151.7579 295.8086 -37.8301 -964.6297 0.0000 4086.2959 4412.1378 17063.1512 302.2034 12651.0134 17105.9975 304.5997 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 2918.1681 3186.9453 3180.6812 277.8418 -36.3266 -958.4261 0.0000 4076.5306 4370.5685 17015.9829 299.3562 12645.4143 17055.0991 303.5078 LDB: ============= START OF LOAD BALANCING ============== 2162.19 LDB: ============== END OF LOAD BALANCING =============== 2162.19 LDB: =============== DONE WITH MIGRATION ================ 2162.19 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 2829.3748 3182.9530 3211.9960 296.4109 -37.6974 -987.8879 0.0000 4071.9326 4509.9460 17077.0281 308.9027 12567.0821 17117.0946 303.6102 LDB: ============= START OF LOAD BALANCING ============== 2163.58 LDB: ============== END OF LOAD BALANCING =============== 2163.58 LDB: =============== DONE WITH MIGRATION ================ 2163.58 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 2850.2074 3165.7708 3207.7859 301.2694 -38.3412 -963.4802 0.0000 4075.5797 4359.3961 16958.1879 298.5910 12598.7918 16995.9485 301.9403 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 2871.0797 3132.2655 3158.2970 282.6304 -38.7240 -908.0275 0.0000 4074.9144 4331.9034 16904.3390 296.7079 12572.4356 16940.5690 300.6446 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 2782.7022 3161.2752 3175.3840 285.8967 -37.8102 -932.4327 0.0000 4082.9098 4357.8755 16875.8007 298.4868 12517.9251 16913.0377 299.1286 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 2863.3776 3102.5733 3183.6404 264.0900 -37.5227 -930.2732 0.0000 4096.4784 4386.3979 16928.7615 300.4404 12542.3637 16969.9702 299.0031 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 2897.0025 3094.0895 3187.6315 284.0962 -38.1259 -967.9204 0.0000 4097.7838 4382.5086 16937.0657 300.1740 12554.5572 16978.6584 299.4974 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 2886.1243 3120.4215 3213.5748 309.4373 -38.2903 -1012.5963 0.0000 4096.6158 4373.3980 16948.6852 299.5500 12575.2872 16993.4265 299.0833 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: 2158.7, 0.0140658/step Wall: 2172, 0.0141527/step, 0.208359 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 149000 2840.9352 3183.4395 3200.8529 287.1093 -36.9157 -974.7373 0.0000 4091.2775 4376.2816 16968.2429 299.7475 12591.9613 17010.1127 300.5915 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 2829.5467 3129.2010 3220.9291 297.1248 -37.6060 -967.7283 0.0000 4089.7505 4346.9163 16908.1340 297.7362 12561.2178 16948.9297 300.3975 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 2837.0365 3171.2716 3215.4780 290.8225 -36.6366 -904.4894 0.0000 4092.0691 4280.7083 16946.2599 293.2014 12665.5516 16982.2250 298.2860 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 2853.2742 3126.4578 3152.5759 289.8409 -38.0358 -892.1570 0.0000 4091.9358 4355.6447 16939.5365 298.3340 12583.8918 16975.6332 301.3320 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 2852.5535 3098.9087 3178.0654 284.0586 -37.4924 -905.0462 0.0000 4086.6022 4390.6647 16948.3145 300.7327 12557.6498 16992.0937 301.1177 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 2871.6130 3066.8039 3159.3991 295.2505 -38.7435 -922.1740 0.0000 4086.1008 4390.1142 16908.3642 300.6950 12518.2499 16944.8821 298.3319 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 2813.1341 3097.2828 3123.9426 291.8440 -39.1014 -899.2391 0.0000 4095.7165 4373.5988 16857.1782 299.5638 12483.5794 16894.2342 297.8936 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 2846.6312 3142.1014 3134.8122 277.4161 -38.1641 -943.0745 0.0000 4090.9797 4389.7704 16900.4724 300.6714 12510.7020 16940.1482 297.5703 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 2835.9988 3137.7355 3148.8323 283.2338 -41.2925 -921.2981 0.0000 4092.5359 4398.5742 16934.3198 301.2744 12535.7456 16974.5473 299.2689 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 2819.7406 3199.1871 3152.2771 283.3989 -40.9680 -878.2142 0.0000 4090.0583 4356.4918 16981.9716 298.3920 12625.4798 17022.0921 301.8567 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: 2172.79, 0.0140859/step Wall: 2186.17, 0.0141731/step, 0.204722 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150000 2811.2607 3134.2720 3152.0536 280.8073 -39.4189 -870.0228 0.0000 4088.2290 4368.0260 16925.2069 299.1821 12557.1809 16955.0847 301.4874 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 2775.0716 3157.5751 3162.2454 295.6097 -39.8173 -864.4771 0.0000 4084.2954 4386.7424 16957.2452 300.4640 12570.5028 16994.8111 300.3826 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 2807.3369 3203.9042 3167.0872 310.5132 -38.8767 -932.3989 0.0000 4085.5339 4354.0827 16957.1826 298.2270 12603.0999 16997.7122 299.2374 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 2822.5318 3132.6911 3193.5539 301.5244 -37.7164 -909.8814 0.0000 4087.3717 4418.2924 17008.3675 302.6250 12590.0751 17050.7725 301.0260 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 2822.6596 3125.4957 3186.6176 278.2846 -37.8279 -916.7770 0.0000 4084.7240 4434.7122 16977.8886 303.7497 12543.1764 17016.8162 302.2230 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 2846.9916 3159.9416 3147.6141 292.6485 -37.7305 -957.1763 0.0000 4081.6574 4462.8687 16996.8152 305.6782 12533.9465 17041.9432 301.0097 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 2794.3392 3206.4485 3167.7166 292.1258 -37.4512 -940.0385 0.0000 4081.1388 4362.5379 16926.8171 298.8062 12564.2792 16968.7799 301.6120 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 2830.9249 3173.2799 3157.2016 293.8685 -38.0346 -938.0553 0.0000 4083.6907 4364.4695 16927.3452 298.9385 12562.8757 16966.1948 299.4855 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 2816.1293 3150.9643 3184.2375 292.2681 -36.3347 -920.9556 0.0000 4078.8648 4335.2668 16900.4406 296.9383 12565.1737 16937.2058 299.9497 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 2807.2913 3173.9511 3152.7861 291.5575 -35.5663 -959.2072 0.0000 4080.1399 4377.1661 16888.1186 299.8081 12510.9524 16927.8655 297.0218 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: 2186.98, 0.0141913/step Wall: 2200.45, 0.014279/step, 0.202286 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 151000 2803.0843 3142.3892 3212.7973 270.9415 -36.2566 -902.4827 0.0000 4082.4086 4335.1123 16907.9939 296.9277 12572.8816 16949.9651 298.7490 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 2813.8935 3183.9820 3184.8218 276.3195 -36.8633 -938.4039 0.0000 4079.7088 4337.6676 16901.1261 297.1027 12563.4585 16937.5423 298.4568 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 2802.0848 3124.6940 3164.6841 276.6597 -36.8836 -861.7013 0.0000 4072.6684 4400.6082 16942.8144 301.4137 12542.2062 16986.7976 298.4581 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 2819.0625 3179.3601 3149.2325 297.7185 -39.0272 -911.6707 0.0000 4072.5676 4349.3741 16916.6174 297.9045 12567.2433 16959.4522 299.3363 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 2852.9380 3138.9832 3184.4502 285.6006 -39.5865 -906.2837 0.0000 4085.7635 4411.7038 17013.5691 302.1737 12601.8653 17050.4760 302.5973 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 2822.0777 3137.7771 3170.9689 301.1290 -36.8648 -942.1516 0.0000 4094.2836 4409.7368 16956.9566 302.0390 12547.2198 16997.4584 302.0354 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 2894.7470 3095.7457 3128.1078 277.9867 -38.0424 -889.2166 0.0000 4092.8084 4359.8945 16922.0313 298.6251 12562.1367 16960.0662 299.8932 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 2908.1937 3161.9200 3184.4741 277.7517 -37.2256 -932.1486 0.0000 4077.7280 4308.8866 16949.5798 295.1314 12640.6932 16989.5171 298.8046 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 2882.9490 3063.3715 3175.3281 273.7624 -38.7534 -907.9670 0.0000 4079.5439 4330.3692 16858.6035 296.6028 12528.2343 16901.0751 298.6590 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 2811.6065 3182.3769 3186.8397 284.0528 -38.5886 -944.0763 0.0000 4091.2067 4268.7841 16842.2017 292.3846 12573.4176 16878.1007 297.4275 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: 2201.23, 0.0142563/step Wall: 2214.79, 0.0143423/step, 0.199199 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 152000 2776.8617 3104.6482 3150.3260 276.8860 -36.7761 -914.5381 0.0000 4088.5584 4321.8086 16767.7747 296.0165 12445.9662 16808.8929 296.4730 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 2763.8944 3172.5255 3162.7681 293.8125 -38.6170 -935.6191 0.0000 4086.6030 4320.9694 16826.3366 295.9590 12505.3672 16868.7322 295.9538 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 2765.3180 3119.6004 3174.9808 277.3027 -38.8881 -934.1599 0.0000 4083.4051 4290.5581 16738.1170 293.8760 12447.5590 16780.1602 294.2059 LDB: ============= START OF LOAD BALANCING ============== 2219.09 LDB: ============== END OF LOAD BALANCING =============== 2219.09 LDB: =============== DONE WITH MIGRATION ================ 2219.09 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 2836.3141 3133.1987 3142.3794 271.5758 -38.1935 -984.0381 0.0000 4088.9738 4263.5030 16713.7132 292.0229 12450.2101 16757.8648 293.5623 LDB: ============= START OF LOAD BALANCING ============== 2220.5 LDB: ============== END OF LOAD BALANCING =============== 2220.5 LDB: =============== DONE WITH MIGRATION ================ 2220.5 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 2803.7776 3069.2239 3166.1518 289.0473 -38.4085 -935.6590 0.0000 4085.5143 4284.4362 16724.0837 293.4567 12439.6475 16763.4535 293.2027 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 2852.5938 3118.8565 3172.4338 279.1247 -37.1203 -942.1657 0.0000 4087.4888 4284.1981 16815.4095 293.4404 12531.2114 16847.3695 295.3113 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 2875.7641 3142.3928 3178.3419 276.8443 -38.0351 -962.6623 0.0000 4085.9284 4215.3160 16773.8901 288.7224 12558.5741 16810.8449 294.5500 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 2851.8171 3103.7410 3131.6317 292.3674 -39.1476 -925.1942 0.0000 4077.7363 4307.6443 16800.5960 295.0463 12492.9517 16835.6878 294.1689 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 2827.3859 3130.6795 3151.0635 292.2496 -38.4820 -905.3350 0.0000 4075.0740 4274.6216 16807.2570 292.7845 12532.6354 16845.9436 296.8763 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 2837.5719 3133.7120 3185.8015 296.6811 -36.9784 -952.3007 0.0000 4075.0267 4344.3728 16883.8869 297.5620 12539.5141 16923.9836 298.1015 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: 2215.34, 0.0141035/step Wall: 2228.98, 0.014189/step, 0.193128 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 153000 2824.9781 3117.8932 3192.2128 289.8946 -35.0163 -949.0683 0.0000 4057.0849 4349.8435 16847.8224 297.9367 12497.9789 16887.2717 299.6049 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 2854.2790 3113.0272 3154.5501 286.5594 -35.9627 -945.8378 0.0000 4059.5231 4358.0035 16844.1418 298.4956 12486.1383 16877.1648 297.4102 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 2834.5140 3115.2702 3161.9998 275.3242 -36.5119 -910.5664 0.0000 4073.4282 4414.9395 16928.3976 302.3953 12513.4581 16965.3575 300.6148 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 2825.3397 3098.2610 3134.4614 304.5898 -36.3597 -920.4754 0.0000 4083.4297 4372.8966 16862.1430 299.5157 12489.2465 16900.9323 300.3991 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 2836.0651 3202.6325 3172.9128 285.3698 -37.9609 -968.7878 0.0000 4088.5667 4266.3804 16845.1784 292.2200 12578.7980 16883.1760 297.5010 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 2808.2366 3136.7303 3174.8624 285.9679 -38.6945 -966.6585 0.0000 4094.6373 4317.8492 16812.9308 295.7453 12495.0816 16852.9608 297.0094 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 2854.2521 3100.2260 3189.1299 283.1838 -37.8500 -977.7633 0.0000 4101.7516 4320.8653 16833.7953 295.9519 12512.9300 16873.2667 294.4882 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 2797.6867 3049.2983 3183.4416 290.5143 -37.7462 -881.3363 0.0000 4109.7078 4258.8636 16770.4298 291.7051 12511.5662 16811.1216 294.1999 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 2836.0066 3101.5496 3139.2427 283.1638 -37.7589 -943.2004 0.0000 4101.9653 4352.5807 16833.5495 298.1242 12480.9688 16872.9169 295.4517 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 2882.2679 3034.0099 3166.2563 288.3992 -37.7706 -959.7466 0.0000 4093.6038 4270.5257 16737.5456 292.5039 12467.0199 16779.2512 295.2331 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: 2229.67, 0.0143299/step Wall: 2243.4, 0.0144156/step, 0.192208 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 154000 2767.6063 3054.5525 3162.9492 273.1325 -37.2303 -925.2287 0.0000 4094.3246 4302.7335 16692.8397 294.7099 12390.1062 16732.3431 293.4343 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 2783.0949 3108.9627 3174.9275 277.5978 -37.7495 -931.5397 0.0000 4095.4163 4280.7278 16751.4379 293.2027 12470.7100 16783.2133 293.5904 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 2835.6912 3093.3956 3159.4749 290.1246 -37.3128 -982.1342 0.0000 4092.9163 4345.5436 16797.6992 297.6422 12452.1556 16837.7825 293.7012 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 2798.9914 3105.1229 3175.8801 282.7966 -38.1481 -927.8797 0.0000 4101.1727 4353.6428 16851.5787 298.1969 12497.9359 16894.0718 296.5694 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 2850.8687 3112.9826 3171.0207 287.0244 -38.6475 -948.1849 0.0000 4105.7096 4310.4750 16851.2486 295.2402 12540.7736 16890.7034 296.5848 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 2865.3363 3070.1950 3106.1422 286.4440 -36.6474 -872.3731 0.0000 4096.2164 4437.4454 16952.7587 303.9369 12515.3133 16991.7464 299.3074 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 2860.1243 3143.1201 3166.9138 282.3992 -36.5111 -889.6033 0.0000 4097.4179 4322.9361 16946.7971 296.0937 12623.8610 16976.2141 301.4958 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 2854.2002 3123.0487 3188.4151 301.9973 -37.0568 -945.8950 0.0000 4097.7887 4333.1649 16915.6630 296.7943 12582.4981 16957.8422 299.5905 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 2843.4023 3113.9298 3162.9131 282.3155 -38.1557 -908.8322 0.0000 4092.7684 4366.4191 16914.7605 299.0720 12548.3414 16953.2873 299.6318 