Charm++: standalone mode (not using charmrun) Charm++> Running in Multicore mode: 1 threads Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.7.0-0-g46f867c-namd-charm-6.7.0-build-2015-Dec-21-45876 Warning> Randomization of stack pointer is turned on in kernel, thread migration may not work! Run 'echo 0 > /proc/sys/kernel/randomize_va_space' as root to disable it, or try run with '+isomalloc_sync'. CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (48-way SMP). Charm++> cpu topology info is gathered in 0.003 seconds. Info: Built with CUDA version 6000 Did not find +devices i,j,k,... argument, using all Pe 0 physical rank 0 binding to CUDA device 0 on glasgow.ks.uiuc.edu: 'GeForce GTX 980' Mem: 4095MB Rev: 5.2 Info: NAMD 2.11 for Linux-x86_64-multicore-CUDA 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 60700 for multicore-linux64-iccstatic Info: Built Mon Dec 21 10:47:12 CST 2015 by jim on despina.ks.uiuc.edu Info: 1 NAMD 2.11 Linux-x86_64-multicore-CUDA 1 glasgow.ks.uiuc.edu trudack Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 1.17257 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 8.8125 MB of memory in use based on /proc/self/stat Info: Configuration file is Minimization.conf Info: Working in the current directory /Scr/scr-test-trudack/A-modul/1qhj/new_vacuum_0929/1qhj_vacuum/run TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: LangevinPistonTarget (LangevinPiston) Warning: LangevinPistonPeriod (LangevinPiston) Warning: LangevinPistonDecay (LangevinPiston) Warning: LangevinPistonTemp (LangevinPiston) Warning: ionConcentration (GBIS) Warning: alphaCutoff (GBIS) Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 0 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 Minimization.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: XST FILENAME Minimization.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME Minimization Info: RESTART FILENAME Minimization.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 15 Info: SWITCHING OFF 16 Info: PAIRLIST DISTANCE 18 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 20.5 Info: ENERGY OUTPUT STEPS 40 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 40 Info: PRESSURE OUTPUT STEPS 40 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: HARMONIC CONS SCALING 2 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 0 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 1 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 : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1475167425 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB 1qhj_vacuum_QwikMD.pdb Info: STRUCTURE FILE 1qhj_vacuum_QwikMD.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS Retinal_schiff_based_qwikmd.str Info: PARAMETERS toppar_water_ions_namd.str Info: PARAMETERS toppar_all36_carb_glycopeptide.str Info: PARAMETERS par_all36_lipid.prm Info: PARAMETERS par_all36_na.prm Info: PARAMETERS par_all36_prot.prm Info: PARAMETERS par_all36_carb.prm Info: PARAMETERS par_all36_cgenff.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SUMMARY OF PARAMETERS: Info: 942 BONDS Info: 2731 ANGLES Info: 6593 DIHEDRAL Info: 211 IMPROPER Info: 6 CROSSTERM Info: 357 VDW Info: 6 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: VDW TYPE NAME CR15 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR14 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR13 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR12 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR11 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR10 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR9 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR8 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR7 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR6 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR5 MATCHES PARAMETER TYPE NAME CR* Info: TIME FOR READING PSF FILE: 0.499563 Info: TIME FOR READING PDB FILE: 0.00421309 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 3663 ATOMS Info: 3703 BONDS Info: 6693 ANGLES Info: 9759 DIHEDRALS Info: 523 IMPROPERS Info: 225 CROSSTERMS Info: 0 EXCLUSIONS Info: 913 CONSTRAINTS Info: 1877 RIGID BONDS Info: 9112 DEGREES OF FREEDOM Info: 1795 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 1795 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 25404.3 amu Info: TOTAL CHARGE = -0.999998 e Info: ***************************** Info: Info: Entering startup at 3.10304 s, 20.3516 MB of memory in use Info: Startup phase 0 took 5.00679e-05 s, 20.3711 MB of memory in use Info: ADDED 19971 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00306702 s, 21.4961 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 833 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 1.69737e-21 AT 15.998 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.15678e-16 AT 15.998 Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 8.47033e-22 AT 15.998 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 1.14081e-16 AT 15.998 Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000290362 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 4.93038e-32 AT 15.8094 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 5.2087e-16 AT 15.8725 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0167626 AT 14.9979 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 2.38299e-26 AT 15.998 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.97241e-18 AT 15.998 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.0678971 AT 14.9979 Info: Updated CUDA LJ table with 357 x 357 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.31308 s, 104.199 MB of memory in use Info: Startup phase 3 took 0.000119209 s, 104.199 MB of memory in use Info: Startup phase 4 took 9.89437e-05 s, 104.23 MB of memory in use Info: Startup phase 5 took 4.3869e-05 s, 104.23 MB of memory in use Info: PATCH GRID IS 2 BY 2 BY 3 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (6) HAS 492 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 0.00223517 s, 104.328 MB of memory in use Info: Startup phase 7 took 5.19753e-05 s, 104.328 MB of memory in use Info: Startup phase 8 took 3.69549e-05 s, 104.332 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 6.38962e-05 s, 104.359 MB of memory in use Info: CREATING 153 COMPUTE OBJECTS CUDA device 0 supports concurrent kernels. Info: Found 308 unique exclusion lists needing 1048 bytes Pe 0 hosts 0 local and 12 remote patches for pe 