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 2866.9291 3183.0936 3170.1441 297.7382 -38.4342 -938.4847 0.0000 4095.7538 4333.1659 16969.9058 296.7944 12636.7398 17010.2311 299.3069 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: 2243.67, 0.0140045/step Wall: 2257.49, 0.0140906/step, 0.18396 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 155000 2824.8296 3176.9126 3186.5807 298.2168 -39.0722 -915.8571 0.0000 4098.9807 4332.9363 16963.5276 296.7787 12630.5913 17004.5666 300.5410 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 2809.4155 3197.6683 3163.4064 306.1697 -38.3560 -961.0297 0.0000 4107.5621 4297.5654 16882.4017 294.3560 12584.8363 16924.0630 299.4114 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 2857.4349 3119.7183 3137.4965 305.9087 -39.4912 -941.5995 0.0000 4115.3748 4356.2283 16911.0709 298.3740 12554.8425 16945.7956 297.1710 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 2818.6300 3143.6584 3157.5371 305.4122 -38.7410 -919.2104 0.0000 4106.4475 4341.4617 16915.1954 297.3626 12573.7337 16955.0028 298.3522 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 2767.3899 3097.7259 3154.8410 272.3104 -40.2411 -861.8987 0.0000 4100.0497 4349.2584 16839.4354 297.8966 12490.1770 16880.1103 297.7420 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 2781.9059 3110.2754 3150.4729 289.3663 -41.1118 -899.3966 0.0000 4102.7042 4288.4706 16782.6869 293.7330 12494.2163 16818.9027 295.5040 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 2830.7607 3090.5137 3119.6453 282.6793 -39.7200 -907.5037 0.0000 4099.6456 4231.6179 16707.6388 289.8390 12476.0208 16748.3003 294.3832 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 2789.9012 3146.6848 3152.5080 283.3280 -38.9051 -980.7884 0.0000 4101.7328 4315.7144 16770.1757 295.5991 12454.4613 16809.3496 293.4587 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 2888.4940 3070.8507 3141.7931 282.6649 -39.5072 -928.0201 0.0000 4096.1884 4280.6423 16793.1060 293.1968 12512.4638 16831.4888 294.6417 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 2855.4502 3045.3823 3148.2151 262.3609 -38.2372 -893.1195 0.0000 4107.7299 4272.8823 16760.6642 292.6653 12487.7819 16797.0768 294.1073 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: 2257.99, 0.0143218/step Wall: 2271.9, 0.0144108/step, 0.184139 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 156000 2838.5387 3213.3695 3155.8387 274.5398 -38.5121 -952.1244 0.0000 4106.5535 4321.3559 16919.5594 295.9855 12598.2036 16960.2209 297.1915 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 2824.0345 3135.4614 3170.1832 278.9350 -39.3327 -917.3792 0.0000 4091.6008 4337.6279 16881.1308 297.1000 12543.5030 16925.5287 297.6183 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 2878.8689 3114.8868 3146.4401 292.9155 -39.8339 -1005.0927 0.0000 4086.0710 4354.2581 16828.5138 298.2391 12474.2556 16865.2456 297.8791 LDB: ============= START OF LOAD BALANCING ============== 2276.19 LDB: ============== END OF LOAD BALANCING =============== 2276.19 LDB: =============== DONE WITH MIGRATION ================ 2276.19 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 2795.5324 3165.3548 3147.6993 292.0719 -39.2108 -960.2158 0.0000 4086.0130 4353.2559 16840.5008 298.1704 12487.2449 16881.3295 297.0723 LDB: ============= START OF LOAD BALANCING ============== 2277.6 LDB: ============== END OF LOAD BALANCING =============== 2277.6 LDB: =============== DONE WITH MIGRATION ================ 2277.6 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 2771.4138 3151.2996 3139.4390 285.1951 -40.5627 -926.2988 0.0000 4091.4859 4353.0139 16824.9858 298.1538 12471.9719 16861.8352 297.6442 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 2894.4706 3085.9744 3162.4571 273.2446 -39.6743 -947.0238 0.0000 4091.1537 4336.2204 16856.8227 297.0036 12520.6023 16896.8781 297.4600 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 2828.7939 3087.2621 3152.8150 271.8973 -39.3650 -859.7239 0.0000 4086.5346 4420.7357 16948.9497 302.7924 12528.2140 16988.0960 299.1305 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 2833.5049 3143.2878 3133.6600 286.3253 -38.8605 -920.4086 0.0000 4093.8552 4408.2538 16939.6180 301.9374 12531.3642 16980.3691 300.6639 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 2887.5296 3187.2860 3155.6009 288.8935 -36.9340 -969.0572 0.0000 4100.7079 4368.5730 16982.5998 299.2195 12614.0267 17023.3825 300.8340 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 2894.8191 3173.5243 3178.8100 305.1015 -37.1507 -970.9736 0.0000 4097.8486 4363.5162 17005.4953 298.8732 12641.9792 17042.8026 301.7873 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: 2272.14, 0.0141485/step Wall: 2286.13, 0.014235/step, 0.177937 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 157000 2888.9850 3116.9514 3191.4792 272.4280 -38.6410 -921.0929 0.0000 4100.6759 4379.0669 16989.8524 299.9383 12610.7855 17029.5300 302.5912 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 2831.4886 3132.2728 3180.3556 287.4462 -38.5563 -938.4258 0.0000 4091.3094 4431.0060 16976.8964 303.4958 12545.8904 17020.1603 301.4996 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 2898.5729 3107.1513 3140.8191 290.0580 -38.3212 -961.6098 0.0000 4086.5916 4538.9690 17062.2309 310.8906 12523.2619 17107.9077 304.0054 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 2899.1993 3178.2083 3198.1555 292.8153 -38.4889 -963.3568 0.0000 4085.1734 4451.2909 17102.9970 304.8852 12651.7061 17145.7469 305.9162 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 2875.8972 3155.0277 3209.6968 286.8573 -38.7028 -934.2899 0.0000 4086.5353 4457.2016 17098.2233 305.2900 12641.0217 17141.3692 306.3853 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 2847.8072 3184.1450 3164.5272 299.9243 -39.7057 -896.0946 0.0000 4097.8990 4384.7895 17043.2918 300.3303 12658.5023 17075.2035 304.9235 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 2890.2949 3173.9930 3148.8756 271.0364 -39.1537 -959.0678 0.0000 4100.9714 4460.1919 17047.1417 305.4948 12586.9499 17093.2472 303.6509 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 2922.0620 3189.2764 3156.9882 284.0321 -39.6235 -1010.4489 0.0000 4103.3014 4422.0487 17027.6363 302.8823 12605.5876 17077.2052 303.1804 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 2928.6611 3167.0445 3156.7580 288.4257 -41.1197 -969.7893 0.0000 4101.3395 4438.7121 17070.0319 304.0236 12631.3198 17118.0847 303.8106 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 2909.5692 3096.1344 3186.4150 293.6500 -40.9621 -905.7745 0.0000 4100.7553 4382.1284 17021.9156 300.1480 12639.7872 17060.5284 304.0988 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: 2286.23, 0.0140851/step Wall: 2300.31, 0.0141735/step, 0.173232 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 158000 2845.3874 3147.2724 3162.0969 305.3726 -40.4743 -892.9140 0.0000 4096.3405 4395.0939 17018.1754 301.0360 12623.0815 17053.4297 302.8573 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 2895.4902 3129.7633 3155.4742 281.8661 -42.0239 -991.2321 0.0000 4096.5332 4445.2798 16971.1508 304.4735 12525.8711 17012.1589 301.9680 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 2883.6502 3161.3624 3146.4022 281.5354 -41.2187 -952.5666 0.0000 4090.5310 4426.7357 16996.4315 303.2033 12569.6958 17036.6406 301.5415 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 2789.3438 3167.0352 3158.1318 285.5227 -38.9803 -902.4429 0.0000 4089.5991 4462.1875 17010.3970 305.6315 12548.2095 17048.9890 302.9282 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 2880.1068 3139.6525 3164.5653 277.8887 -39.8199 -929.4501 0.0000 4090.2085 4384.0363 16967.1880 300.2787 12583.1517 17003.0028 303.7068 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 2876.2707 3191.9403 3183.1979 261.6305 -37.2366 -987.1327 0.0000 4090.2587 4405.8394 16984.7681 301.7720 12578.9288 17024.0653 302.4869 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 2904.9902 3152.1125 3206.5860 306.1764 -38.6045 -945.6108 0.0000 4092.1872 4348.0172 17025.8542 297.8116 12677.8371 17068.9761 302.5717 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 2844.1882 3173.4261 3138.6929 291.8908 -37.3476 -901.7474 0.0000 4101.6828 4404.3605 17015.1463 301.6708 12610.7858 17046.1380 303.2664 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 2829.2821 3093.4693 3176.9819 296.7858 -38.5322 -923.5076 0.0000 4103.8009 4408.9791 16947.2592 301.9871 12538.2801 16989.7878 301.1760 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 2870.8591 3185.3209 3150.6499 288.9918 -38.0134 -919.1908 0.0000 4104.1664 4367.3070 17010.0910 299.1328 12642.7840 17047.0112 302.2727 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: 2300.77, 0.0145377/step Wall: 2314.94, 0.0146297/step, 0.174744 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 159000 2915.5023 3117.2106 3178.7017 294.2005 -36.4269 -946.3353 0.0000 4101.7314 4434.6618 17059.2462 303.7462 12624.5844 17098.5130 303.2829 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 2829.3109 3184.9731 3186.7098 283.8267 -38.4111 -917.3049 0.0000 4093.1775 4479.6460 17101.9281 306.8273 12622.2820 17144.6599 304.9211 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 2884.9033 3125.2158 3213.0996 308.8733 -38.8916 -920.2598 0.0000 4083.2055 4482.9072 17139.0534 307.0507 12656.1462 17176.5959 305.8130 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 2870.5876 3111.4765 3185.4194 323.6943 -38.8416 -873.7926 0.0000 4087.2609 4447.5218 17113.3263 304.6270 12665.8045 17153.3931 306.5794 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 2847.0901 3149.6026 3178.8908 304.0450 -39.1092 -880.9231 0.0000 4091.8937 4407.6048 17059.0948 301.8930 12651.4900 17097.9990 305.8656 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 2861.1619 3169.3051 3182.2384 299.6814 -39.5087 -925.1571 0.0000 4095.3560 4438.8706 17081.9477 304.0345 12643.0771 17125.3771 305.5680 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 2859.0711 3210.9773 3205.0754 282.7052 -39.5248 -942.8592 0.0000 4093.6154 4401.1352 17070.1955 301.4498 12669.0603 17114.0153 304.2000 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 2871.6060 3168.9346 3208.1382 285.2216 -38.0645 -922.8880 0.0000 4097.2623 4380.2928 17050.5030 300.0223 12670.2102 17089.4778 303.8821 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 2823.1531 3166.1688 3224.5241 284.2012 -40.1936 -921.8656 0.0000 4102.7975 4407.8080 17046.5936 301.9069 12638.7855 17084.8435 303.1889 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 2812.8973 3187.8549 3177.5725 292.9859 -39.5702 -899.6774 0.0000 4096.8264 4428.2640 17057.1535 303.3080 12628.8895 17095.5001 304.5441 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: 2315.4, 0.0146303/step Wall: 2329.66, 0.0147227/step, 0.171765 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160000 2798.7734 3136.9686 3169.0453 285.6857 -39.6559 -885.9466 0.0000 4100.7110 4419.1744 16984.7558 302.6854 12565.5814 17025.2781 302.1842 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 2820.0309 3087.6750 3190.6579 302.1376 -40.4761 -912.1490 0.0000 4098.8907 4432.9665 16979.7335 303.6301 12546.7671 17020.5112 301.1619 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 2865.7388 3057.2797 3184.0348 284.2647 -39.3587 -902.3354 0.0000 4100.6253 4443.6176 16993.8667 304.3596 12550.2492 17035.5353 301.9780 LDB: ============= START OF LOAD BALANCING ============== 2334.08 LDB: ============== END OF LOAD BALANCING =============== 2334.08 LDB: =============== DONE WITH MIGRATION ================ 2334.08 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 2830.2902 3164.5799 3154.8441 282.1313 -39.2438 -933.7161 0.0000 4104.6198 4453.5255 17017.0310 305.0382 12563.5055 17056.2571 301.8085 LDB: ============= START OF LOAD BALANCING ============== 2335.51 LDB: ============== END OF LOAD BALANCING =============== 2335.51 LDB: =============== DONE WITH MIGRATION ================ 2335.51 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 2921.0748 3120.9870 3138.9628 299.1352 -39.3927 -922.8022 0.0000 4099.6428 4375.5451 16993.1528 299.6971 12617.6077 17031.8676 302.0385 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 2854.1735 3173.7206 3128.7511 296.6257 -38.2225 -910.2304 0.0000 4101.0714 4377.6192 16983.5085 299.8391 12605.8893 17020.2881 302.1640 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 2834.5353 3107.4306 3167.1494 275.7892 -38.4421 -917.4980 0.0000 4098.8421 4421.2550 16949.0615 302.8279 12527.8064 16986.5719 300.4497 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 2883.8036 3211.7531 3148.4151 297.9999 -38.9893 -941.0646 0.0000 4100.0432 4286.9489 16948.9099 293.6288 12661.9610 16986.3821 301.4947 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 2801.3480 3149.1225 3141.6465 296.1190 -39.1634 -829.8726 0.0000 4098.3146 4346.9699 16964.4845 297.7399 12617.5146 16995.0569 300.4706 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 2872.4404 3149.7258 3182.3506 299.3431 -39.7850 -911.2201 0.0000 4088.5398 4294.8331 16936.2276 294.1688 12641.3945 16973.9169 299.7276 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: 2330.11, 0.0147114/step Wall: 2344.46, 0.0148053/step, 0.168616 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 161000 2800.3125 3140.7009 3164.8875 286.4833 -40.5345 -888.0396 0.0000 4085.9387 4437.3494 16987.0981 303.9303 12549.7488 17026.5522 300.6008 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 2840.7261 3057.5690 3174.7545 296.1440 -39.7219 -892.3767 0.0000 4088.5646 4408.1964 16933.8560 301.9335 12525.6596 16973.6725 300.5422 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 2816.8348 3150.9249 3158.0538 301.0230 -39.7543 -902.2500 0.0000 4098.1780 4352.0519 16935.0621 298.0879 12583.0102 16970.4239 298.5015 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 2793.0606 3090.4841 3185.1327 298.5230 -39.9435 -899.5452 0.0000 4102.7982 4406.2011 16936.7110 301.7968 12530.5099 16975.8194 299.8201 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 2812.3429 3114.0861 3166.7953 283.4418 -39.9873 -909.7968 0.0000 4102.2827 4420.3180 16949.4828 302.7637 12529.1648 16987.8482 300.6878 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 2782.1293 3115.0127 3191.3491 302.0302 -38.8318 -861.9756 0.0000 4102.7509 4337.7899 16930.2546 297.1111 12592.4647 16962.8170 299.6775 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 2834.4377 3155.4397 3156.1881 277.3042 -37.9721 -924.2682 0.0000 4104.0926 4372.8995 16938.1214 299.5159 12565.2219 16977.9471 299.7391 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 2809.7196 3019.7784 3156.4100 286.0606 -38.3488 -870.8274 0.0000 4099.6068 4412.1573 16874.5566 302.2048 12462.3992 16912.0204 298.5500 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 2886.7074 3079.1671 3128.5774 291.6975 -38.2233 -930.1587 0.0000 4105.6172 4328.9641 16852.3488 296.5066 12523.3847 16890.0555 296.7290 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 2891.6211 3146.7694 3157.9073 286.1196 -40.3261 -952.8178 0.0000 4103.9605 4309.3579 16902.5919 295.1637 12593.2340 16941.1974 297.6557 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: 2345.46, 0.0153545/step Wall: 2359.91, 0.01545/step, 0.171667 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 162000 2864.6886 3169.9138 3141.3365 306.9663 -38.4317 -941.6829 0.0000 4100.3849 4292.1372 16895.3126 293.9842 12603.1754 16933.5852 297.0255 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 2851.3952 3109.4812 3147.9117 292.3176 -38.7953 -898.5485 0.0000 4100.1266 4333.2999 16897.1885 296.8036 12563.8886 16935.4028 298.1485 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 2827.8561 3113.8274 3160.4177 283.7300 -37.8983 -942.1555 0.0000 4101.5203 4331.0816 16838.3793 296.6516 12507.2977 16875.7790 296.8689 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 2860.1141 3095.4325 3149.9100 283.5560 -39.4617 -933.0725 0.0000 4096.0091 4303.7288 16816.2163 294.7781 12512.4875 16856.1413 296.5967 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 2916.8357 3087.1148 3159.6845 285.7539 -37.6219 -935.6346 0.0000 4095.6862 4302.2092 16874.0276 294.6740 12571.8185 16909.5264 297.0875 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 2840.0399 3075.3894 3192.1735 278.0512 -38.2061 -939.9381 0.0000 4095.4218 4361.4313 16864.3631 298.7304 12502.9318 16905.6766 297.6989 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 2817.9756 3205.9122 3194.4876 293.5463 -38.4560 -946.9702 0.0000 4096.7706 4282.3863 16905.6525 293.3163 12623.2662 16948.8926 300.0329 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 2833.9081 3112.8624 3176.6707 285.2972 -39.7640 -962.6031 0.0000 4096.8016 4377.6396 16880.8126 299.8405 12503.1730 16922.3045 298.1689 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 2825.4293 3104.5900 3186.4226 276.8975 -41.1248 -951.9382 0.0000 4103.6755 4368.7494 16872.7014 299.2316 12503.9520 16913.0460 296.9122 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 2807.1479 3107.5472 3138.0886 302.2261 -39.1767 -947.5668 0.0000 4098.5251 4330.1919 16796.9833 296.5907 12466.7914 16837.5094 296.5215 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: 2360.38, 0.0149193/step Wall: 2374.93, 0.0150112/step, 0.162622 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 163000 2806.3632 3167.4273 3152.6716 296.7952 -37.9822 -950.2027 0.0000 4092.4466 4316.3567 16843.8757 295.6431 12527.5190 16883.8990 296.2516 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 2752.7963 3184.8778 3147.7463 287.0489 -39.6031 -923.3342 0.0000 4089.4824 4382.5194 16881.5338 300.1748 12499.0144 16919.1039 298.3010 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 2801.2802 3105.3922 3173.1046 282.5430 -39.9206 -859.4826 0.0000 4089.6180 4315.5488 16868.0836 295.5877 12552.5348 16901.9300 298.9311 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 2810.5439 3106.6724 3137.0341 307.9604 -40.1670 -944.9870 0.0000 4092.9359 4380.8747 16850.8673 300.0621 12469.9926 16889.2149 297.5026 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 2857.6301 3155.8833 3195.6147 279.0065 -40.1769 -985.7148 0.0000 4086.0302 4336.4886 16884.7617 297.0220 12548.2731 16926.2189 298.3785 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 2835.3937 3136.6038 3164.4810 293.4729 -40.5479 -931.7633 0.0000 4085.3860 4301.4325 16844.4588 294.6208 12543.0262 16881.7863 297.1544 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 2872.8552 3119.0085 3144.2271 290.7267 -38.9375 -980.5982 0.0000 4087.1900 4277.3466 16771.8183 292.9711 12494.4718 16810.9770 297.4401 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 2849.2380 3134.9501 3133.5263 289.1557 -38.9087 -954.2389 0.0000 4084.7177 4256.1027 16754.5429 291.5160 12498.4402 16794.5220 294.4448 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 2805.3569 3141.6622 3154.0861 273.7783 -39.6330 -924.0143 0.0000 4077.5529 4313.2258 16802.0148 295.4286 12488.7890 16840.1395 295.7383 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 2778.8834 3148.4037 3185.8152 303.7631 -37.7846 -937.2345 0.0000 4086.2879 4292.1365 16820.2707 293.9841 12528.1342 16861.1619 295.9820 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: 2375.88, 0.0155006/step Wall: 2390.53, 0.0156036/step, 0.164705 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 164000 2795.0116 3110.1414 3154.4310 287.1755 -38.6799 -926.6400 0.0000 4095.4469 4363.2709 16840.1575 298.8564 12476.8866 16882.8156 296.5053 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 2868.3162 3084.8893 3182.7443 284.3366 -39.8960 -943.8850 0.0000 4105.4052 4337.1560 16879.0665 297.0677 12541.9105 16917.7147 296.5359 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 2869.0256 3112.1054 3169.1075 263.9006 -39.4946 -922.8539 0.0000 4098.5035 4332.1089 16882.4030 296.7220 12550.2941 16927.7127 298.7871 LDB: ============= START OF LOAD BALANCING ============== 2395.29 LDB: ============== END OF LOAD BALANCING =============== 2395.29 LDB: =============== DONE WITH MIGRATION ================ 2395.29 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 2861.8377 3048.8292 3177.0084 298.4280 -39.1590 -937.8797 0.0000 4094.5127 4363.2054 16866.7827 298.8519 12503.5773 16906.3378 298.9249 LDB: ============= START OF LOAD BALANCING ============== 2396.8 LDB: ============== END OF LOAD BALANCING =============== 2396.8 LDB: =============== DONE WITH MIGRATION ================ 2396.8 PRESSURE: 164400 0 0 0 0 0 0 0 0 0 GPRESSURE: 164400 0 0 0 0 0 0 0 0 0 PRESSAVG: 164400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164400 0 0 0 0 0 0 0 0 0 ENERGY: 164400 2830.7012 3132.4502 3180.6821 272.6046 -39.5735 -943.9994 0.0000 4099.2382 4374.1985 16906.3018 299.6048 12532.1033 16940.1025 298.8213 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 2772.9692 3157.2407 3201.9264 283.7845 -38.6730 -935.1676 0.0000 4097.3136 4374.9928 16914.3867 299.6593 12539.3939 16950.9216 299.2532 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 2861.3274 3091.3818 3183.7305 301.1746 -38.3572 -919.7822 0.0000 4088.6180 4316.7977 16884.8906 295.6733 12568.0928 16926.2988 299.0426 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 2830.4234 3156.2806 3159.5398 283.3189 -40.3478 -976.5962 0.0000 4095.2106 4418.4733 16926.3026 302.6374 12507.8293 16966.2894 299.3054 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 2828.2144 3135.0961 3202.8614 293.7580 -41.8225 -968.2387 0.0000 4093.9050 4405.1365 16948.9102 301.7239 12543.7737 16987.5984 300.0011 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 2836.6390 3205.0200 3147.2749 286.4419 -41.0733 -987.0812 0.0000 4089.9769 4384.5197 16921.7178 300.3118 12537.1981 16961.5118 300.8152 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: 2391.27, 0.015388/step Wall: 2406.02, 0.0154882/step, 0.159184 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 165000 2843.5114 3119.1663 3171.6310 298.0373 -40.1639 -925.3602 0.0000 4085.5768 4433.0063 16985.4051 303.6328 12552.3988 17028.8899 302.8365 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 2783.7243 3194.6938 3154.7115 293.9296 -40.8904 -943.2453 0.0000 4079.7013 4403.2579 16925.8827 301.5952 12522.6248 16963.9723 303.2397 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 2830.8065 3075.3098 3142.1274 299.3880 -39.9407 -935.9565 0.0000 4074.8638 4396.0169 16842.6153 301.0993 12446.5984 16881.0876 298.0369 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 2865.4442 3072.5524 3197.7062 281.5083 -40.5947 -979.1297 0.0000 4074.6545 4368.8702 16841.0114 299.2399 12472.1412 16880.6313 297.5205 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 2883.5754 3109.0991 3195.6138 284.3962 -39.8993 -983.8323 0.0000 4087.0356 4317.2199 16853.2085 295.7022 12535.9885 16888.1965 297.1716 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 2843.3184 3094.3491 3160.7757 271.9770 -40.1021 -929.8418 0.0000 4087.4584 4319.6819 16807.6166 295.8708 12487.9347 16843.6927 296.3707 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 2904.4989 3107.0497 3172.8035 274.6715 -41.4221 -963.9344 0.0000 4085.7577 4347.7281 16887.1529 297.7918 12539.4248 16923.1055 296.9004 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 2849.5974 3137.8177 3161.6830 308.9647 -40.1983 -914.8051 0.0000 4086.2941 4302.6870 16892.0405 294.7068 12589.3535 16929.3722 299.7637 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 2849.9666 3104.8282 3177.2101 287.2902 -38.1053 -928.8579 0.0000 4093.1210 4377.8811 16923.3341 299.8571 12545.4529 16960.4162 299.2308 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 2856.2507 3115.6968 3169.7644 300.8973 -38.6071 -924.1855 0.0000 4083.8918 4369.1992 16932.9075 299.2624 12563.7083 16967.7712 299.6504 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: 2405.58, 0.0143099/step Wall: 2420.42, 0.0143986/step, 0.143986 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 166000 2797.0627 3120.3296 3128.5889 304.0554 -38.4272 -886.5284 0.0000 4083.1644 4454.6128 16962.8583 305.1127 12508.2455 17000.3291 299.4699 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 2774.8086 3189.2273 3169.5570 274.9333 -38.9250 -968.0130 0.0000 4085.1229 4335.0304 16821.7416 296.9221 12486.7112 16862.4311 299.4280 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 2808.9767 3149.0039 3178.1317 283.2586 -39.6076 -980.0247 0.0000 4089.2664 4312.9130 16801.9180 295.4072 12489.0049 16838.8740 295.9294 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 2839.0435 3147.2074 3174.9335 269.1743 -38.9405 -953.9445 0.0000 4088.0131 4262.9579 16788.4446 291.9856 12525.4868 16824.6329 295.4129 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 2846.8727 3176.8157 3198.1825 290.8594 -38.2885 -997.0305 0.0000 4071.6667 4316.5832 16865.6611 295.6586 12549.0780 16904.3550 296.4236 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 2862.4729 3055.8731 3167.3062 281.4010 -39.8757 -962.9938 0.0000 4066.3585 4373.0272 16803.5694 299.5246 12430.5422 16845.7338 297.1043 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 2786.2121 3132.6992 3150.2979 286.7141 -40.2829 -915.4399 0.0000 4079.0065 4387.6327 16866.8397 300.5250 12479.2070 16903.4276 296.4110 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 2835.4035 3072.2139 3195.3499 293.2816 -38.6137 -919.1242 0.0000 4069.4349 4356.3489 16864.2948 298.3823 12507.9459 16901.2951 296.7534 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 2872.7453 3107.3312 3207.1977 278.8521 -39.0015 -975.2187 0.0000 4068.8852 4327.0012 16847.7924 296.3721 12520.7912 16888.5670 296.8930 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 2880.2243 3119.7686 3162.8134 287.9305 -39.5375 -996.7842 0.0000 4075.6668 4355.8637 16845.9456 298.3490 12490.0819 16889.7338 298.9861 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: 2419.88, 0.0142992/step Wall: 2434.8, 0.0143863/step, 0.139867 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 167000 2860.9671 3074.7222 3187.8715 279.7887 -38.0052 -967.6707 0.0000 4085.5865 4354.1592 16837.4192 298.2323 12483.2601 16876.4902 297.6266 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 2808.6756 3087.9530 3209.6893 302.1227 -39.8441 -924.6881 0.0000 4098.5005 4310.7168 16853.1256 295.2568 12542.4089 16890.7417 298.1094 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 2781.8892 3078.8334 3184.6554 300.9614 -39.8294 -939.9033 0.0000 4098.9717 4321.4768 16787.0553 295.9937 12465.5784 16820.2035 295.1264 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 2878.7307 3144.6612 3164.3311 295.6972 -39.7047 -984.4616 0.0000 4100.3007 4311.9666 16871.5211 295.3424 12559.5546 16916.2429 297.7443 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 2755.8714 3147.8479 3173.0394 304.4260 -40.3570 -904.4652 0.0000 4092.6847 4334.8379 16863.8852 296.9089 12529.0473 16894.7062 298.1724 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 2839.1537 3158.3938 3155.3033 287.3330 -39.1485 -947.6300 0.0000 4093.8441 4359.2309 16906.4804 298.5797 12547.2495 16944.5894 298.4753 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 2876.9817 3133.2040 3152.2054 266.1331 -38.2280 -955.9010 0.0000 4090.3878 4376.0601 16900.8430 299.7324 12524.7829 16943.4740 299.7454 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 2858.9034 3188.8815 3166.1301 292.2862 -39.5356 -1033.5341 0.0000 4092.1252 4290.6965 16815.9533 293.8855 12525.2567 16860.5115 297.2620 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 2794.2301 3098.4337 3143.2853 296.9112 -40.9467 -914.5945 0.0000 4094.4595 4366.2950 16838.0736 299.0635 12471.7786 16882.6665 296.8763 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 2766.7169 3131.0606 3153.0585 300.4334 -40.8223 -907.3277 0.0000 4099.3772 4261.3966 16763.8933 291.8786 12502.4966 16798.1984 295.8445 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: 2434.19, 0.0143115/step Wall: 2449.2, 0.0143996/step, 0.135996 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 168000 2863.4019 3058.1335 3155.6346 295.5677 -39.3866 -979.3360 0.0000 4092.5656 4258.6792 16705.2599 291.6925 12446.5807 16746.9274 292.6156 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 2849.9837 3091.9666 3193.4290 308.0053 -38.6894 -1028.3273 0.0000 4092.3947 4276.9359 16745.6984 292.9430 12468.7625 16783.8915 292.3689 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 2878.3596 3105.2133 3165.2854 278.8468 -39.5357 -973.7204 0.0000 4092.4280 4301.7204 16808.5974 294.6406 12506.8770 16849.0320 294.7201 LDB: ============= START OF LOAD BALANCING ============== 2453.54 LDB: ============== END OF LOAD BALANCING =============== 2453.54 LDB: =============== DONE WITH MIGRATION ================ 2453.54 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 2857.7198 