0 Info: Startup phase 10 took 0.00210619 s, 104.516 MB of memory in use Info: Startup phase 11 took 6.19888e-05 s, 104.516 MB of memory in use Info: Startup phase 12 took 0.000109911 s, 104.586 MB of memory in use Info: Finished startup at 3.42417 s, 104.586 MB of memory in use TCL: Minimizing for 2000 steps Pe 0 has 0 local and 12 remote patches and 0 local and 62 remote computes. PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 0 336.4345 640.3656 1739.9358 9.7041 -23.5362 4103.0050 0.0000 0.0000 0.0000 6805.9088 0.0000 6805.9088 6805.9088 0.0000 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 337.2394 641.3780 1740.0072 9.7041 -23.5357 3763.8936 0.0000 0.0000 0.0000 6468.6866 0.0000 6468.6866 6468.6866 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 337.2528 642.4742 1740.0570 9.7041 -23.5335 3726.5516 0.0000 0.0000 0.0000 6432.5061 0.0000 6432.5061 6432.5061 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 337.2723 644.4733 1740.1348 9.7041 -23.5320 3706.2503 0.0000 0.0000 0.0000 6414.3028 0.0000 6414.3028 6414.3028 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 337.2968 647.4768 1740.2409 9.7041 -23.5333 1995.1680 0.0000 0.0000 0.0000 4706.3533 0.0000 4706.3533 4706.3533 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 337.3254 651.4917 1740.3686 9.7041 -23.5368 803.2884 0.0000 0.0000 0.0000 3518.6415 0.0000 3518.6415 3518.6415 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 337.3604 656.2747 1740.4971 9.7041 -23.5395 509.7554 0.0000 0.0000 0.0000 3230.0523 0.0000 3230.0523 3230.0523 0.0000 MINIMIZER SLOWLY MOVING 1 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 337.3995 656.8862 1740.5316 9.7041 -23.5395 463.9042 0.0000 0.0000 0.0000 3184.8862 0.0000 3184.8862 3184.8862 0.0000 MINIMIZER SLOWLY MOVING 1 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 337.4428 657.6875 1740.5729 9.7041 -23.5393 417.9566 0.0000 0.0000 0.0000 3139.8246 0.0000 3139.8246 3139.8246 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.19497e+07 TO 11949.7 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 280.9179 640.4742 1736.9073 8.2762 -23.4819 34.7901 0.0138 0.0000 0.0000 2677.8977 0.0000 2677.8977 2677.8977 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: 10 235.6590 632.1253 1733.5758 7.2666 -23.4235 -114.1237 0.0553 0.0000 0.0000 2471.1349 0.0000 2471.1349 2471.1349 0.0000 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 201.5382 632.1255 1730.5954 6.6763 -23.3664 -186.0323 0.1246 0.0000 0.0000 2361.6612 0.0000 2361.6612 2361.6612 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 643388 TO 643.388 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 122.4627 598.9841 1720.1502 7.6472 -23.0742 -294.0035 0.5182 0.0000 0.0000 2132.6846 0.0000 2132.6846 2132.6846 0.0000 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 125.4676 608.7894 1712.9066 14.1185 -22.7826 -382.7836 1.1931 0.0000 0.0000 2056.9089 0.0000 2056.9089 2056.9089 0.0000 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 214.9421 659.1768 1708.9085 25.6760 -22.4912 -457.4944 2.1491 0.0000 0.0000 2130.8668 0.0000 2130.8668 2130.8668 0.0000 LINE MINIMIZER BRACKET: DX 0.000477582 0.000477582 DU -75.7757 73.9579 DUDX -317776 -1393.99 309555 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 130.4647 612.0444 1712.3577 15.0522 -22.7531 -390.7933 1.2760 0.0000 0.0000 2057.6486 0.0000 2057.6486 2057.6486 0.0000 LINE MINIMIZER BRACKET: DX 0.000477582 4.77582e-05 DU -75.7757 0.73972 DUDX -317776 -1393.99 29826.4 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 125.9300 609.1098 1712.8473 14.2096 -22.7800 -383.5587 1.2012 0.0000 0.0000 2056.9593 0.0000 2056.9593 2056.9593 0.0000 LINE MINIMIZER BRACKET: DX 0.000477582 4.77582e-06 DU -75.7757 0.0503951 DUDX -317776 -1393.99 1657.68 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 125.5152 608.8344 1712.8977 14.1276 -22.7822 -382.8311 1.1939 0.0000 0.0000 2056.9555 0.0000 2056.9555 2056.9555 0.0000 LINE MINIMIZER BRACKET: DX 0.000477582 4.77582e-07 DU -75.7757 0.0465963 DUDX -317776 -1393.99 -1161.55 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 125.4695 608.8040 1712.9034 14.1185 -22.7825 -382.7498 1.1931 0.0000 0.0000 2056.9561 0.0000 2056.9561 2056.9561 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 363000 TO 363 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 96.9674 561.3468 1714.3603 12.3179 -22.6615 -413.5200 0.9362 0.0000 0.0000 1949.7472 0.0000 1949.7472 1949.7472 0.0000 LDB: ============= START OF LOAD BALANCING ============== 3.51897 LDB: ============== END OF LOAD BALANCING =============== 3.51899 LDB: =============== DONE WITH MIGRATION ================ 3.51907 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: 20 135.2906 537.7915 1716.5042 11.4205 -22.5434 -441.8944 0.8579 0.0000 0.0000 1937.4269 0.0000 1937.4269 1937.4269 0.0000 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 235.9766 540.8780 1719.3333 11.4090 -22.4288 -467.9940 0.9581 0.0000 0.0000 2018.1322 0.0000 2018.1322 2018.1322 0.0000 LINE MINIMIZER BRACKET: DX 0.000427675 0.000427675 DU -12.3203 80.7053 DUDX -139062 80633.6 295861 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 113.6561 543.5446 1715.6345 11.6473 -22.5864 -431.7119 0.8660 0.0000 0.0000 1931.0503 0.0000 1931.0503 1931.0503 0.0000 LINE MINIMIZER BRACKET: DX 0.000270125 0.00015755 DU -18.6969 6.37659 DUDX -139062 205.13 80633.6 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 180428 TO 180.428 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 129.3276 556.1648 1705.7817 15.8557 -22.2488 -528.3169 1.8312 0.0000 0.0000 1858.3952 0.0000 1858.3952 1858.3952 0.0000 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 346.6244 625.0087 1697.4320 21.8139 -21.9125 -613.9853 3.3075 0.0000 0.0000 2058.2888 0.0000 2058.2888 2058.2888 0.0000 LINE MINIMIZER BRACKET: DX 0.00115171 0.00115171 DU -72.6552 199.894 DUDX -180428 54748.8 292793 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 108.0326 548.0900 1707.9398 14.7240 -22.3270 -506.8946 1.5614 0.0000 0.0000 1851.1261 0.0000 1851.1261 1851.1261 0.0000 LINE MINIMIZER BRACKET: DX 0.00088415 0.000267558 DU -79.9242 7.26902 DUDX -180428 -184.776 54748.8 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 109.6744 548.7626 1707.7204 14.8329 -22.3189 -509.0608 1.5871 0.0000 0.0000 1851.1977 0.0000 1851.1977 1851.1977 0.0000 LINE MINIMIZER BRACKET: DX 0.00088415 2.67558e-05 DU -79.9242 0.0716078 DUDX -180428 -184.776 