3144.3769 3173.9359 273.3939 -40.7985 -959.3655 0.0000 4093.5376 4308.4483 16851.2485 295.1014 12542.8001 16886.3369 295.7560 LDB: ============= START OF LOAD BALANCING ============== 2454.95 LDB: ============== END OF LOAD BALANCING =============== 2454.95 LDB: =============== DONE WITH MIGRATION ================ 2454.95 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 2767.9168 3098.7758 3121.4843 281.4232 -41.0942 -909.1041 0.0000 4098.4701 4397.7072 16815.5791 301.2150 12417.8720 16857.7373 297.1998 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 2828.6438 3145.4199 3179.5316 292.1024 -39.7210 -945.1929 0.0000 4089.4571 4336.6765 16886.9173 297.0348 12550.2408 16928.0146 298.5999 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 2860.8714 3141.9815 3125.6474 280.9926 -37.9324 -946.5643 0.0000 4075.8984 4373.6523 16874.5468 299.5674 12500.8945 16914.9417 298.2129 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 2829.4819 3113.9106 3134.3529 280.2935 -39.0132 -964.0553 0.0000 4080.2953 4444.8044 16880.0702 304.4409 12435.2658 16923.9094 298.9783 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 2821.2536 3253.9490 3134.2501 290.4209 -40.5772 -934.1756 0.0000 4084.8651 4346.2915 16956.2775 297.6934 12609.9860 16991.3527 299.4426 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 2850.7013 3172.8452 3164.0025 293.4925 -42.3559 -952.6472 0.0000 4086.3531 4349.3947 16921.7861 297.9059 12572.3914 16960.2955 300.4880 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: 2448.46, 0.0142707/step Wall: 2463.56, 0.01436/step, 0.131633 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 169000 2861.4884 3151.8517 3148.9605 295.2342 -40.9116 -930.5728 0.0000 4080.2712 4352.9449 16919.2665 298.1491 12566.3216 16956.1020 299.1265 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 2839.4263 3138.2796 3132.5742 291.7491 -40.4641 -910.6298 0.0000 4078.4627 4339.4304 16868.8284 297.2235 12529.3981 16909.2081 299.6210 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 2851.0341 3123.7750 3150.9336 294.8609 -39.0492 -946.7557 0.0000 4082.4172 4373.6677 16890.8837 299.5685 12517.2160 16933.2066 298.3621 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 2819.8763 3101.3955 3126.6940 285.9941 -39.2508 -920.8448 0.0000 4083.7153 4451.9705 16909.5501 304.9317 12457.5797 16947.6989 300.6345 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 2843.3894 3172.8462 3143.7150 308.7326 -39.4330 -956.0583 0.0000 4093.4907 4331.1089 16897.7915 296.6535 12566.6826 16934.5922 298.5320 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 2834.5405 3109.0579 3181.1278 273.8141 -38.7776 -938.7518 0.0000 4090.4398 4341.6456 16853.0964 297.3752 12511.4508 16895.7741 297.2872 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 2840.4950 3149.6454 3165.1719 275.4896 -37.6821 -988.8597 0.0000 4083.2021 4357.9859 16845.4480 298.4944 12487.4621 16882.3824 297.8314 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 2856.8710 3155.9896 3141.6418 276.8584 -38.6588 -927.2437 0.0000 4083.1076 4308.5782 16857.1440 295.1103 12548.5659 16893.0512 297.0614 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 2851.5091 3097.8190 3172.7304 275.4803 -40.1053 -928.3321 0.0000 4087.3248 4396.9728 16913.3991 301.1647 12516.4262 16953.1055 298.1959 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 2799.9434 3092.2887 3181.3414 301.3140 -39.3280 -878.1680 0.0000 4085.8692 4275.2960 16818.5568 292.8307 12543.2607 16857.3226 296.5913 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: 2462.46, 0.0140032/step Wall: 2477.65, 0.0140888/step, 0.125234 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170000 2811.4362 3094.8291 3190.5111 286.8478 -38.5870 -915.0389 0.0000 4078.4606 4363.3009 16871.7597 298.8584 12508.4588 16905.6276 297.0242 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 2841.7862 3075.3046 3189.7869 273.6677 -39.2795 -952.8241 0.0000 4079.4018 4340.9961 16808.8397 297.3307 12467.8436 16847.7687 297.1911 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 2872.3973 3085.8984 3154.0713 299.9241 -39.3366 -942.1990 0.0000 4076.5335 4344.0711 16851.3601 297.5413 12507.2890 16899.5885 296.7962 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 2829.7044 3094.8929 3159.0399 284.8964 -38.4605 -941.7278 0.0000 4079.8586 4421.5700 16889.7739 302.8495 12468.2039 16930.4237 297.0001 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 2826.5578 3114.9531 3181.3975 297.2959 -37.4730 -935.7705 0.0000 4083.4881 4309.8394 16840.2882 295.1967 12530.4488 16878.8030 298.6499 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 2812.4825 3153.4068 3172.1111 288.7386 -37.5560 -939.7304 0.0000 4083.4460 4354.9159 16887.8145 298.2841 12532.8986 16922.4144 297.0793 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 2857.9929 3115.9000 3180.0110 276.4584 -38.5441 -892.4562 0.0000 4078.6516 4323.6619 16901.6754 296.1434 12578.0136 16945.6584 298.0572 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 2843.4194 3196.1746 3186.1790 291.8596 -40.3371 -946.8601 0.0000 4074.9165 4346.4458 16951.7978 297.7040 12605.3520 16992.2820 299.7414 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 2851.7486 3042.7653 3176.8373 273.0307 -41.3666 -884.0940 0.0000 4067.2653 4450.8395 16937.0261 304.8543 12486.1865 16971.0044 301.9326 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 2858.0866 3174.0469 3144.4011 291.8503 -39.4265 -962.1727 0.0000 4062.9536 4341.9491 16871.6883 297.3960 12529.7392 16911.6249 300.1755 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: 2476.79, 0.0143292/step Wall: 2492.07, 0.0144182/step, 0.124157 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 171000 2801.7393 3126.9969 3145.0158 309.5921 -39.9056 -905.6074 0.0000 4065.8579 4396.7203 16900.4093 301.1474 12503.6891 16936.6622 298.2879 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 2848.0108 3092.3334 3144.0948 284.5249 -37.3210 -912.5088 0.0000 4080.4587 4338.2836 16837.8764 297.1449 12499.5928 16873.2719 298.4833 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 2853.3103 3215.9264 3196.3591 276.4941 -36.8353 -965.3436 0.0000 4084.1271 4321.9145 16945.9527 296.0237 12624.0382 16981.2053 297.6832 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 2883.6671 3141.8021 3213.1928 285.5611 -38.2000 -956.0459 0.0000 4085.1165 4304.3811 16919.4749 294.8228 12615.0937 16957.9867 299.4557 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 2767.5417 3144.9166 3192.3548 291.3501 -37.6614 -885.0076 0.0000 4077.4823 4357.1851 16908.1617 298.4395 12550.9765 16944.9594 298.5348 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 2807.7436 3127.2188 3181.6755 296.5654 -38.8801 -930.8691 0.0000 4084.1846 4374.0354 16901.6741 299.5937 12527.6387 16937.8696 298.5590 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 2924.6940 3088.3155 3198.8337 292.0102 -38.5773 -960.0874 0.0000 4080.1180 4295.7275 16881.0343 294.2301 12585.3068 16918.0089 298.2653 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 2840.7670 3098.7270 3199.6433 281.3861 -36.9331 -895.2648 0.0000 4066.8177 4282.5091 16837.6523 293.3247 12555.1432 16878.6264 297.0722 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 2809.4181 3165.9196 3152.1771 282.6082 -37.4029 -903.6888 0.0000 4059.2998 4352.5148 16880.8459 298.1197 12528.3310 16919.1169 297.9270 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 2825.4085 3129.8532 3184.6713 288.0604 -36.9371 -975.4427 0.0000 4063.5852 4342.3055 16821.5043 297.4204 12479.1989 16863.8422 298.0609 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: 2492.02, 0.0152224/step Wall: 2507.39, 0.0153207/step, 0.127673 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 172000 2852.0454 3086.9880 3136.7554 293.0417 -38.3471 -930.0292 0.0000 4069.3055 4387.4129 16857.1727 300.5100 12469.7597 16897.2860 297.5632 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 2829.3738 3156.4573 3173.7759 277.6606 -37.9645 -971.6248 0.0000 4077.2262 4376.3227 16881.2272 299.7503 12504.9045 16919.5389 297.5020 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 2830.0666 3116.7253 3185.6762 279.0287 -37.7141 -934.8721 0.0000 4078.5170 4385.3703 16902.7978 300.3700 12517.4275 16940.1465 299.2589 LDB: ============= START OF LOAD BALANCING ============== 2512.09 LDB: ============== END OF LOAD BALANCING =============== 2512.09 LDB: =============== DONE WITH MIGRATION ================ 2512.09 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 2872.0981 3154.8983 3162.3450 309.6110 -38.8811 -1002.4393 0.0000 4081.8971 4387.7505 16927.2795 300.5331 12539.5290 16966.9389 299.5059 LDB: ============= START OF LOAD BALANCING ============== 2513.64 LDB: ============== END OF LOAD BALANCING =============== 2513.64 LDB: =============== DONE WITH MIGRATION ================ 2513.64 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 2769.8205 3195.2257 3187.9908 303.1045 -38.3374 -965.9992 0.0000 4076.0497 4376.0764 16903.9309 299.7335 12527.8545 16942.2354 298.4439 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 2809.4263 3138.6609 3165.2804 283.1617 -38.5271 -917.3534 0.0000 4078.1151 4371.5886 16890.3525 299.4261 12518.7639 16930.6826 300.0692 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 2829.5558 3150.2599 3201.9855 304.6616 -38.1033 -924.5926 0.0000 4073.8117 4354.7893 16952.3679 298.2754 12597.5786 16985.1154 299.1920 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 2834.9643 3201.9459 3208.1244 289.9118 -39.0227 -926.1489 0.0000 4088.0427 4339.3302 16997.1476 297.2166 12657.8174 17035.2796 301.5093 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 2857.3781 3187.5001 3160.3384 307.9570 -39.2974 -945.3750 0.0000 4093.1047 4336.8694 16958.4752 297.0480 12621.6058 16998.5964 299.4966 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 2843.6462 3172.2446 3184.4128 297.6214 -38.8135 -917.6545 0.0000 4098.4216 4358.5706 16998.4492 298.5344 12639.8786 17039.6181 301.7919 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: 2507.09, 0.0150754/step Wall: 2522.56, 0.0151728/step, 0.122225 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 173000 2852.1206 3159.8582 3178.7175 279.4861 -37.8979 -951.0506 0.0000 4095.3402 4439.3770 17015.9511 304.0692 12576.5741 17054.6453 300.7560 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 2799.4284 3150.9590 3204.0907 291.9946 -38.1664 -928.8480 0.0000 4092.0453 4391.0806 16962.5842 300.7612 12571.5036 17001.0312 301.8500 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 2805.4778 3171.9226 3146.6529 308.7619 -40.5449 -952.2870 0.0000 4088.6032 4348.0177 16876.6041 297.8116 12528.5864 16920.9209 298.8806 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 2846.4844 3120.1540 3162.8130 281.3850 -40.7163 -948.0714 0.0000 4081.5762 4343.8226 16847.4475 297.5243 12503.6249 16887.9072 297.7348 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 2832.5161 3102.0135 3145.0971 279.5263 -41.0328 -909.7325 0.0000 4084.2182 4378.6524 16871.2582 299.9099 12492.6058 16914.0683 297.0923 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 2874.5286 3144.4792 3133.2191 284.2916 -40.1135 -949.9774 0.0000 4080.2290 4366.4849 16893.1415 299.0765 12526.6566 16929.5897 299.1927 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 2765.2050 3200.9760 3136.2808 300.8440 -39.8899 -878.8524 0.0000 4077.3790 4307.5262 16869.4687 295.0382 12561.9425 16905.6977 298.7148 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 2862.0967 3155.5824 3147.0337 287.7036 -39.7612 -972.2760 0.0000 4082.3461 4342.4239 16865.1492 297.4285 12522.7253 16906.0682 297.8222 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 2918.5347 3130.7716 3162.1412 291.8289 -41.0733 -991.2289 0.0000 4081.4541 4341.8521 16894.2805 297.3893 12552.4284 16928.4897 299.9298 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 2852.4686 3118.2901 3161.5178 271.4183 -41.0973 -926.4267 0.0000 4077.4735 4422.8683 16936.5126 302.9384 12513.6443 16976.7563 301.0308 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: 2521.21, 0.0141197/step Wall: 2536.77, 0.0142081/step, 0.110507 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 174000 2781.6135 3124.2129 3172.7419 306.6361 -42.8894 -866.6865 0.0000 4075.7618 4370.5518 16921.9421 299.3551 12551.3903 16955.5939 299.0898 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 2847.9746 3161.8496 3188.2614 282.5218 -40.9485 -960.2089 0.0000 4077.8379 4332.9794 16890.2674 296.7816 12557.2880 16930.1956 299.4640 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 2852.3807 3119.1539 3147.4448 273.7647 -41.6169 -918.0051 0.0000 4072.8680 4380.5376 16886.5278 300.0390 12505.9902 16928.4707 299.4467 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 2851.1263 3130.5209 3150.5049 288.9585 -40.8085 -930.0178 0.0000 4071.8073 4357.8749 16879.9666 298.4868 12522.0917 16921.4595 299.9031 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 2814.1613 3114.8247 3159.9184 287.5057 -40.6624 -862.1528 0.0000 4076.4588 4443.8296 16993.8832 304.3741 12550.0536 17033.8031 301.4959 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 2788.0076 3234.0294 3202.8578 293.5205 -41.9506 -959.2444 0.0000 4083.5387 4384.3426 16985.1016 300.2997 12600.7590 17024.8145 301.4044 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 2811.2770 3154.4880 3180.8621 289.8773 -40.4453 -970.3877 0.0000 4093.4974 4384.7121 16903.8809 300.3250 12519.1688 16941.3849 300.3371 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 2846.3232 3198.0280 3139.8925 283.2755 -39.6939 -988.6832 0.0000 4095.7555 4354.1791 16889.0767 298.2336 12534.8976 16927.9398 297.7341 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 2855.1877 3176.5702 3156.2545 268.4832 -40.2740 -940.8853 0.0000 4088.4761 4367.6165 16931.4289 299.1540 12563.8125 16970.8641 298.9981 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 2823.4935 3118.6819 3165.4587 293.1365 -39.0850 -901.0358 0.0000 4092.6888 4382.8366 16936.1752 300.1965 12553.3386 16972.3679 299.5927 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: 2536.41, 0.0152043/step Wall: 2552.07, 0.0153039/step, 0.114779 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 175000 2897.7558 3138.7967 3161.3605 281.1634 -39.5582 -976.4773 0.0000 4088.2671 4282.6118 16833.9198 293.3317 12551.3081 16871.2781 297.7216 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 2786.2976 