5298.83 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 108.1919 548.1558 1707.9178 14.7348 -22.3263 -507.1117 1.5639 0.0000 0.0000 1851.1264 0.0000 1851.1264 1851.1264 0.0000 LINE MINIMIZER BRACKET: DX 0.00088415 2.67558e-06 DU -79.9242 0.000220473 DUDX -180428 -184.776 363.523 LINE MINIMIZER REDUCING GRADIENT FROM 185529 TO 185.529 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 92.3726 532.1171 1704.9090 17.6748 -21.8006 -622.9875 2.6661 0.0000 0.0000 1704.9514 0.0000 1704.9514 1704.9514 0.0000 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 114.6112 556.6643 1704.6382 22.1439 -21.2740 -720.5498 4.2711 0.0000 0.0000 1660.5049 0.0000 1660.5049 1660.5049 0.0000 PRESSURE: 30 0 0 0 0 0 0 0 0 0 GPRESSURE: 30 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30 175.8919 621.9593 1707.2249 28.1640 -20.7466 -802.7103 6.3790 0.0000 0.0000 1716.1622 0.0000 1716.1622 1716.1622 0.0000 LINE MINIMIZER BRACKET: DX 0.001066 0.001066 DU -44.4465 55.6573 DUDX -89254.5 5391.71 99114.2 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 110.6380 552.4776 1704.5400 21.6262 -21.3270 -711.5532 4.0880 0.0000 0.0000 1660.4895 0.0000 1660.4895 1660.4895 0.0000 LINE MINIMIZER BRACKET: DX 0.000959396 0.0001066 DU -44.4619 0.0153647 DUDX -89254.5 -4134.65 5391.71 LINE MINIMIZER REDUCING GRADIENT FROM 311676 TO 311.676 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 97.6800 545.1247 1705.3880 22.6561 -20.9061 -785.3037 5.2944 0.0000 0.0000 1569.9334 0.0000 1569.9334 1569.9334 0.0000 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 167.8002 573.5846 1707.8580 24.4813 -20.4907 -850.0627 6.8897 0.0000 0.0000 1610.0605 0.0000 1610.0605 1610.0605 0.0000 LINE MINIMIZER BRACKET: DX 0.00050209 0.00050209 DU -90.5561 40.1271 DUDX -311676 -49456.8 209792 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 104.7418 547.7542 1705.7333 22.9444 -20.8261 -798.3488 5.5692 0.0000 0.0000 1567.5681 0.0000 1567.5681 1567.5681 0.0000 LINE MINIMIZER BRACKET: DX 9.59666e-05 0.000406123 DU -2.3653 42.4924 DUDX -49456.8 276.3 209792 LINE MINIMIZER REDUCING GRADIENT FROM 64023.1 TO 64.0231 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 126.2056 539.9857 1702.4163 20.1087 -20.4750 -860.9203 7.1582 0.0000 0.0000 1514.4792 0.0000 1514.4792 1514.4792 0.0000 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 252.3790 582.9310 1702.8991 20.9342 -20.1223 -911.8695 9.3026 0.0000 0.0000 1636.4540 0.0000 1636.4540 1636.4540 0.0000 LINE MINIMIZER BRACKET: DX 0.00221444 0.00221444 DU -53.0889 121.975 DUDX -64023.1 15600.4 92930.7 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 113.6469 537.5465 1702.7715 20.3774 -20.5446 -849.5899 6.8010 0.0000 0.0000 1511.0088 0.0000 1511.0088 1511.0088 0.0000 LINE MINIMIZER BRACKET: DX 0.00177797 0.000436472 DU -56.5592 3.47033 DUDX -64023.1 -22.5543 15600.4 LINE MINIMIZER REDUCING GRADIENT FROM 134569 TO 134.569 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 109.0520 534.4533 1703.0014 17.1253 -20.3348 -880.8838 8.0533 0.0000 0.0000 1470.4667 0.0000 1470.4667 1470.4667 0.0000 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 229.4476 570.2679 1705.2316 15.2861 -20.1229 -907.0629 9.6251 0.0000 0.0000 1602.6725 0.0000 1602.6725 1602.6725 0.0000 LINE MINIMIZER BRACKET: DX 0.000942955 0.000942955 DU -40.5421 132.206 DUDX -134569 48559.1 231422 PRESSURE: 40 0 0 0 0 0 0 0 0 0 GPRESSURE: 40 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40 CPU: 0.174701, 0.00403817/step Wall: 0.174701, 0.00403817/step, 0.00219856 hours remaining, 112.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40 98.0322 531.5596 1702.7478 17.8490 -20.3910 -873.1113 7.6901 0.0000 0.0000 1464.3764 0.0000 1464.3764 1464.3764 0.0000 LINE MINIMIZER BRACKET: DX 0.000692889 0.000250066 DU -46.6325 6.09034 DUDX -134569 -196.637 48559.1 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 98.7346 531.7251 1702.7671 17.7721 -20.3852 -873.9063 7.7254 0.0000 0.0000 1464.4328 0.0000 1464.4328 1464.4328 0.0000 LINE MINIMIZER BRACKET: DX 0.000692889 2.50066e-05 DU -46.6325 0.0563683 DUDX -134569 -196.637 4663.02 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 98.0984 531.5750 1702.7497 17.8412 -20.3904 -873.1923 7.6936 0.0000 0.0000 1464.3753 0.0000 1464.3753 1464.3753 0.0000 LINE MINIMIZER BRACKET: DX 2.50066e-06 2.25059e-05 DU -0.0010951 0.0574634 DUDX -196.637 289.293 4663.02 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 98.0852 531.5719 1702.7493 17.8428 -20.3907 -873.1785 7.6929 0.0000 0.0000 1464.3729 0.0000 1464.3729 1464.3729 0.0000 LINE MINIMIZER BRACKET: DX 2.00327e-06 4.97392e-07 DU -0.00349861 0.00240352 DUDX -196.637 192.658 289.293 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 98.0799 531.5707 1702.7492 17.8434 -20.3907 -873.1703 7.6926 0.0000 0.0000 1464.3746 0.0000 1464.3746 1464.3746 0.0000 LINE MINIMIZER BRACKET: DX 2.00327e-07 4.97392e-07 DU -0.00173864 0.00240352 DUDX 153.571 192.658 289.293 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 98.0852 531.5719 1702.7493 17.8428 -20.3907 -873.1785 7.6929 0.0000 0.0000 1464.3729 0.0000 1464.3729 1464.3729 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 50231.3 TO 50.2313 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 159.2233 524.1030 1701.9391 12.7834 -20.1076 -916.2558 9.1823 0.0000 0.0000 1470.8678 0.0000 1470.8678 1470.8678 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00240323 DU 0 6.49486 DUDX -50231.3 -50231.3 55392 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 104.9692 520.7130 1701.7277 14.7934 -20.2568 -894.5177 8.3331 0.0000 0.0000 1435.7619 0.0000 1435.7619 1435.7619 0.0000 LINE MINIMIZER BRACKET: DX 0.00114027 0.00126296 DU -28.6109 35.1058 DUDX -50231.3 -11.8445 55392 LINE MINIMIZER REDUCING GRADIENT FROM 56741.6 TO 56.7416 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 114.3809 522.4568 1700.9900 13.3383 -20.0423 -937.2796 9.9513 0.0000 0.0000 1403.7954 0.0000 1403.7954 1403.7954 0.0000 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 210.7379 573.3970 1704.6194 15.1831 -19.8233 -973.1147 12.0919 0.0000 0.0000 1523.0915 0.0000 1523.0915 1523.0915 0.0000 LINE MINIMIZER BRACKET: DX 0.00189609 0.00189609 DU -31.9666 119.296 DUDX -56741.6 23236.5 103300 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: 50 102.6378 516.9239 1700.7552 13.4221 -20.1052 -925.6284 9.4287 0.0000 0.0000 1397.4341 0.0000 1397.4341 1397.4341 0.0000 LINE MINIMIZER BRACKET: DX 0.00134667 0.000549416 DU -38.3278 6.36125 DUDX -56741.6 -95.5828 23236.5 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 103.4782 517.2858 1700.7621 13.4016 -20.0992 -926.8212 9.4790 0.0000 0.0000 1397.4863 0.0000 1397.4863 1397.4863 0.0000 LINE MINIMIZER BRACKET: DX 0.00134667 5.49416e-05 DU -38.3278 0.0522064 DUDX -56741.6 -95.5828 2225.95 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 102.7185 516.9582 1700.7557 13.4200 -20.1044 -925.7488 9.4337 0.0000 0.0000 1397.4330 0.0000 1397.4330 1397.4330 0.0000 LINE MINIMIZER BRACKET: DX 5.49416e-06 4.94475e-05 DU -0.0011228 0.0533292 DUDX -95.5828 136.504 2225.95 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 102.7023 516.9513 1700.7556 13.4204 -20.1045 -925.7246 9.4327 0.0000 0.0000 1397.4333 0.0000 1397.4333 1397.4333 0.0000 LINE MINIMIZER BRACKET: DX 1.1001e-06 4.94475e-05 DU -0.000255832 0.0533292 DUDX 89.9845 136.504 2225.95 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 102.7185 516.9582 1700.7557 13.4200 -20.1044 -925.7488 9.4337 0.0000 0.0000 1397.4330 0.0000 1397.4330 1397.4330 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 55195.7 TO 55.1957 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 155.4790 526.3271 1702.3190 12.9244 -19.9551 -981.1350 11.6823 0.0000 0.0000 1407.6416 0.0000 1407.6416 1407.6416 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00194154 DU 0 10.2086 DUDX -55195.7 -55195.7 65225.5 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 106.4160 514.6276 1700.9155 12.8376 -20.0372 -952.1235 10.3837 0.0000 0.0000 1373.0198 0.0000 1373.0198 1373.0198 0.0000 LINE MINIMIZER BRACKET: DX 0.000886338 0.0010552 DU -24.4133 34.6218 DUDX -55195.7 56.147 65225.5 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 104.5020 514.3608 1700.8579 12.8693 -20.0436 -949.5682 10.2829 0.0000 0.0000 1373.2611 0.0000 1373.2611 1373.2611 0.0000 LINE MINIMIZER BRACKET: DX 8.86338e-05 0.0010552 DU -0.241345 34.6218 DUDX -5452.72 56.147 65225.5 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 106.2091 514.5959 1700.9093 12.8405 -20.0376 -951.8684 10.3736 0.0000 0.0000 1373.0226 0.0000 1373.0226 1373.0226 0.0000 LINE MINIMIZER BRACKET: DX 8.86338e-06 0.0010552 DU -0.00282166 34.6218 DUDX -494.626 56.147 65225.5 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 106.3951 514.6244 1700.9149 12.8379 -20.0371 -952.0965 10.3827 0.0000 0.0000 1373.0215 0.0000 1373.0215 1373.0215 0.0000 LINE MINIMIZER BRACKET: DX 8.86338e-07 0.0010552 DU -0.00177587 34.6218 DUDX 0.969329 56.147 65225.5 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: 60 106.4160 514.6276 1700.9155 12.8376 -20.0372 -952.1234 10.3837 0.0000 0.0000 1373.0198 0.0000 1373.0198 1373.0198 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 42373.9 TO 42.3739 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 150.8451 519.4599 1705.2516 11.4920 -19.9081 -1010.5099 12.9807 0.0000 0.0000 1369.6112 0.0000 1369.6112 1369.6112 0.0000 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 320.0657 572.8915 1713.7692 13.5996 -19.7730 -1059.9778 16.2907 0.0000 0.0000 1556.8659 0.0000 1556.8659 1556.8659 0.0000 LINE MINIMIZER BRACKET: DX 0.00234014 0.00234014 DU -3.40864 187.255 DUDX -42373.9 39258.6 119715 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 113.7144 511.1213 1702.6354 11.7108 -19.9712 -983.5103 11.6397 0.0000 0.0000 1347.3401 0.0000 1347.3401 1347.3401 0.0000 LINE MINIMIZER BRACKET: DX 0.00121193 0.00112821 DU -25.6797 22.2711 DUDX -42373.9 -68.1978 39258.6 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 116.1100 511.4430 1702.8529 11.6529 -19.9649 -986.3037 11.7663 0.0000 0.0000 1347.5566 0.0000 1347.5566 1347.5566 0.0000 LINE MINIMIZER BRACKET: DX 0.00121193 0.000112821 DU -25.6797 0.216511 DUDX -42373.9 -68.1978 3866.94 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 113.9408 511.1485 1702.6567 11.7046 -19.9706 -983.7914 11.6523 0.0000 0.0000 1347.3409 0.0000 1347.3409 1347.3409 0.0000 LINE MINIMIZER BRACKET: DX 0.00121193 1.12821e-05 DU -25.6797 0.000858365 DUDX -42373.9 -68.1978 325.323 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 113.7677 511.1277 1702.6404 11.7093 -19.9711 -983.5759 11.6427 0.0000 0.0000 1347.3406 0.0000 1347.3406 1347.3406 0.0000 LINE MINIMIZER BRACKET: DX 0.00121193 2.6664e-06 DU -25.6797 0.000548827 DUDX -42373.9 -68.1978 24.807 LINE MINIMIZER REDUCING GRADIENT FROM 39631.3 TO 39.6313 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 155.3259 525.0562 1705.2976 11.4697 -19.8351 -1034.3589 14.5216 0.0000 0.0000 1357.4770 0.0000 1357.4770 1357.4770 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00227612 DU 0 10.1364 DUDX -39631.3 -39631.3 48233.3 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 115.2452 511.7355 1703.3661 11.2666 -19.9110 -1007.4690 12.8473 0.0000 0.0000 1327.0808 0.0000 1327.0808 1327.0808 0.0000 LINE MINIMIZER BRACKET: DX 0.00102309 0.00125302 DU -20.2598 30.3963 DUDX -39631.3 -34.3938 48233.3 LINE MINIMIZER REDUCING GRADIENT FROM 35717.3 TO 35.7173 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 169.1229 527.1314 1701.7616 11.8274 -19.7335 -1067.7544 16.4908 0.0000 0.0000 1338.8463 0.0000 1338.8463 1338.8463 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00259186 DU 0 11.7655 DUDX -35717.3 -35717.3 44781.6 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: 70 122.3673 511.9860 1702.0325 11.2209 -19.8337 -1035.5625 14.3495 0.0000 0.0000 1306.5599 0.0000 1306.5599 1306.5599 0.0000 LINE MINIMIZER BRACKET: DX 0.0011498 0.00144206 DU -20.5209 32.2864 DUDX -35717.3 -1.5902 44781.6 LINE MINIMIZER REDUCING GRADIENT FROM 35822.9 TO 35.8229 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 162.0163 514.3292 1704.1013 12.7212 -19.6103 -1080.8652 18.1016 0.0000 0.0000 1310.7941 0.0000 1310.7941 1310.7941 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0023372 DU 0 4.2342 DUDX -35822.9 -35822.9 39513.1 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 126.9216 507.7565 1702.3977 11.5947 -19.7295 -1058.3322 16.0254 0.0000 0.0000 1286.6343 0.0000 1286.6343 1286.6343 0.0000 LINE MINIMIZER BRACKET: DX 0.00111235 0.00122486 DU -19.9256 24.1598 DUDX -35822.9 3.7105 39513.1 LINE MINIMIZER REDUCING GRADIENT FROM 25323.6 TO 25.3236 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 166.3409 521.1083 1703.4381 13.2404 -19.5197 -1100.9963 19.1644 0.0000 0.0000 1302.7763 0.0000 1302.7763 1302.7763 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00258644 DU 0 16.142 DUDX -25323.6 -25323.6 37904 