3139.9046 3183.1091 295.8417 -38.6900 -938.2622 0.0000 4085.3852 4335.9546 16849.5406 296.9854 12513.5860 16888.7173 295.8455 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 2810.9388 3188.4047 3156.5514 291.3418 -40.8097 -1006.6015 0.0000 4088.6962 4339.6167 16828.1383 297.2362 12488.5216 16871.1825 297.7735 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 2830.7527 3190.3545 3146.4485 294.6520 -38.8666 -929.7430 0.0000 4092.7604 4256.0346 16842.3930 291.5114 12586.3584 16876.0053 296.5226 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 2801.7470 3127.8524 3128.2330 298.8489 -40.6482 -879.1284 0.0000 4086.5516 4346.8708 16870.3271 297.7331 12523.4562 16908.2756 297.7267 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 2813.0536 3090.9943 3144.1305 285.7463 -39.6418 -929.2485 0.0000 4086.0941 4374.3078 16825.4362 299.6123 12451.1285 16869.6212 297.3546 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 2822.5450 3212.0318 3127.3010 296.2148 -38.9595 -977.3784 0.0000 4087.2273 4284.5416 16813.5236 293.4639 12528.9820 16856.4119 297.2307 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 2842.1115 3149.0989 3132.2368 301.7707 -39.4299 -943.8833 0.0000 4082.0450 4307.5369 16831.4867 295.0390 12523.9498 16866.0153 296.5997 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 2772.9960 3154.8724 3120.9594 281.7470 -41.2963 -904.1364 0.0000 4085.4816 4331.6376 16802.2612 296.6897 12470.6237 16837.7956 298.3608 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 2794.3563 3126.9876 3160.7356 288.3713 -41.7822 -966.9606 0.0000 4083.1454 4362.7040 16807.5573 298.8175 12444.8533 16846.9493 297.6197 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: 2551.91, 0.015493/step Wall: 2567.67, 0.015595/step, 0.11263 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 176000 2865.4169 3131.0441 3141.0445 290.4119 -39.8997 -970.2956 0.0000 4077.9997 4235.8532 16731.5749 290.1291 12495.7217 16770.2944 294.9425 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 2825.7265 3081.8117 3142.5369 280.0036 -40.4505 -936.2116 0.0000 4076.1855 4246.1693 16675.7713 290.8357 12429.6020 16708.5184 293.1843 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 2864.8114 3111.1178 3144.2345 269.7396 -40.7991 -961.3231 0.0000 4091.8426 4243.3677 16722.9915 290.6438 12479.6238 16761.9619 292.7878 LDB: ============= START OF LOAD BALANCING ============== 2572.48 LDB: ============== END OF LOAD BALANCING =============== 2572.48 LDB: =============== DONE WITH MIGRATION ================ 2572.48 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 2863.2773 3075.2258 3128.2620 297.2933 -39.1208 -957.8068 0.0000 4086.5005 4267.9681 16721.5994 292.3287 12453.6313 16764.1460 293.4133 LDB: ============= START OF LOAD BALANCING ============== 2573.98 LDB: ============== END OF LOAD BALANCING =============== 2573.98 LDB: =============== DONE WITH MIGRATION ================ 2573.98 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 2820.6288 3158.7003 3123.7294 268.8982 -39.0708 -917.1756 0.0000 4087.2354 4220.7612 16723.7068 289.0954 12502.9456 16761.1115 291.8948 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 2779.0071 3120.5746 3134.8905 285.5129 -41.8270 -955.1693 0.0000 4089.0753 4357.3395 16769.4035 298.4501 12412.0641 16811.2647 293.3585 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 2819.7326 3116.8410 3123.7713 284.7321 -41.0686 -969.7310 0.0000 4093.8280 4313.0924 16741.1978 295.4195 12428.1054 16783.5062 293.4258 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 2865.1673 3139.8831 3161.5076 286.7984 -39.7811 -973.6071 0.0000 4096.9271 4247.5845 16784.4798 290.9326 12536.8953 16825.5343 293.6599 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 2831.8171 3133.0941 3128.8905 288.3369 -39.7927 -964.4289 0.0000 4106.0802 4358.0042 16842.0013 298.4956 12483.9972 16885.6379 294.8275 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 2797.0707 3136.9922 3158.5743 287.0502 -39.2318 -933.3638 0.0000 4105.8962 4311.1081 16824.0961 295.2836 12512.9880 16859.9759 295.8793 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: 2567.01, 0.0151047/step Wall: 2582.87, 0.015203/step, 0.105576 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 177000 2845.4892 3081.4191 3136.5512 276.1378 -40.1203 -935.1203 0.0000 4098.0410 4311.6333 16774.0308 295.3195 12462.3976 16806.1541 295.6870 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 2803.6346 3091.0214 3157.6263 277.5352 -39.9142 -911.9877 0.0000 4093.3012 4342.4009 16813.6176 297.4269 12471.2167 16856.4560 294.5976 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 2835.7554 3135.2336 3155.0999 287.9732 -40.0201 -928.8159 0.0000 4091.6724 4322.5044 16859.4028 296.0641 12536.8985 16890.7759 296.0498 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 2843.5351 3156.0000 3175.7357 287.6930 -40.2282 -961.0580 0.0000 4089.3505 4347.4322 16898.4603 297.7715 12551.0281 16940.4293 296.5488 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 2815.4988 3105.0480 3155.3306 263.9020 -40.0681 -925.3198 0.0000 4087.3927 4385.8853 16847.6694 300.4053 12461.7841 16891.6954 297.4845 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 2817.0203 3101.9334 3166.4903 290.4737 -38.8643 -915.3971 0.0000 4083.5907 4331.7499 16836.9969 296.6974 12505.2470 16877.4829 295.6973 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 2822.4331 3145.7300 3124.0549 292.0590 -40.8421 -928.5086 0.0000 4097.5126 4339.0782 16851.5172 297.1993 12512.4390 16890.6674 297.3716 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 2769.4666 3076.0045 3187.8864 277.0269 -40.0750 -921.3860 0.0000 4100.7338 4436.4662 16886.1235 303.8698 12449.6572 16926.1752 298.0842 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 2884.0368 3063.5670 3172.8883 269.0034 -39.1061 -926.8596 0.0000 4096.5737 4264.7540 16784.8576 292.1086 12520.1035 16823.0355 296.6082 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 2862.5486 3097.2802 3187.2127 301.7767 -36.7032 -915.2691 0.0000 4103.8149 4301.4345 16902.0953 294.6210 12600.6608 16937.9413 295.5251 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: 2581.14, 0.0141317/step Wall: 2597.09, 0.0142186/step, 0.0947909 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 178000 2836.3448 3114.3342 3173.0342 289.7409 -38.5824 -937.5938 0.0000 4095.0567 4345.0467 16877.3813 297.6081 12532.3346 16920.0275 298.7839 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 2863.8081 3157.2462 3158.5063 275.4002 -38.2085 -953.1874 0.0000 4083.5207 4278.4830 16825.5687 293.0489 12547.0857 16865.7368 297.7233 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 2851.7633 3136.0005 3193.5000 284.1966 -37.3334 -963.9593 0.0000 4078.1771 4303.0053 16845.3502 294.7286 12542.3449 16883.4067 296.8641 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 2874.1348 3111.1671 3141.9448 286.9892 -37.4952 -948.4658 0.0000 4087.6616 4317.0091 16832.9455 295.6877 12515.9364 16871.5781 294.7828 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 2825.9772 3130.6186 3139.5446 282.7010 -37.7684 -907.5415 0.0000 4085.3020 4313.5906 16832.4241 295.4536 12518.8335 16867.5778 296.5571 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 2881.6866 3107.4377 3163.8977 276.3775 -38.0487 -941.6348 0.0000 4080.2853 4317.7649 16847.7661 295.7395 12530.0012 16888.0658 297.0782 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 2855.2564 3135.0076 3206.6915 262.9174 -36.4955 -989.2590 0.0000 4080.7290 4356.5363 16871.3837 298.3951 12514.8474 16910.3936 297.8290 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 2818.9144 3130.0109 3176.9528 314.1740 -37.3525 -979.6226 0.0000 4072.1843 4341.5722 16836.8335 297.3702 12495.2613 16877.2257 298.2725 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 2773.0458 3044.4469 3200.5315 288.2154 -39.3911 -882.8381 0.0000 4076.6809 4302.1346 16762.8258 294.6689 12460.6912 16795.8155 295.4318 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 2839.6896 3130.2818 3202.0954 281.4067 -39.0043 -979.6260 0.0000 4092.2505 4286.4968 16813.5906 293.5978 12527.0938 16853.1344 294.9160 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: 2595.58, 0.0144318/step Wall: 2611.61, 0.0145208/step, 0.0927718 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 179000 2863.6284 3095.5951 3209.9893 275.2688 -40.9624 -988.6758 0.0000 4099.9960 4304.9529 16819.7922 294.8620 12514.8394 16860.3472 294.9322 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 2820.6872 3119.0367 3191.2183 288.3969 -40.9361 -944.2283 0.0000 4102.6678 4297.0395 16833.8818 294.3199 12536.8423 16877.5531 295.2592 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 2789.2221 3141.8199 3150.5286 299.2856 -40.0964 -915.2972 0.0000 4105.7365 4367.5516 16898.7507 299.1496 12531.1991 16935.1578 296.3561 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 2777.1997 3197.9532 3167.8389 272.4973 -40.0957 -947.5577 0.0000 4106.5992 4318.3380 16852.7729 295.7788 12534.4349 16894.6151 298.2713 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 2905.7243 3097.3279 3159.8678 301.7325 -40.7306 -990.9654 0.0000 4097.4026 4337.1149 16867.4739 297.0649 12530.3590 16905.1907 297.4275 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 2869.6363 3105.9904 3139.2681 278.4745 -41.6653 -959.0389 0.0000 4100.9278 4332.3069 16825.8997 296.7355 12493.5929 16868.0806 296.4260 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 2790.4227 3168.4680 3153.4900 292.0272 -40.4610 -972.8961 0.0000 4102.6177 4400.9133 16894.5819 301.4346 12493.6685 16935.5132 296.9033 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 2856.2439 3144.4447 3167.1411 274.4059 -39.8222 -901.6652 0.0000 4104.3580 4372.9179 16978.0241 299.5171 12605.1062 17017.1531 299.6037 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 2862.6525 3190.8567 3156.0243 300.4558 -41.0933 -953.8438 0.0000 4108.4878 4423.8619 17047.4019 303.0065 12623.5399 17084.9996 303.1518 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 2872.1831 3170.0301 3183.8544 310.0822 -39.6961 -967.7712 0.0000 4105.5224 4388.8809 17023.0859 300.6105 12634.2050 17068.3002 302.8382 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: 2609.82, 0.0142481/step Wall: 2625.95, 0.0143367/step, 0.0876134 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180000 2878.0418 3130.3810 3157.8574 273.2331 -39.7559 -875.0989 0.0000 4096.2277 4424.4973 17045.3837 303.0500 12620.8863 17079.3153 303.0004 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 2869.2991 3146.4868 3165.7647 278.9817 -38.9899 -947.2456 0.0000 4104.7782 4446.9341 17026.0090 304.5868 12579.0749 17073.3979 301.2643 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 2803.1991 3154.5247 3170.8107 292.8843 -40.1160 -874.6919 0.0000 4105.9334 4402.9907 17015.5349 301.5769 12612.5442 17055.1427 300.7545 LDB: ============= START OF LOAD BALANCING ============== 2630.2 LDB: ============== END OF LOAD BALANCING =============== 2630.2 LDB: =============== DONE WITH MIGRATION ================ 2630.2 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 2854.3172 3140.4721 3194.1639 311.4017 -41.2209 -935.2317 0.0000 4101.0430 4380.3204 17005.2656 300.0242 12624.9453 17047.2798 302.1165 LDB: ============= START OF LOAD BALANCING ============== 2631.59 LDB: ============== END OF LOAD BALANCING =============== 2631.59 LDB: =============== DONE WITH MIGRATION ================ 2631.59 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 2875.7554 3190.1824 3147.7314 279.6284 -40.7668 -983.1215 0.0000 4100.6246 4434.9614 17004.9953 303.7667 12570.0339 17044.5121 301.3629 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 2894.5444 3156.5620 3145.9610 291.6598 -41.4519 -948.7741 0.0000 4097.6130 4421.6782 17017.7923 302.8569 12596.1142 17060.5345 302.7249 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 2903.8345 3134.2376 3155.6202 307.0267 -40.5940 -950.9477 0.0000 4104.4198 4449.8788 17063.4759 304.7885 12613.5971 17103.7083 303.3250 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 2917.2937 3105.2547 3182.9717 281.9365 -40.0243 -940.1213 0.0000 4101.5090 4386.5302 16995.3504 300.4495 12608.8202 17040.5876 301.5585 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 2846.4572 3075.0693 3186.6324 298.3620 -40.4367 -935.5467 0.0000 4104.0535 4408.1197 16942.7106 301.9282 12534.5909 16981.9368 300.8068 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 2832.4311 3070.6042 3180.1061 280.6036 -39.8877 -931.6002 0.0000 4109.4220 4383.3236 16885.0027 300.2299 12501.6791 16925.1340 298.5951 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: 2623.79, 0.0139687/step Wall: 2640.01, 0.0140572/step, 0.0820003 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 181000 2795.9636 3147.5297 3171.6316 270.8102 -39.6431 -938.0277 0.0000 4111.8806 4354.9541 16875.0990 298.2867 12520.1449 16914.5406 296.0827 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 2827.6266 3155.2335 3158.1987 280.1419 -39.6700 -950.6024 0.0000 4109.4821 4369.1176 16909.5280 299.2568 12540.4104 16946.9009 298.1612 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 2872.6902 3124.5104 3204.2295 271.1890 -39.1292 -993.5083 0.0000 4106.6884 4449.8263 16996.4963 304.7849 12546.6700 17037.2514 299.8433 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 2857.9977 3064.7091 3178.4213 292.6594 -39.3923 -942.4912 0.0000 4107.4434 4463.5411 16982.8885 305.7242 12519.3473 17022.8096 300.6055 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 2842.2029 3128.8141 3193.9445 276.9789 -39.5923 -870.3179 0.0000 4108.8056 4417.8423 17058.6781 302.5942 12640.8358 17095.6049 301.6280 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 2824.0283 3139.4481 3188.0208 315.8218 -39.0883 -941.0455 0.0000 4109.9195 4386.0841 16983.1889 300.4189 12597.1047 17022.2002 303.3829 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 2853.6236 3104.0472 3168.5039 275.8746 -39.3507 -905.0611 0.0000 4104.6839 4417.8900 16980.2114 302.5974 12562.3214 17015.8323 300.6199 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 2893.5759 3147.5589 3184.6323 291.3992 -38.8291 -947.3312 0.0000 4089.4409 4385.1689 17005.6157 300.3563 12620.4468 17044.1214 300.5471 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 2865.4602 3145.8398 3193.9901 298.4804 -38.3201 -941.7577 0.0000 4082.5608 4347.3172 16953.5705 297.7636 12606.2533 16996.5100 