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 128.7821 508.9484 1702.3950 12.0521 -19.6466 -1076.2596 17.2150 0.0000 0.0000 1273.4864 0.0000 1273.4864 1273.4864 0.0000 LINE MINIMIZER BRACKET: DX 0.00103752 0.00154892 DU -13.1479 29.2899 DUDX -25323.6 6.92734 37904 LINE MINIMIZER REDUCING GRADIENT FROM 26776.1 TO 26.7761 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 157.1526 533.9421 1703.6738 13.7318 -19.3723 -1130.1907 21.0513 0.0000 0.0000 1279.9886 0.0000 1279.9886 1279.9886 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00279215 DU 0 6.50221 DUDX -26776.1 -26776.1 31263.5 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 129.5546 515.0400 1702.3154 12.4532 -19.5221 -1102.3928 18.8723 0.0000 0.0000 1256.3206 0.0000 1256.3206 1256.3206 0.0000 LINE MINIMIZER BRACKET: DX 0.00128437 0.00150778 DU -17.1658 23.668 DUDX -26776.1 25.8186 31263.5 LINE MINIMIZER REDUCING GRADIENT FROM 25426.8 TO 25.4268 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 150.8103 542.4800 1708.0283 10.9914 -19.2402 -1143.0047 22.5944 0.0000 0.0000 1272.6595 0.0000 1272.6595 1272.6595 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00274245 DU 0 16.3388 DUDX -25426.8 -25426.8 37285.1 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 124.4257 521.1618 1704.0789 11.5508 -19.4099 -1119.8900 20.2788 0.0000 0.0000 1242.1962 0.0000 1242.1962 1242.1962 0.0000 LINE MINIMIZER BRACKET: DX 0.00111092 0.00163152 DU -14.1244 30.4632 DUDX -25426.8 -10.857 37285.1 LINE MINIMIZER REDUCING GRADIENT FROM 22311.1 TO 22.3111 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 170.9927 532.6654 1708.0626 10.2398 -19.1406 -1163.1883 23.8344 0.0000 0.0000 1263.4659 0.0000 1263.4659 1263.4659 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00298036 DU 0 21.2697 DUDX -22311.1 -22311.1 36363.8 PRESSURE: 80 0 0 0 0 0 0 0 0 0 GPRESSURE: 80 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80 CPU: 0.323319, 0.00371545/step Wall: 0.323319, 0.00371545/step, 0.00198157 hours remaining, 112.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80 128.5044 520.5567 1704.9929 10.6900 -19.3096 -1137.3273 21.5280 0.0000 0.0000 1229.6351 0.0000 1229.6351 1229.6351 0.0000 LINE MINIMIZER BRACKET: DX 0.00112903 0.00185132 DU -12.5611 33.8308 DUDX -22311.1 22.3133 36363.8 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 127.3519 520.3436 1704.8687 10.7563 -19.3198 -1135.6430 21.3977 0.0000 0.0000 1229.7553 0.0000 1229.7553 1229.7553 0.0000 LINE MINIMIZER BRACKET: DX 0.000112903 0.00185132 DU -0.120175 33.8308 DUDX -2206.15 22.3133 36363.8 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 128.3817 520.5326 1704.9802 10.6965 -19.3107 -1137.1591 21.5149 0.0000 0.0000 1229.6361 0.0000 1229.6361 1229.6361 0.0000 LINE MINIMIZER BRACKET: DX 1.12903e-05 0.00185132 DU -0.000960244 33.8308 DUDX -200.491 22.3133 36363.8 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 128.4916 520.5541 1704.9916 10.6907 -19.3096 -1137.3101 21.5266 0.0000 0.0000 1229.6349 0.0000 1229.6349 1229.6349 0.0000 LINE MINIMIZER BRACKET: DX 1.01171e-05 1.17324e-06 DU -0.00115183 0.000191585 DUDX -200.491 -0.82111 22.3133 LINE MINIMIZER REDUCING GRADIENT FROM 20695.5 TO 20.6955 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 160.7836 540.0221 1709.3726 10.5932 -19.0513 -1170.4222 24.9111 0.0000 0.0000 1256.2091 0.0000 1256.2091 1256.2091 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00313083 DU 0 26.5742 DUDX -20695.5 -20695.5 37706.3 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 126.0388 522.3437 1705.9127 10.3598 -19.2202 -1149.9096 22.6259 0.0000 0.0000 1218.1510 0.0000 1218.1510 1218.1510 0.0000 LINE MINIMIZER BRACKET: DX 0.00111012 0.00202071 DU -11.4839 38.0581 DUDX -20695.5 0.848299 37706.3 LINE MINIMIZER REDUCING GRADIENT FROM 17873.6 TO 17.8736 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 171.0854 527.6077 1710.4685 10.1031 -18.9863 -1178.1647 25.8528 0.0000 0.0000 1247.9664 0.0000 1247.9664 1247.9664 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00348329 DU 0 29.8154 DUDX -17873.6 -17873.6 34950.5 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 128.0380 518.6444 1706.8077 9.9829 -19.1431 -1160.3096 23.6149 0.0000 0.0000 1207.6353 0.0000 1207.6353 1207.6353 0.0000 LINE MINIMIZER BRACKET: DX 0.00117767 0.00230562 DU -10.5158 40.3312 DUDX -17873.6 7.41195 34950.5 LINE MINIMIZER REDUCING GRADIENT FROM 17597.1 TO 17.5971 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 181.3991 521.7893 1710.9800 10.3631 -18.9645 -1184.1306 26.8233 0.0000 0.0000 1248.2596 0.0000 1248.2596 1248.2596 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00348379 DU 0 40.6244 DUDX -17597.1 -17597.1 41040.9 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 129.8803 514.2346 1707.4347 9.7705 -19.0908 -1168.2899 24.4747 0.0000 0.0000 1198.4141 0.0000 1198.4141 1198.4141 0.0000 LINE MINIMIZER BRACKET: DX 0.00104765 0.00243614 DU -9.2211 49.8455 DUDX -17597.1 -3.17494 41040.9 LINE MINIMIZER REDUCING GRADIENT FROM 14849.9 TO 14.8499 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: 90 161.8491 523.9039 1710.5766 11.0918 -18.9788 -1180.9318 27.1408 0.0000 0.0000 1234.6517 0.0000 1234.6517 1234.6517 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00359823 DU 0 36.2375 DUDX -14849.9 -14849.9 34837.4 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 126.6352 512.7141 1707.8816 9.8519 -19.0590 -1172.7364 25.1754 0.0000 0.0000 1190.4628 0.0000 1190.4628 1190.4628 0.0000 LINE MINIMIZER BRACKET: DX 0.00107206 0.00252617 DU -7.95135 44.1889 DUDX -14849.9 17.3964 34837.4 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 126.4700 512.6990 1707.8184 9.8320 -19.0621 -1172.3176 25.1018 0.0000 0.0000 1190.5413 0.0000 1190.5413 1190.5413 0.0000 LINE MINIMIZER BRACKET: DX 0.000107206 0.00252617 DU -0.0785344 44.1889 DUDX -1467.67 17.3964 34837.4 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 126.6138 512.7109 1707.8751 9.8498 -19.0591 -1172.6937 25.1680 0.0000 0.0000 1190.4647 0.0000 1190.4647 1190.4647 0.0000 LINE MINIMIZER BRACKET: DX 1.07206e-05 0.00252617 DU -0.00194359 44.1889 DUDX -131.095 17.3964 34837.4 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 126.6330 512.7138 1707.8810 9.8516 -19.0591 -1172.7315 25.1747 0.0000 0.0000 1190.4633 0.0000 1190.4633 1190.4633 0.0000 LINE MINIMIZER BRACKET: DX 1.07206e-06 0.00252617 DU -0.000546603 44.1889 DUDX 2.54416 17.3964 34837.4 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 126.6352 512.7141 1707.8816 9.8519 -19.0590 -1172.7363 25.1754 0.0000 0.0000 1190.4628 0.0000 1190.4628 1190.4628 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 12708.1 TO 12.7081 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 166.8635 519.5105 1709.4746 10.5895 -18.9854 -1189.0235 27.5919 0.0000 0.0000 1226.0211 0.0000 1226.0211 1226.0211 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00387452 DU 0 35.5583 DUDX -12708.1 -12708.1 31059.5 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 126.6849 510.3684 1707.8856 9.7581 -19.0387 -1178.1238 25.7851 0.0000 0.0000 1183.3196 0.0000 1183.3196 1183.3196 0.0000 LINE MINIMIZER BRACKET: DX 0.00112489 0.00274963 DU -7.14319 42.7015 DUDX -12708.1 0.806785 31059.5 LINE MINIMIZER REDUCING GRADIENT FROM 12332 TO 12.332 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 149.8039 513.8421 1711.9213 9.8351 -19.0108 -1186.8518 28.0044 0.0000 0.0000 1207.5443 0.0000 1207.5443 1207.5443 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00354711 DU 0 24.2246 DUDX -12332 -12332 25907.8 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 124.3204 507.7147 1708.7854 9.5795 -19.0306 -1181.4933 26.4127 0.0000 0.0000 1176.2888 0.0000 1176.2888 1176.2888 0.0000 LDB: ============= START OF LOAD BALANCING ============== 3.81648 LDB: ============== END OF LOAD BALANCING =============== 3.81649 LDB: =============== DONE WITH MIGRATION ================ 3.81657 LINE MINIMIZER BRACKET: DX 0.00114143 0.00240567 DU -7.03078 31.2554 DUDX -12332 5.78221 25907.8 LINE MINIMIZER REDUCING GRADIENT FROM 11955.2 TO 11.9552 PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 1 CPUs 0.00384734 s/step 0.0222647 days/ns 112.695 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 147.8928 512.6296 1712.6206 10.7118 -19.0343 -1191.5754 28.5152 0.0000 0.0000 1201.7602 0.0000 1201.7602 1201.7602 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00330943 DU 0 25.4714 DUDX -11955.2 -11955.2 27367.1 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 122.3589 505.7992 1709.5405 9.6715 -19.0329 -1185.0420 26.9757 0.0000 0.0000 1170.2710 0.0000 1170.2710 1170.2710 0.0000 LINE MINIMIZER BRACKET: DX 0.00100665 0.00230278 DU -6.01785 31.4892 DUDX -11955.2 -4.47304 27367.1 LINE MINIMIZER REDUCING GRADIENT FROM 9408.59 TO 9.40859 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 152.2532 499.3050 1712.0532 10.9377 -19.0333 -1195.1327 28.8418 0.0000 0.0000 1189.2247 0.0000 1189.2247 1189.2247 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00378 DU 0 18.9538 DUDX -9408.59 -9408.59 19378.5 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 124.1493 500.7621 1709.9875 9.8576 -19.0341 -1188.7608 27.5130 0.0000 0.0000 1164.4745 0.0000 1164.4745 1164.4745 0.0000 LINE MINIMIZER BRACKET: DX 0.00123292 0.00254707 DU -5.79644 24.7502 DUDX -9408.59 1.13926 19378.5 LINE MINIMIZER REDUCING GRADIENT FROM 10591.2 TO 10.5912 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 138.8758 496.3433 1713.1581 10.3128 -19.0168 -1192.1733 29.3256 0.0000 0.0000 1176.8257 0.0000 1176.8257 1176.8257 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00309127 DU 0 12.3511 DUDX -10591.2 -10591.2 18628.5 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 122.5981 496.5279 1710.8469 9.8467 -19.0292 -1190.3691 28.1040 0.0000 0.0000 1158.5252 0.0000 1158.5252 1158.5252 0.0000 LINE MINIMIZER BRACKET: DX 0.00112226 0.00196901 DU -5.94932 18.3005 DUDX -10591.2 -7.90569 18628.5 LINE MINIMIZER REDUCING GRADIENT FROM 9157.22 TO 9.15722 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 148.5423 490.5652 1711.4936 9.9643 -18.9651 -1199.0480 29.9376 0.0000 0.0000 1172.4899 0.0000 1172.4899 1172.4899 0.0000 LINE MINIMIZER BRACKET: DX 0 0.003278 DU 0 13.9647 DUDX -9157.22 -9157.22 17656.1 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 125.0282 491.9257 1710.7815 9.6978 -19.0085 -1193.6879 28.6708 0.0000 0.0000 1153.4076 0.0000 1153.4076 1153.4076 0.0000 LINE MINIMIZER BRACKET: DX 0.0011186 0.0021594 DU -5.11759 19.0823 DUDX -9157.22 4.23166 17656.1 LINE MINIMIZER REDUCING GRADIENT FROM 8049.82 TO 8.04982 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 134.6655 493.7397 1712.8224 10.1196 -18.9652 -1199.9612 30.3853 0.0000 0.0000 1162.8060 0.0000 1162.8060 1162.8060 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00338947 DU 0 9.39837 DUDX -8049.82 -8049.82 13638.8 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 122.9608 490.4974 1711.2605 9.6765 -18.9932 -1196.3309 29.2554 0.0000 0.0000 1148.3267 0.0000 1148.3267 1148.3267 0.0000 LINE MINIMIZER BRACKET: DX 0.00126053 0.00212893 DU -5.08098 14.4794 DUDX -8049.82 -5.2604 13638.8 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8871.12 TO 8.87112 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: 110 174.7218 496.2871 1711.2119 9.3139 -18.9829 -1199.7238 29.2441 0.0000 0.0000 1202.0722 0.0000 1202.0722 1202.0722 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00262876 DU 0 53.7455 DUDX -8871.12 -8871.12 49495.1 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 122.5722 489.8272 1711.2111 9.5671 -18.9916 -1196.8713 29.2515 0.0000 0.0000 1146.5661 0.0000 1146.5661 1146.5661 0.0000 LINE MINIMIZER BRACKET: DX 0.00039773 0.00223103 DU -1.76058 55.5061 DUDX -8871.12 2.46895 49495.1 LINE MINIMIZER REDUCING GRADIENT FROM 2331.11 TO 2.33111 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 207.6716 590.3239 1723.5969 25.4009 -18.9194 -1213.5141 29.7802 0.0000 0.0000 1344.3399 0.0000 1344.3399 1344.3399 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0208915 DU 0 197.774 DUDX -2331.11 -2331.11 21154.7 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 121.6933 490.8278 1711.1172 9.4390 -18.9846 -1199.1681 29.2422 0.0000 0.0000 1144.1668 0.0000 1144.1668 1144.1668 0.0000 LINE MINIMIZER BRACKET: DX 0.00208915 0.0188024 DU -2.39929 200.173 DUDX -2331.11 25.6682 21154.7 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 121.6868 490.6385 1711.1134 9.4350 -18.9850 -1198.9459 29.2425 0.0000 0.0000 1144.1853 0.0000 1144.1853 1144.1853 0.0000 LINE MINIMIZER BRACKET: DX 0.000208915 0.0188024 DU -0.0185504 200.173 DUDX -210.529 25.6682 21154.7 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 121.6915 490.8056 1711.1166 9.4383 -18.9848 -1199.1423 29.2423 0.0000 0.0000 1144.1672 0.0000 1144.1672 1144.1672 0.0000 LINE MINIMIZER BRACKET: DX 2.34248e-05 0.0188024 DU -0.000415018 200.173 DUDX -0.815149 25.6682 21154.7 LINE MINIMIZER REDUCING