299.7474 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 2831.4044 3189.5480 3172.5105 302.0701 -38.7090 -937.8688 0.0000 4080.7180 4381.1485 16980.8216 300.0809 12599.6731 17023.9361 300.7441 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: 2637.75, 0.0139537/step Wall: 2654.05, 0.0140412/step, 0.0780069 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 182000 2833.0856 3148.8961 3170.4334 298.1459 -40.3258 -901.0062 0.0000 4082.0411 4377.6107 16968.8809 299.8386 12591.2702 16998.5710 301.6972 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 2835.8789 3130.7935 3169.8251 302.5741 -38.9451 -914.3486 0.0000 4085.0330 4366.7798 16937.5906 299.0967 12570.8109 16979.2452 301.3540 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 2846.9700 3101.9538 3206.8275 272.8650 -38.6583 -960.3768 0.0000 4084.9545 4368.1127 16882.6484 299.1880 12514.5356 16928.7391 299.6389 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 2837.8742 3139.1476 3237.2896 268.2642 -38.8741 -974.7641 0.0000 4086.5215 4316.9199 16872.3788 295.6816 12555.4589 16910.7096 297.2266 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 2837.8012 3138.4909 3215.9835 286.1641 -39.3000 -984.2148 0.0000 4088.1380 4409.9608 16953.0237 302.0543 12543.0629 16992.7872 299.2041 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 2836.8887 3084.4266 3202.9189 285.1897 -38.2272 -897.3553 0.0000 4097.2317 4316.1847 16887.2579 295.6313 12571.0731 16925.0768 299.7780 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 2840.9643 3115.0074 3172.7623 303.0764 -39.1658 -971.0269 0.0000 4098.4966 4403.7033 16923.8175 301.6257 12520.1142 16965.9342 299.4930 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 2877.5648 3150.1618 3190.0173 298.8741 -40.0606 -956.5883 0.0000 4102.4843 4262.9659 16885.4194 291.9861 12622.4534 16921.4738 298.8033 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 2872.8840 3096.0080 3198.8768 298.9277 -39.7186 -966.3294 0.0000 4104.3709 4330.4944 16895.5138 296.6114 12565.0194 16932.7657 297.7322 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 2832.2975 3188.1274 3181.5146 300.0317 -38.3654 -982.4249 0.0000 4100.0497 4395.4865 16976.7170 301.0629 12581.2306 17018.5745 298.4646 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: 2651.94, 0.0141933/step Wall: 2668.33, 0.0142819/step, 0.0753765 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 183000 2872.6606 3119.7275 3164.8253 297.9873 -38.8638 -928.6516 0.0000 4092.7072 4383.2711 16963.6637 300.2263 12580.3926 17007.5201 302.9063 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 2880.6001 3113.1074 3199.1740 307.7736 -38.8153 -935.8604 0.0000 4091.8306 4380.1728 16997.9828 300.0141 12617.8100 17036.1086 300.9602 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 2868.7973 3153.3230 3181.2118 303.9627 -38.5327 -979.0040 0.0000 4094.0187 4384.5351 16968.3120 300.3128 12583.7769 17011.4960 301.2975 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 2861.6469 3126.6009 3181.1619 290.3826 -39.7978 -984.7555 0.0000 4092.0520 4446.9728 16974.2638 304.5894 12527.2910 17019.1062 301.7664 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 2857.2336 3166.2174 3170.7482 295.5263 -38.1950 -945.2668 0.0000 4088.1887 4322.0101 16916.4623 296.0303 12594.4522 16956.7508 301.1241 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 2866.4379 3074.5299 3201.4839 286.1470 -38.2444 -971.8943 0.0000 4083.9398 4311.6303 16814.0301 295.3193 12502.3998 16850.6627 297.7723 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 2841.7026 3070.0999 3205.0893 314.4025 -37.5212 -981.0100 0.0000 4084.9276 4370.6764 16868.3671 299.3636 12497.6908 16911.6894 297.9207 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 2756.8867 3097.3208 3195.9775 298.3652 -38.8304 -914.1304 0.0000 4090.8053 4387.1138 16873.5086 300.4895 12486.3948 16915.6445 297.5023 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 2912.4379 3086.6918 3225.9463 288.6570 -38.0851 -967.6267 0.0000 4091.2923 4349.3043 16948.6178 297.8998 12599.3135 16992.1430 299.8713 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 2868.5545 3145.8722 3189.4286 295.9492 -37.9079 -986.4415 0.0000 4090.6592 4358.4697 16924.5839 298.5275 12566.1143 16963.6935 299.5405 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: 2666.09, 0.0141536/step Wall: 2682.57, 0.0142391/step, 0.0711953 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 184000 2774.3764 3104.8013 3190.8003 292.0802 -39.7627 -947.6352 0.0000 4088.8810 4369.0646 16832.6060 299.2532 12463.5413 16871.3340 297.6502 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 2817.2365 3036.6853 3181.9594 304.9638 -39.7866 -933.3068 0.0000 4082.4266 4354.4795 16804.6576 298.2542 12450.1781 16847.9095 295.8403 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 2823.1074 3089.1889 3179.5700 293.2850 -38.9189 -903.9497 0.0000 4080.7990 4323.9828 16847.0645 296.1654 12523.0817 16888.1668 295.9593 LDB: ============= START OF LOAD BALANCING ============== 2686.93 LDB: ============== END OF LOAD BALANCING =============== 2686.93 LDB: =============== DONE WITH MIGRATION ================ 2686.93 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 2859.0071 3091.5309 3181.3081 288.0091 -39.4861 -910.1029 0.0000 4075.2438 4270.2679 16815.7779 292.4863 12545.5101 16856.6495 296.4701 LDB: ============= START OF LOAD BALANCING ============== 2688.35 LDB: ============== END OF LOAD BALANCING =============== 2688.35 LDB: =============== DONE WITH MIGRATION ================ 2688.35 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 2775.1080 3121.6705 3173.4059 279.5568 -38.0702 -954.0386 0.0000 4072.6430 4428.8583 16859.1337 303.3487 12430.2754 16903.8580 298.4025 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 2840.5166 3159.0877 3175.1367 282.3116 -38.7603 -960.4905 0.0000 4081.9139 4330.7949 16870.5106 296.6320 12539.7157 16911.8380 296.1855 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 2811.8552 3151.2888 3189.5255 282.4727 -39.3854 -991.4444 0.0000 4086.8049 4398.9574 16890.0748 301.3007 12491.1174 16927.4159 298.9428 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 2856.8123 3161.1692 3190.4330 277.1898 -38.6838 -961.8358 0.0000 4085.3337 4363.5994 16934.0179 298.8789 12570.4185 16975.0206 298.4883 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 2918.1516 3141.7821 3200.2204 277.6725 -38.9296 -939.3083 0.0000 4085.3684 4299.7391 16944.6961 294.5049 12644.9570 16979.2322 302.1666 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 2819.1974 3206.6119 3161.3409 297.5118 -38.9227 -975.9017 0.0000 4088.5532 4302.2678 16860.6586 294.6780 12558.3909 16898.5073 299.9436 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: 2680.13, 0.0140329/step Wall: 2696.68, 0.0141167/step, 0.066662 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 185000 2834.0663 3081.6015 3158.5335 304.2866 -40.1024 -925.3420 0.0000 4086.4572 4359.0696 16858.5702 298.5686 12499.5006 16896.2867 297.1260 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 2845.9227 3157.0376 3188.4272 286.0745 -39.7566 -969.8724 0.0000 4081.4315 4323.0603 16872.3249 296.1022 12549.2646 16911.1357 296.2028 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 2909.1395 3036.1666 3187.1005 306.1699 -40.2984 -953.4928 0.0000 4080.1348 4321.1785 16846.0986 295.9733 12524.9202 16886.4121 296.2059 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 2826.2436 3161.9798 3163.1149 306.2843 -39.6706 -994.2963 0.0000 4082.7301 4368.2702 16874.6560 299.1988 12506.3858 16915.0424 298.1743 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 2814.7332 3130.7255 3183.1963 291.0724 -38.9354 -935.7663 0.0000 4075.9307 4416.0546 16937.0110 302.4717 12520.9564 16977.7315 300.6370 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 2856.7045 3157.5619 3165.6816 297.0552 -40.0155 -965.4336 0.0000 4086.0495 4409.9820 16967.5856 302.0558 12557.6036 17011.7690 301.4699 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 2833.3167 3140.6491 3185.5999 280.9160 -39.6608 -927.2293 0.0000 4087.3900 4385.5239 16946.5053 300.3806 12560.9814 16983.7874 301.4315 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 2878.4127 3171.3539 3182.0089 307.2058 -39.9714 -951.5235 0.0000 4094.7483 4374.7237 17016.9584 299.6408 12642.2347 17059.3411 300.4720 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 2814.3353 3071.9145 3142.7172 287.1301 -40.7058 -884.5142 0.0000 4097.8917 4460.6679 16949.4367 305.5275 12488.7688 16988.8519 301.9670 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 2899.0788 3064.1866 3198.8946 289.4712 -41.4457 -954.8921 0.0000 4096.6941 4357.6966 16909.6842 298.4746 12551.9876 16952.8138 300.9719 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: 2694.11, 0.0139822/step Wall: 2710.75, 0.0140679/step, 0.0625238 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 186000 2849.8608 3108.5576 3162.8424 301.4003 -39.5806 -824.8883 0.0000 4096.2349 4270.7706 16925.1977 292.5207 12654.4271 16960.4113 298.2192 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 2867.3739 3050.8917 3167.8406 284.3095 -39.8268 -887.6626 0.0000 4103.2250 4400.2156 16946.3669 301.3869 12546.1513 16987.9647 299.9355 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 2840.9911 3123.7077 3197.8919 282.4607 -38.5201 -923.5533 0.0000 4105.0799 4358.7545 16946.8126 298.5470 12588.0580 16985.8423 301.0601 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 2898.8313 3049.9074 3142.6738 296.0010 -37.5577 -923.0853 0.0000 4109.6831 4388.7002 16925.1537 300.5981 12536.4535 16965.9073 300.5230 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 2846.9745 3116.1930 3161.6341 309.5711 -38.8739 -919.1943 0.0000 4114.7050 4358.7442 16949.7536 298.5463 12591.0094 16990.2258 299.1545 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 2926.6699 3118.9499 3155.4781 293.1759 -38.6438 -978.7449 0.0000 4121.3119 4375.2873 16973.4845 299.6794 12598.1972 17011.1136 300.1810 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 2943.4490 3111.1941 3149.9409 266.9978 -39.2226 -954.4345 0.0000 4114.2265 4349.9948 16942.1460 297.9470 12592.1512 16987.1954 301.4266 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 2870.1242 3167.6302 3161.6477 291.3421 -38.6358 -925.2376 0.0000 4098.5327 4387.6455 17013.0490 300.5259 12625.4035 17048.0533 300.0863 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 2872.3951 3140.2112 3167.6442 290.9776 -39.5229 -885.8800 0.0000 4089.1431 4352.8242 16987.7926 298.1408 12634.9684 17023.5176 301.5551 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 2891.5258 3100.1198 3144.2479 285.0158 -39.0947 -896.7083 0.0000 4085.6270 4485.2052 17055.9384 307.2081 12570.7332 17100.5408 302.7865 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: 2709.47, 0.0153655/step Wall: 2726.21, 0.0154616/step, 0.0644234 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 187000 2915.3012 3168.4604 3157.8849 296.6420 -39.4525 -956.4510 0.0000 4082.4714 4396.2716 17021.1279 301.1167 12624.8563 17059.3475 302.9124 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 2918.4721 3174.9847 3162.4424 290.7915 -40.6130 -898.0030 0.0000 4078.9457 4336.7103 17023.7307 297.0371 12687.0203 17063.8350 301.9467 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 2929.2170 3123.0369 3157.8849 291.0995 -40.0823 -981.7167 0.0000 4086.5049 4458.5125 17024.4567 305.3798 12565.9442 17061.9529 303.3894 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 2876.5591 3170.9494 3162.8291 293.8856 -40.3371 -921.4205 0.0000 4084.3012 4437.2795 17064.0463 303.9255 12626.7668 17111.5930 305.0171 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 2832.0031 3149.5252 3180.8582 294.5325 -38.6508 -928.7552 0.0000 4083.7576 4415.7787 16989.0493 302.4528 12573.2706 17023.8551 303.8148 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 2885.2702 3105.4519 3173.0437 303.9387 -38.1362 -936.9323 0.0000 4073.3516 4466.4985 17032.4861 305.9268 12565.9876 17070.1863 303.7783 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 2902.5284 3145.2687 3183.8039 290.7391 -38.5087 -989.3406 0.0000 4076.1150 4373.8277 16944.4336 299.5795 12570.6059 16988.2758 302.5025 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 2884.2557 3098.1787 3156.6864 298.0162 -38.0346 -987.9916 0.0000 4089.5018 4390.8881 16891.5006 300.7480 12500.6126 16936.6670 299.3908 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 2837.8155 3176.1494 3135.9627 294.7825 -37.9547 -931.9566 0.0000 4101.3001 4386.1920 16962.2908 300.4263 12576.0988 17002.1384 299.1381 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 2857.9406 3212.5465 3165.4431 289.1716 -37.8004 -969.5522 0.0000 4103.9446 4368.2675 16989.9612 299.1986 12621.6937 17026.4862 301.7695 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: 2723.53, 0.014054/step Wall: 2740.36, 0.0141412/step, 0.0549935 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 188000 2875.2039 3179.1972 3168.0384 281.4388 -39.9052 -930.9049 0.0000 4105.1806 4447.4358 17085.6846 304.6211 12638.2488 17122.7788 303.6323 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 2900.5138 3167.8546 3162.1060 306.6572 -39.9527 -929.3183 0.0000 4106.4362 4442.7679 17117.0647 304.3014 12674.2968 17158.0750 306.1206 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 2914.5039 3219.2808 3185.2042 294.8197 -40.3862 -956.4196 0.0000 4101.5895 4406.2567 17124.8490 301.8006 12718.5923 17164.3156 305.6416 LDB: ============= START OF LOAD BALANCING ============== 2744.78 LDB: ============== END OF LOAD BALANCING =============== 2744.78 LDB: =============== DONE WITH MIGRATION ================ 2744.78 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 2879.2294 3144.0414 3196.6097 300.3555 -38.9234 -927.8034 0.0000 4099.5732 4460.7084 17113.7908 305.5302 12653.0824 17155.2568 305.8404 LDB: ============= START OF LOAD BALANCING ============== 2746.22 LDB: ============== END OF LOAD BALANCING =============== 2746.22 LDB: =============== DONE WITH MIGRATION ================ 2746.22 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 2913.9247 3174.6359 3197.4208 287.3304 -39.8773 -934.5846 0.0000 4110.3651 4379.0918 17088.3068 299.9400 12709.2151 17126.7306 305.1128 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 2916.1072 3182.1003 3161.7541 292.0520 -39.2487 -925.8977 0.0000 4107.5883 4411.1723 17105.6278 302.1373 12694.4555 