GRADIENT FROM 3734.29 TO 3.73429 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 176.0968 576.4489 1708.6930 13.1359 -18.9082 -1217.3380 29.7329 0.0000 0.0000 1267.8614 0.0000 1267.8614 1267.8614 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0105538 DU 0 123.694 DUDX -3734.29 -3734.29 27127.4 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 119.4401 494.2228 1710.2788 9.4816 -18.9757 -1201.9052 29.2464 0.0000 0.0000 1141.7888 0.0000 1141.7888 1141.7888 0.0000 LINE MINIMIZER BRACKET: DX 0.00127505 0.00927875 DU -2.37844 126.073 DUDX -3734.29 -3.76364 27127.4 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 119.3302 497.9020 1709.7622 9.5806 -18.9687 -1203.8170 29.2590 0.0000 0.0000 1143.0482 0.0000 1143.0482 1143.0482 0.0000 LINE MINIMIZER BRACKET: DX 0.00127505 0.000927875 DU -2.37844 1.25942 DUDX -3734.29 -3.76364 2715.26 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 119.3711 494.5453 1710.2236 9.4889 -18.9748 -1202.0993 29.2473 0.0000 0.0000 1141.8021 0.0000 1141.8021 1141.8021 0.0000 LDB: ============= START OF LOAD BALANCING ============== 3.8914 LDB: ============== END OF LOAD BALANCING =============== 3.89141 LDB: =============== DONE WITH MIGRATION ================ 3.89146 LINE MINIMIZER BRACKET: DX 0.00127505 9.27875e-05 DU -2.37844 0.0133674 DUDX -3734.29 -3.76364 268.17 PRESSURE: 120 0 0 0 0 0 0 0 0 0 GPRESSURE: 120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120 CPU: 0.472743, 0.0037356/step Wall: 0.472743, 0.0037356/step, 0.00195081 hours remaining, 112.695312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120 119.4326 494.2546 1710.2733 9.4823 -18.9754 -1201.9257 29.2465 0.0000 0.0000 1141.7881 0.0000 1141.7881 1141.7881 0.0000 LINE MINIMIZER BRACKET: DX 9.27875e-06 8.35087e-05 DU -0.000615854 0.0139832 DUDX -3.76364 23.42 268.17 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 119.4336 494.2504 1710.2740 9.4822 -18.9755 -1201.9226 29.2465 0.0000 0.0000 1141.7885 0.0000 1141.7885 1141.7885 0.0000 LINE MINIMIZER BRACKET: DX 1.21006e-06 8.35087e-05 DU -0.000397753 0.0139832 DUDX 19.8645 23.42 268.17 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 119.4326 494.2546 1710.2733 9.4823 -18.9754 -1201.9257 29.2465 0.0000 0.0000 1141.7881 0.0000 1141.7881 1141.7881 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3937.5 TO 3.9375 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 194.4662 539.6377 1708.7683 14.3446 -18.8260 -1222.3951 29.6604 0.0000 0.0000 1245.6562 0.0000 1245.6562 1245.6562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00917434 DU 0 103.868 DUDX -3937.5 -3937.5 26504.1 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 120.8014 494.9537 1709.2141 9.3176 -18.9561 -1205.1022 29.2391 0.0000 0.0000 1139.4677 0.0000 1139.4677 1139.4677 0.0000 LINE MINIMIZER BRACKET: DX 0.00118369 0.00799065 DU -2.32046 106.188 DUDX -3937.5 9.48186 26504.1 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 120.5534 494.8153 1709.3081 9.3234 -18.9584 -1204.7924 29.2391 0.0000 0.0000 1139.4885 0.0000 1139.4885 1139.4885 0.0000 LINE MINIMIZER BRACKET: DX 0.000118369 0.00799065 DU -0.0208466 106.188 DUDX -385.374 9.48186 26504.1 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 120.7755 494.9392 1709.2234 9.3181 -18.9566 -1205.0712 29.2391 0.0000 0.0000 1139.4675 0.0000 1139.4675 1139.4675 0.0000 LINE MINIMIZER BRACKET: DX 0.000106532 1.18369e-05 DU -0.0210327 0.000186089 DUDX -385.374 -30.0167 9.48186 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 120.7840 494.9440 1709.2203 9.3179 -18.9564 -1205.0818 29.2391 0.0000 0.0000 1139.4671 0.0000 1139.4671 1139.4671 0.0000 LINE MINIMIZER BRACKET: DX 3.88414e-06 7.95274e-06 DU -0.000399925 0.000586014 DUDX -30.0167 -17.051 9.48186 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 120.7857 494.9449 1709.2197 9.3179 -18.9564 -1205.0837 29.2391 0.0000 0.0000 1139.4673 0.0000 1139.4673 1139.4673 0.0000 LINE MINIMIZER BRACKET: DX 3.88414e-06 7.95274e-07 DU -0.000399925 0.000168667 DUDX -30.0167 -17.051 -14.4215 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 120.7840 494.9440 1709.2203 9.3179 -18.9564 -1205.0818 29.2391 0.0000 0.0000 1139.4671 0.0000 1139.4671 1139.4671 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4036.21 TO 4.03621 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: 130 192.9722 513.9171 1707.6676 12.1859 -18.7946 -1214.2674 29.5263 0.0000 0.0000 1223.2069 0.0000 1223.2069 1223.2069 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00773598 DU 0 83.7398 DUDX -4036.21 -4036.21 25625.1 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 122.2467 493.6943 1708.5702 9.3134 -18.9350 -1206.7708 29.2247 0.0000 0.0000 1137.3435 0.0000 1137.3435 1137.3435 0.0000 LINE MINIMIZER BRACKET: DX 0.00105054 0.00668544 DU -2.12361 85.8634 DUDX -4036.21 -7.32581 25625.1 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 124.5407 493.5264 1708.2271 9.3746 -18.9211 -1207.7740 29.2243 0.0000 0.0000 1138.1980 0.0000 1138.1980 1138.1980 0.0000 LINE MINIMIZER BRACKET: DX 0.00105054 0.000668544 DU -2.12361 0.854486 DUDX -4036.21 -7.32581 2561.61 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 122.4284 493.6555 1708.5334 9.3173 -18.9336 -1206.8737 29.2244 0.0000 0.0000 1137.3516 0.0000 1137.3516 1137.3516 0.0000 LINE MINIMIZER BRACKET: DX 0.00105054 6.68544e-05 DU -2.12361 0.00807499 DUDX -4036.21 -7.32581 249.595 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 122.2644 493.6902 1708.5665 9.3138 -18.9349 -1206.7846 29.2247 0.0000 0.0000 1137.3400 0.0000 1137.3400 1137.3400 0.0000 LINE MINIMIZER BRACKET: DX 6.68544e-06 6.01689e-05 DU -0.00346618 0.0115412 DUDX -7.32581 18.3501 249.595 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 122.2627 493.6906 1708.5668 9.3137 -18.9349 -1206.7833 29.2247 0.0000 0.0000 1137.3403 0.0000 1137.3403 1137.3403 0.0000 LINE MINIMIZER BRACKET: DX 6.68544e-07 6.01689e-05 DU -0.000303214 0.0115412 DUDX 15.7793 18.3501 249.595 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 122.2644 493.6902 1708.5665 9.3138 -18.9349 -1206.7846 29.2247 0.0000 0.0000 1137.3400 0.0000 1137.3400 1137.3400 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4850.15 TO 4.85015 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 153.1064 505.9340 1703.8044 11.4537 -18.8659 -1220.1203 29.4977 0.0000 0.0000 1164.8101 0.0000 1164.8101 1164.8101 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00557519 DU 0 27.4701 DUDX -4850.15 -4850.15 14748.1 