17144.6249 305.9963 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 2867.7859 3160.0843 3171.7788 285.9017 -39.4993 -951.5036 0.0000 4109.0964 4464.2744 17067.9185 305.7745 12603.6442 17110.9352 305.6191 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 2896.8993 3154.5033 3165.8332 292.0096 -38.4955 -974.9928 0.0000 4115.4624 4402.8750 17014.0945 301.5690 12611.2195 17052.9259 304.0267 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 2872.7717 3151.6955 3193.8770 276.7653 -40.0650 -970.1609 0.0000 4107.8933 4396.1149 16988.8918 301.1060 12592.7769 17031.2539 301.7081 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 2889.8170 3146.1988 3157.3736 295.8042 -38.3002 -980.5528 0.0000 4110.0728 4323.8237 16904.2372 296.1545 12580.4135 16946.9586 300.2036 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: 2738.33, 0.0147989/step Wall: 2755.24, 0.0148896/step, 0.0537681 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 189000 2878.0419 3100.3492 3185.7904 287.9823 -38.4158 -931.6579 0.0000 4109.7032 4409.8208 17001.6141 302.0448 12591.7933 17041.3226 300.2183 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 2845.7476 3110.0173 3178.6639 285.3783 -40.5096 -952.0467 0.0000 4106.6393 4421.8676 16955.7578 302.8699 12533.8902 16997.3517 300.1993 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 2840.5789 3125.1142 3206.4471 269.9529 -40.1332 -947.1770 0.0000 4096.0172 4467.1864 17017.9864 305.9739 12550.8000 17058.6972 300.5066 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 2852.2196 3071.5609 3220.3994 285.8677 -40.3493 -907.1749 0.0000 4090.0062 4399.1066 16971.6360 301.3109 12572.5295 17019.9971 301.3019 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 2873.7820 3141.6677 3205.2265 285.1417 -41.0858 -948.2746 0.0000 4098.4909 4321.3981 16936.3464 295.9884 12614.9483 16977.3328 300.2539 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 2810.0969 3156.0655 3188.4884 296.8167 -40.0237 -943.0015 0.0000 4096.8749 4379.3596 16944.6768 299.9583 12565.3173 16983.7865 300.1748 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 2862.6886 3132.2341 3173.9373 286.3913 -39.2535 -938.3123 0.0000 4101.6282 4351.0235 16930.3372 298.0175 12579.3137 16966.5800 299.9233 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 2880.7220 3094.5709 3205.7811 282.4459 -40.1581 -903.5567 0.0000 4104.3897 4324.9822 16949.1769 296.2338 12624.1948 16985.6651 300.8310 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 2746.4312 3110.2088 3207.5964 263.9850 -39.8923 -868.6402 0.0000 4101.8686 4376.1979 16897.7553 299.7418 12521.5574 16929.0628 298.4041 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 2856.7537 3098.9590 3189.9408 285.6285 -38.2352 -965.6629 0.0000 4102.1130 4385.4077 16914.9046 300.3726 12529.4969 16958.2676 299.8808 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: 2754.34, 0.0160166/step Wall: 2771.36, 0.0161163/step, 0.053721 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190000 2856.8875 3099.1835 3170.8489 301.0343 -38.1043 -961.7996 0.0000 4096.2041 4368.3401 16892.5945 299.2036 12524.2544 16937.8077 299.2195 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 2880.3513 3180.9637 3186.8299 284.8141 -40.8744 -988.8815 0.0000 4096.0891 4405.9369 17005.2291 301.7787 12599.2922 17049.2770 301.0948 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 2824.4243 3174.8701 3162.8477 308.3926 -39.3111 -928.5259 0.0000 4100.5207 4442.8335 17046.0519 304.3059 12603.2184 17082.8926 302.6578 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 2895.3683 3217.2754 3195.2670 291.4851 -40.1403 -928.1407 0.0000 4107.0246 4417.2691 17155.4086 302.5549 12738.1394 17191.4579 305.6301 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 2867.6060 3216.2373 3171.8421 284.9238 -39.6609 -928.8463 0.0000 4104.0349 4390.3898 17066.5267 300.7139 12676.1369 17107.0847 306.3543 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 2880.0117 3117.4983 3163.3869 309.1891 -40.7855 -929.2856 0.0000 4105.1344 4381.3150 16986.4643 300.0923 12605.1493 17026.1706 302.5630 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 2801.1387 3119.6569 3184.7287 302.8221 -39.5470 -923.2667 0.0000 4100.5566 4343.5868 16889.6761 297.5081 12546.0893 16924.0267 298.5419 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 2902.8761 3119.7287 3176.2571 302.9214 -38.1958 -975.5811 0.0000 4105.0201 4332.0008 16925.0273 296.7146 12593.0265 16961.7911 299.0425 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 2865.1357 3143.0915 3163.1763 289.1855 -37.7232 -932.7083 0.0000 4101.8722 4370.1458 16962.1756 299.3273 12592.0298 16998.8667 298.7665 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 2889.8587 3156.7623 3189.3423 297.7041 -39.1579 -993.1902 0.0000 4103.5540 4327.4570 16932.3304 296.4034 12604.8733 16970.2754 300.4799 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: 2770.22, 0.0158807/step Wall: 2787.34, 0.0159826/step, 0.0488358 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 191000 2830.7863 3144.6909 3192.9645 285.1794 -40.6917 -915.3360 0.0000 4100.9780 4305.0242 16903.5957 294.8669 12598.5715 16942.1766 297.9813 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 2876.4139 3127.7810 3181.1619 286.1223 -40.4838 -947.9584 0.0000 4103.0716 4302.6363 16888.7448 294.7033 12586.1086 16926.0254 298.7915 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 2816.7733 3143.2604 3192.1315 284.7311 -41.5996 -936.9294 0.0000 4114.5320 4418.3655 16991.2645 302.6300 12572.8991 17029.8067 299.6982 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 2868.6530 3118.9439 3159.2299 293.3790 -39.7890 -926.9992 0.0000 4113.3867 4387.2506 16974.0549 300.4988 12586.8042 17018.7514 301.1276 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 2910.7644 3095.5129 3112.5433 303.6972 -38.7876 -904.1797 0.0000 4114.5417 4306.3519 16900.4440 294.9578 12594.0922 16937.4718 300.2742 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 2825.8324 3214.3350 3197.6624 269.4814 -39.0071 -961.4434 0.0000 4119.4736 4262.8235 16889.1579 291.9764 12626.3343 16923.2988 296.4560 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 2817.1897 3116.5212 3183.4644 291.2741 -38.1687 -954.2853 0.0000 4108.4501 4367.2466 16891.6921 299.1287 12524.4455 16934.4643 297.9891 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 2822.5528 3143.8034 3167.2752 276.8241 -38.7757 -944.0086 0.0000 4105.5827 4416.5016 16949.7554 302.5023 12533.2537 16990.0099 299.0017 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 2793.4380 3152.9226 3163.5064 285.2045 -39.3671 -932.9166 0.0000 4104.6820 4373.0238 16900.4937 299.5244 12527.4699 16938.5935 299.0557 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 2880.3982 3119.7545 3144.4368 295.3343 -39.2261 -920.7383 0.0000 4104.4495 4325.1762 16909.5851 296.2471 12584.4088 16952.1528 299.2202 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: 2784.29, 0.0140663/step Wall: 2801.5, 0.0141534/step, 0.039315 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 192000 2843.5790 3156.3735 3164.4432 278.1691 -38.9435 -973.1473 0.0000 4110.2806 4343.5988 16884.3534 297.5090 12540.7546 16924.2030 298.4743 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 2899.9954 3135.7850 3153.1965 272.3780 -37.0440 -969.4762 0.0000 4104.7693 4358.5079 16918.1118 298.5301 12559.6039 16958.2751 300.0678 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 2826.3132 3106.4078 3166.4761 290.8547 -36.8569 -884.2844 0.0000 4104.0712 4344.2015 16917.1832 297.5502 12572.9817 16948.2163 299.1445 LDB: ============= START OF LOAD BALANCING ============== 2806 LDB: ============== END OF LOAD BALANCING =============== 2806 LDB: =============== DONE WITH MIGRATION ================ 2806 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 2859.6282 3111.3330 3200.5967 274.3030 -37.2090 -962.3696 0.0000 4093.8050 4440.3622 16980.4496 304.1366 12540.0874 17020.6895 299.3880 LDB: ============= START OF LOAD BALANCING ============== 2807.45 LDB: ============== END OF LOAD BALANCING =============== 2807.45 LDB: =============== DONE WITH MIGRATION ================ 2807.45 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 2929.3593 3085.1193 3145.5016 308.0595 -38.5869 -951.0705 0.0000 4101.1243 4383.0397 16962.5464 300.2104 12579.5067 16999.5287 302.5834 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 2854.4136 3139.7174 3180.6835 270.2225 -39.0101 -951.3822 0.0000 4107.8056 4401.5397 16963.9901 301.4775 12562.4504 17011.1713 300.8440 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 2777.3288 3160.6393 3198.5929 272.3874 -40.6324 -946.4949 0.0000 4105.1241 4405.0514 16931.9965 301.7181 12526.9451 16973.4668 300.2176 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 2846.5282 3112.4017 3198.6401 298.9996 -38.0500 -935.4042 0.0000 4097.2859 4278.7320 16859.1333 293.0660 12580.4013 16894.7567 298.7206 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 2852.7547 3088.3964 3193.8489 277.3886 -38.8373 -972.4342 0.0000 4095.5755 4383.1470 16879.8395 300.2178 12496.6925 16920.2901 298.5191 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 2875.2175 3178.8474 3173.2727 289.5309 -38.4781 -1003.2163 0.0000 4099.2388 4302.4717 16876.8846 294.6920 12574.4130 16911.2727 299.4296 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: 2798.63, 0.0143416/step Wall: 2815.93, 0.0144312/step, 0.0360779 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 193000 2898.3844 3133.0077 3170.7384 283.9336 -37.2148 -1005.7828 0.0000 4104.5747 4332.5438 16880.1848 296.7518 12547.6411 16923.7237 298.0141 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 2769.5994 3141.9902 3200.0543 277.5539 -36.6319 -931.0398 0.0000 4109.0328 4363.2385 16893.7975 298.8542 12530.5590 16934.2287 297.6408 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 2824.6285 3175.3889 3161.8071 296.2220 -36.9675 -967.5392 0.0000 4113.2761 4371.1263 16937.9421 299.3944 12566.8159 16975.6304 298.9582 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 2833.3413 3145.5608 3174.6837 295.9480 -36.7307 -942.8081 0.0000 4111.1298 4373.1941 16954.3188 299.5361 12581.1248 16991.3968 300.3987 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 2854.7205 3159.8616 3168.1675 303.8910 -37.3785 -962.3864 0.0000 4103.5347 4401.4260 16991.8364 301.4698 12590.4104 17030.9327 299.8471 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 2832.5657 3185.0127 3164.0512 280.0568 -36.9489 -936.5590 0.0000 4105.8726 4381.8612 16975.9124 300.1297 12594.0512 17017.3153 301.3845 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 2830.3395 3107.2314 3144.3268 296.8793 -37.2379 -916.8589 0.0000 4107.9200 4468.9533 17001.5535 306.0950 12532.6002 17038.7108 301.6793 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 2842.0527 3183.4268 3147.5412 312.4405 -37.0835 -995.8002 0.0000 4108.1135 4439.7696 17000.4605 304.0961 12560.6909 17043.6925 301.5681 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 2885.3389 3102.6493 3205.9527 286.0805 -38.0200 -955.6033 0.0000 4113.1683 4436.3619 17035.9283 303.8626 12599.5664 17079.4745 302.3114 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 2877.5342 3166.3177 3207.6304 279.4330 -37.7086 -959.7999 0.0000 4114.8402 4388.0389 17036.2860 300.5528 12648.2471 17075.0439 303.0947 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: 2813.1, 0.0144684/step Wall: 2830.49, 0.0145599/step, 0.0323553 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 194000 2852.7973 3182.2244 3198.0611 293.0164 -37.8666 -951.2811 0.0000 4111.5320 4292.6625 16941.1459 294.0202 12648.4834 16979.3813 300.7051 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 2831.0271 3146.8405 3180.6011 282.2947 -37.8434 -951.9994 0.0000 4110.9706 4303.3572 16865.2484 294.7527 12561.8912 16905.2246 299.3608 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 2862.3662 3139.2644 3174.2972 275.6931 -36.5666 -970.6900 0.0000 4110.2849 4370.9257 16925.5748 299.3807 12554.6491 16963.4468 297.4240 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 2863.1108 3171.3618 3179.7256 277.3174 -37.0743 -971.4378 0.0000 4107.8287 4373.6190 16964.4513 299.5652 12590.8323 17005.0265 300.4710 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 2774.1923 3156.4291 3171.4560 266.7508 -39.4986 -953.0828 0.0000 4107.9385 4419.2006 16903.3859 302.6872 12484.1853 16949.7786 300.7503 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 2751.7832 3127.9830 3195.4270 275.5887 -37.4967 -912.5861 0.0000 4104.7282 4356.3419 16861.7692 298.3818 12505.4273 16900.5499 297.2549 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 2851.9053 3099.7954 3186.6503 295.7760 -37.2459 -952.4728 0.0000 4106.0139 4308.6590 16859.0811 295.1158 12550.4221 16898.0830 295.7565 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 2791.5140 3111.3933 3157.7500 290.2735 -36.7737 -941.8036 0.0000 4114.6774 4329.7026 16816.7334 296.5572 12487.0308 16854.2470 296.5223 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 2818.1109 3036.7640 3193.7559 286.8704 -37.7157 -912.9567 0.0000 4120.6921 4328.3298 16833.8506 296.4631 12505.5209 16873.3698 295.5282 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 2770.1924 3163.0148 3164.1837 269.3828 -37.8467 -892.0212 0.0000 4117.2286 4364.0374 16918.1718 298.9089 12554.1344 16948.8329 297.2914 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: 2827.93, 0.0148252/step Wall: 2845.41, 0.0149196/step, 0.0290102 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 195000 2804.1860 3128.6297 3198.8068 280.6089 -37.2836 -885.1161 0.0000 4108.9200 4331.4168 16930.1687 296.6746 12598.7519 16968.4196 300.5452 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 2835.7599 3097.9855 3196.3200 285.3699 -38.6305 -969.4547 0.0000 4103.3380 4352.5730 16863.2610 298.1236 12510.6880 16901.4848 297.6702 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 2796.4566 3134.1463 3199.1303 281.5815 -38.3318 -960.9650 0.0000 4095.1456 4391.6951 16898.8585 300.8033 12507.1634 16938.1843 297.7746 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 2812.4140 3060.0537 3205.8910 303.0159 -38.5589 -933.2116 0.0000 4100.6241 4355.2485 16865.4766 298.3069 12510.2281 16902.3483 298.2022 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 2809.5942 3089.2478 3195.4628 289.6252 -36.5825 -960.7207 0.0000 4095.2554 4342.7553 16824.6375 297.4512 12481.8822 16861.8620 297.6944 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 2883.0207 3074.9266 3194.6955 288.4220 -36.2876 -971.4004 0.0000 4089.0142 4341.6311 16864.0222 297.3742 12522.3910 16908.3690 297.8122 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 2828.9336 3108.6281 3152.6560 296.4295 -37.3092 -954.8875 0.0000 4099.9717 4337.7517 16832.1738 297.1085 12494.4221 16870.3859 298.2563 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 2821.6208 3137.4496 3156.9303 289.4369 -36.4734 -960.7910 0.0000 4103.0236 4348.5173 16859.7142 297.8459 12511.1968 16901.3155 297.4561 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 2878.1134 3115.8474 3148.2011 286.8975 -37.1054 -968.7186 0.0000 4105.4409 4343.6827 16872.3589 297.5147 12528.6762 16911.8842 297.7560 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 2848.7394 3136.2529 3151.0306 323.1699 -36.5438 -938.3301 0.0000 4110.9879 4315.8413 16911.1480 295.6077 12595.3068 16948.3337 298.3880 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: 2842.92, 0.014997/step Wall: 2860.5, 0.0150934/step, 0.0251557 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 196000 2869.4844 3106.8005 3197.0934 275.1131 -38.0291 -977.4066 0.0000 4104.7633 4333.2287 16871.0478 296.7987 12537.8191 16910.9364 298.0862 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 2779.3591 3127.4013 3183.9564 306.4153 -38.0299 -902.7642 0.0000 4107.9924 4329.7207 16894.0509 296.5584 12564.3302 16931.3699 298.5615 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 2846.5384 3112.4136 3154.4995 315.6332 -35.7341 -911.7784 0.0000 4100.4255 4326.5343 16908.5319 296.3401 12581.9976 16945.7781 299.2551 LDB: ============= START OF LOAD BALANCING ============== 2864.94 LDB: ============== END OF LOAD BALANCING =============== 2864.94 LDB: =============== DONE WITH MIGRATION ================ 2864.94 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 2826.4974 3116.9533 3155.8753 291.8655 -36.7766 -995.0516 0.0000 4095.5810 4372.3589 16827.3032 299.4788 12454.9443 16871.5340 296.3807 LDB: ============= START OF LOAD BALANCING ============== 2866.4 LDB: ============== END OF LOAD BALANCING =============== 2866.4 LDB: =============== DONE WITH MIGRATION ================ 2866.4 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 2728.2659 3135.9183 3147.7116 276.0746 -35.4508 -928.6358 0.0000 4100.5504 4352.5423 16776.9765 298.1215 12424.4342 16822.4265 297.6577 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 2773.4651 3094.6465 3130.6148 299.6031 -38.0330 -859.8611 0.0000 4100.6437 4261.8055 16762.8846 291.9066 12501.0791 16799.0056 294.9045 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 2820.9902 3080.8847 3119.9305 291.2921 -37.8581 -946.4479 0.0000 4099.1569 4332.7343 16760.6829 296.7648 12427.9485 16803.3377 294.1061 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 2824.9336 3136.8932 3146.5039 284.6386 -37.1302 -1003.9361 0.0000 4087.5010 4260.6677 16700.0716 291.8287 12439.4039 16739.2002 294.0306 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 2820.1663 3096.8537 3170.7637 300.6862 -38.4285 -966.0449 0.0000 4101.2642 4320.1977 16805.4582 295.9061 12485.2605 16841.9972 293.9743 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 2812.8810 3143.8879 3146.6943 281.0024 -38.7825 -930.6459 0.0000 4108.5111 4290.0631 16813.6113 293.8421 12523.5482 16854.4201 295.9465 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: 2857.57, 0.0146459/step Wall: 2875.24, 0.0147388/step, 0.0204706 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 197000 2771.1573 3131.0031 3146.6321 302.6785 -38.0772 -937.5994 0.0000 4109.6690 4321.3342 16806.7976 295.9840 12485.4634 16845.5665 294.8502 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 2884.5668 3113.6522 3154.1875 281.1109 -37.1222 -943.9756 0.0000 4108.5448 4349.2821 16910.2464 297.8982 12560.9643 16950.9252 296.5920 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 2860.0187 3089.6366 3161.0106 280.2861 -36.2373 -977.7414 0.0000 4103.4671 4348.1816 16828.6220 297.8229 12480.4403 16870.2277 297.9291 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 2890.3782 3145.0523 3166.3657 278.2642 -36.4890 -953.6698 0.0000 4100.3533 4276.8521 16867.1071 292.9372 12590.2550 16903.5682 297.5395 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 2786.0346 3121.8392 3184.2001 295.7365 -37.5565 -917.3391 0.0000 4094.8076 4362.1881 16889.9103 298.7822 12527.7222 16926.2772 299.6493 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 2826.4684 3105.0645 3185.0663 297.1126 -37.3296 -968.0127 0.0000 4095.2030 4352.6296 16856.2021 298.1275 12503.5725 16899.9284 298.7094 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 2824.2768 3090.0835 3145.3597 294.2352 -35.7646 -925.2569 0.0000 4092.3524 4335.9151 16821.2012 296.9827 12485.2861 16863.3868 298.0927 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 2829.9662 3085.9640 3168.4062 302.5934 -35.8911 -926.6861 0.0000 4097.3393 4271.4008 16793.0927 292.5639 12521.6919 16829.6582 296.2281 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 2837.8376 3072.0389 3166.9001 291.7646 -34.8633 -945.4122 0.0000 4096.4792 4376.3848 16861.1296 299.7546 12484.7448 16900.4112 298.1743 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 2867.0901 3112.0536 3174.7752 300.5259 -36.2947 -932.9392 0.0000 4096.1764 4339.4618 16920.8492 297.2256 12581.3874 16959.2836 299.1161 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: 2872.06, 0.0144873/step Wall: 2889.82, 0.0145795/step, 0.0161994 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 198000 2850.5987 3098.8534 3164.1656 290.0118 -36.7971 -927.4902 0.0000 4110.6778 4401.4545 16951.4745 301.4717 12550.0199 16986.4411 301.9875 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 2831.0472 3143.3094 3156.0819 296.1186 -36.1995 -973.9561 0.0000 4118.9853 4394.2767 16929.6636 300.9801 12535.3869 16968.9225 301.6062 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 2853.1818 3159.8819 3169.1495 293.5128 -37.0590 -966.2116 0.0000 4113.6080 4339.1721 16925.2356 297.2058 12586.0635 16973.0974 299.3404 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 2811.0106 3135.5599 3189.9201 304.0271 -37.8270 -1002.1037 0.0000 4106.6146 4357.5445 16864.7461 298.4642 12507.2016 16908.2087 298.6683 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 2828.2434 3133.3417 3146.6705 296.3793 -39.2072 -954.3280 0.0000 4099.2171 4335.3386 16845.6554 296.9432 12510.3168 16880.2304 297.4108 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 2811.9975 3053.5080 3159.1899 287.5627 -36.6346 -931.2632 0.0000 4094.7788 4408.2680 16847.4072 301.9384 12439.1392 16889.5407 297.5505 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 2845.0489 3079.6715 3150.2236 304.2904 -36.5564 -946.5921 0.0000 4095.8347 4396.8257 16888.7463 301.1547 12491.9206 16931.6164 300.0648 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 2833.0173 3179.7346 3167.7099 291.7053 -37.8908 -950.7544 0.0000 4100.7383 4290.3109 16874.5711 293.8591 12584.2602 16910.2268 297.4940 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 2820.1837 3058.8996 3163.4245 293.2138 -38.0521 -915.5400 0.0000 4096.9361 4374.6882 16853.7537 299.6384 12479.0656 16893.4378 296.6913 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 2832.8738 3132.4130 3163.3895 288.1061 -37.5630 -988.4232 0.0000 4090.3573 4378.1720 16859.3256 299.8770 12481.1536 16904.1188 298.3202 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: 2886.64, 0.0145792/step Wall: 2904.49, 0.0146694/step, 0.0122245 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 199000 2818.4348 3089.5780 3159.5441 288.2317 -37.5065 -950.0677 0.0000 4090.9203 4396.5858 16855.7207 301.1382 12459.1348 16899.3798 299.2609 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 2806.5793 3094.5886 3188.0924 286.5827 -36.7535 -944.9639 0.0000 4099.7182 4332.5338 16826.3777 296.7511 12493.8438 16865.7559 297.5065 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 2760.6077 3110.0702 3167.1293 285.7975 -37.3157 -906.9704 0.0000 4106.5989 4320.6360 16806.5536 295.9362 12485.9176 16841.2193 298.1775 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 2830.1096 3069.6176 3183.7420 301.8104 -35.3204 -922.7106 0.0000 4110.8174 4282.0746 16820.1406 293.2949 12538.0660 16857.8007 296.0555 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 2828.7473 3116.3594 3208.2223 294.8573 -35.9347 -969.4873 0.0000 4100.6279 4281.0095 16824.4017 293.2220 12543.3922 16867.3482 296.8812 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 2846.5266 3040.9506 3166.6460 294.7366 -35.3267 -918.7566 0.0000 4097.0193 4415.4895 16907.2852 302.4330 12491.7957 16945.3019 298.0859 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 2809.2049 3065.9044 3199.3556 322.4809 -36.6503 -929.5436 0.0000 4103.4002 4348.9686 16883.1207 297.8768 12534.1521 16920.6932 299.2179 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 2823.5697 3062.5596 3207.0637 297.7752 -37.4731 -969.6882 0.0000 4104.9833 4329.7324 16818.5225 296.5592 12488.7901 16860.2644 296.1678 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 2861.2652 3076.8167 3207.1913 265.0307 -37.3095 -995.8032 0.0000 4107.6786 4314.3841 16799.2539 295.5079 12484.8698 16844.6516 295.6667 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 2778.4851 3056.3063 3187.2248 269.1139 -37.8143 -908.5778 0.0000 4107.5233 4393.9742 16846.2355 300.9594 12452.2614 16888.5573 296.0367 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: 2901.37, 0.0147325/step Wall: 2919.31, 0.0148231/step, 0.00823507 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200000 2809.8714 3115.9133 3191.8434 298.8708 -36.3527 -948.5327 0.0000 4109.0637 4309.5214 16850.1984 295.1749 12540.6770 16892.8513 295.3953 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 2832.5668 3192.8596 3115.3950 296.0696 -35.5139 -944.5083 0.0000 4110.2542 4299.2931 16866.4160 294.4743 12567.1229 16900.1184 296.7743 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 2811.6355 3126.5135 3163.9994 280.3857 -36.1112 -930.6977 0.0000 4111.2918 4342.4005 16869.4175 297.4269 12527.0171 16905.9047 296.7092 LDB: ============= START OF LOAD BALANCING ============== 2923.86 LDB: ============== END OF LOAD BALANCING =============== 2923.86 LDB: =============== DONE WITH MIGRATION ================ 2923.86 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 2821.9879 3124.0987 3149.0578 287.2270 -36.7017 -928.4460 0.0000 4103.2236 4428.8621 16949.3092 303.3490 12520.4472 16988.4919 298.6372 LDB: ============= START OF LOAD BALANCING ============== 2925.33 LDB: ============== END OF LOAD BALANCING =============== 2925.33 LDB: =============== DONE WITH MIGRATION ================ 2925.33 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 2860.6866 3137.6530 3167.2312 298.0898 -35.8964 -921.0609 0.0000 4090.4690 4305.4002 16902.5726 294.8926 12597.1724 16941.5075 299.6431 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 2885.3381 3159.1565 3177.4136 276.1709 -36.0869 -961.7865 0.0000 4087.4159 4323.9687 16911.5901 296.1644 12587.6215 16947.0384 297.4424 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 2858.5804 3165.0829 3169.5882 269.0919 -35.7846 -956.3411 0.0000 4099.0753 4328.5276 16897.8206 296.4767 12569.2929 16937.3413 298.4996 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 2793.5405 3169.1903 3163.3813 291.4370 -36.5962 -1002.9160 0.0000 4096.1178 4397.5759 16871.7307 301.2061 12474.1548 16919.1174 298.2853 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 2830.0102 3162.3123 3167.6604 281.0129 -35.5700 -943.4451 0.0000 4090.5687 4343.5846 16896.1340 297.5080 12552.5494 16934.5966 298.3061 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 2828.3489 3152.6876 3154.4143 300.6162 -36.6030 -933.5696 0.0000 4089.2500 4406.2812 16961.4257 301.8023 12555.1445 16997.6732 299.1661 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: 2916.08, 0.0147131/step Wall: 2934.12, 0.0148047/step, 0.00411241 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 201000 2830.2027 3176.4865 3165.9950 284.8107 -37.0275 -945.8487 0.0000 4090.4468 4457.7187 17022.7842 305.3255 12565.0654 17062.2911 302.9513 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 2818.9787 3173.7096 3196.7646 272.7400 -37.4105 -889.6505 0.0000 4083.1383 4363.9477 16982.2179 298.9027 12618.2703 17020.5076 304.8590 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 2857.5209 3123.2851 3136.3323 282.0782 -37.2158 -905.8762 0.0000 4084.7263 4418.4805 16959.3313 302.6379 12540.8508 17001.3911 301.4142 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 2840.9739 3211.3113 3114.8595 275.3121 -37.8138 -965.8453 0.0000 4098.6494 4361.8102 16899.2573 298.7563 12537.4471 16936.6803 300.5091 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 2862.6321 3178.5742 3164.7839 277.4524 -37.3197 -951.6311 0.0000 4103.6456 4380.0895 16978.2271 300.0083 12598.1375 17018.0005 298.5234 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 2848.1505 3166.0306 3162.7204 284.4937 -37.6725 -962.3545 0.0000 4089.2402 4417.1187 16967.7270 302.5446 12550.6083 17009.2296 301.4671 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 2865.1309 3132.5335 3168.0691 278.1814 -35.2448 -924.8304 0.0000 4089.5435 4395.2484 16968.6316 301.0466 12573.3833 17004.7359 302.8283 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 2842.2907 3146.2368 3148.4643 283.6511 -35.9453 -912.4505 0.0000 4097.7892 4385.6275 16955.6637 300.3877 12570.0362 17000.6531 300.6388 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 2905.6244 3096.8686 3178.3709 280.8123 -35.2268 -963.2124 0.0000 4101.4606 4402.2148 16966.9123 301.5238 12564.6975 17005.8564 300.6491 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 2877.2859 3150.1557 3182.3202 314.7662 -35.2931 -1030.8864 0.0000 4090.0475 4425.4967 16973.8927 303.1184 12548.3960 17019.7988 301.1057 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: 2930.6, 0.0145202/step Wall: 2948.73, 0.0146095/step, 0 hours remaining, 84.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 202000 2890.2115 3126.2477 3152.7093 302.3782 -34.8620 -916.4173 0.0000 4093.3873 4403.0020 17016.6567 301.5777 12613.6548 17058.7155 302.4042 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: 2948.890625 CPUTime: 2930.760742 Memory: 84.179688 MB [Partition 0][Node 0] End of program