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 124.8815 492.9663 1706.9049 9.5173 -18.9187 -1210.5948 29.2257 0.0000 0.0000 1133.9822 0.0000 1133.9822 1133.9822 0.0000 LINE MINIMIZER BRACKET: DX 0.00138281 0.00419238 DU -3.35786 30.8279 DUDX -4850.15 -8.69223 14748.1 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 126.3288 493.2369 1706.4630 9.6215 -18.9135 -1211.6864 29.2347 0.0000 0.0000 1134.2849 0.0000 1134.2849 1134.2849 0.0000 LINE MINIMIZER BRACKET: DX 0.00138281 0.000419238 DU -3.35786 0.302741 DUDX -4850.15 -8.69223 1461.83 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: 140 125.0125 492.9831 1706.8594 9.5268 -18.9181 -1210.7054 29.2264 0.0000 0.0000 1133.9847 0.0000 1133.9847 1133.9847 0.0000 LINE MINIMIZER BRACKET: DX 0.00138281 4.19238e-05 DU -3.35786 0.00254739 DUDX -4850.15 -8.69223 138.297 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 124.8944 492.9679 1706.9004 9.5182 -18.9187 -1210.6063 29.2258 0.0000 0.0000 1133.9817 0.0000 1133.9817 1133.9817 0.0000 LINE MINIMIZER BRACKET: DX 4.19238e-06 3.77314e-05 DU -0.000497338 0.00304472 DUDX -8.69223 6.01526 138.297 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 124.8931 492.9677 1706.9008 9.5181 -18.9188 -1210.6055 29.2257 0.0000 0.0000 1133.9812 0.0000 1133.9812 1133.9812 0.0000 LINE MINIMIZER BRACKET: DX 3.77314e-06 4.19238e-07 DU -0.000978588 0.000481249 DUDX -8.69223 4.54272 6.01526 LINE MINIMIZER REDUCING GRADIENT FROM 4917.08 TO 4.91708 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 155.7447 505.0553 1703.0933 10.2484 -18.9098 -1222.9476 29.4903 0.0000 0.0000 1161.7746 0.0000 1161.7746 1161.7746 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00491297 DU 0 27.7934 DUDX -4917.08 -4917.08 16239.1 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 126.6097 493.1795 1705.5994 9.3596 -18.9174 -1213.8905 29.2323 0.0000 0.0000 1131.1727 0.0000 1131.1727 1131.1727 0.0000 LINE MINIMIZER BRACKET: DX 0.00114228 0.00377069 DU -2.80853 30.602 DUDX -4917.08 1.29839 16239.1 LINE MINIMIZER REDUCING GRADIENT FROM 5273.48 TO 5.27348 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 139.0506 503.3248 1705.0790 9.7728 -18.9069 -1218.7503 29.4010 0.0000 0.0000 1148.9710 0.0000 1148.9710 1148.9710 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00413892 DU 0 17.7984 DUDX -5273.48 -5273.48 13885.7 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 125.4812 493.7157 1705.0923 9.1625 -18.9151 -1215.5952 29.2243 0.0000 0.0000 1128.1656 0.0000 1128.1656 1128.1656 0.0000 LINE MINIMIZER BRACKET: DX 0.00113992 0.002999 DU -3.00705 20.8054 DUDX -5273.48 -2.95246 13885.7 LINE MINIMIZER REDUCING GRADIENT FROM 4863.91 TO 4.86391 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 133.5507 502.2448 1703.1650 10.6907 -18.9191 -1222.4476 29.3437 0.0000 0.0000 1137.6282 0.0000 1137.6282 1137.6282 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00404919 DU 0 9.46265 DUDX -4863.91 -4863.91 9522.25 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 124.9216 494.4165 1704.0603 9.3923 -18.9173 -1218.2437 29.2134 0.0000 0.0000 1124.8430 0.0000 1124.8430 1124.8430 0.0000 LINE MINIMIZER BRACKET: DX 0.00136754 0.00268165 DU -3.32259 12.7852 DUDX -4863.91 2.39081 9522.25 LINE MINIMIZER REDUCING GRADIENT FROM 4781.35 TO 4.78135 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 125.7942 500.5334 1702.8102 10.2906 -18.9064 -1214.2504 29.2624 0.0000 0.0000 1135.5341 0.0000 1135.5341 1135.5341 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00370174 DU 0 10.6911 DUDX -4781.35 -4781.35 10574.8 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: 150 121.6531 494.4473 1703.4300 9.5268 -18.9140 -1217.2528 29.1888 0.0000 0.0000 1122.0792 0.0000 1122.0792 1122.0792 0.0000 LINE MINIMIZER BRACKET: DX 0.00115388 0.00254786 DU -2.76383 13.4549 DUDX -4781.35 -6.52645 10574.8 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 121.3628 494.6832 1703.3200 9.5742 -18.9136 -1217.0011 29.1883 0.0000 0.0000 1122.2138 0.0000 1122.2138 1122.2138 0.0000 LINE MINIMIZER BRACKET: DX 0.00115388 0.000254786 DU -2.76383 0.134604 DUDX -4781.35 -6.52645 1049.12 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 121.6170 494.4672 1703.4185 9.5313 -18.9143 -1217.2269 29.1887 0.0000 0.0000 1122.0815 0.0000 1122.0815 1122.0815 0.0000 LINE MINIMIZER BRACKET: DX 0.00115388 2.54786e-05 DU -2.76383 0.00232702 DUDX -4781.35 -6.52645 99.0117 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 121.6494 494.4493 1703.4288 9.5272 -18.9142 -1217.2515 29.1888 0.0000 0.0000 1122.0779 0.0000 1122.0779 1122.0779 0.0000 LINE MINIMIZER BRACKET: DX 2.54786e-06 2.29307e-05 DU -0.00127519 0.00360221 DUDX -6.52645 4.01436 99.0117 LINE MINIMIZER REDUCING GRADIENT FROM 4838.12 TO 4.83812 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 131.9759 490.5289 1700.9508 9.9899 -18.9393 -1215.3568 29.1891 0.0000 0.0000 1128.3384 0.0000 1128.3384 1128.3384 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00339388 DU 0 6.26048 DUDX -4838.12 -4838.12 8541.16 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 122.6521 491.2826 1702.2654 9.4851 -18.9243 -1216.8061 29.1505 0.0000 0.0000 1119.1053 0.0000 1119.1053 1119.1053 0.0000 LINE MINIMIZER BRACKET: DX 0.00122854 0.00216535 DU -2.97263 9.23311 DUDX -4838.12 -3.52225 8541.16 LINE MINIMIZER REDUCING GRADIENT FROM 4231.69 TO 4.23169 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 131.2927 485.8030 1699.5899 10.6355 -18.9661 -1212.3203 29.0861 0.0000 0.0000 1125.1208 0.0000 1125.1208 1125.1208 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00363333 DU 0 6.01549 DUDX -4231.69 -4231.69 7548.02 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 122.9896 487.7559 1701.1027 9.7485 -18.9393 -1215.4125 29.0936 0.0000 0.0000 1116.3386 0.0000 1116.3386 1116.3386 0.0000 LINE MINIMIZER BRACKET: DX 0.00130578 0.00232755 DU -2.76669 8.78218 DUDX -4231.69 -6.0386 7548.02 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 123.3752 487.3110 1700.9191 9.8131 -18.9424 -1215.1365 29.0874 0.0000 0.0000 1116.4270 0.0000 1116.4270 1116.4270 0.0000 LINE MINIMIZER BRACKET: DX 0.00130578 0.000232755 DU -2.76669 0.0883796 DUDX -4231.69 -6.0386 748.012 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 123.0238 487.7089 1701.0840 9.7547 -18.9400 -1215.3849 29.0929 0.0000 0.0000 1116.3394 0.0000 1116.3394 1116.3394 0.0000 LINE MINIMIZER BRACKET: DX 0.00130578 2.32755e-05 DU -2.76669 0.000836644 DUDX -4231.69 -6.0386 69.3527 PRESSURE: 160 0 0 0 0 0 0 0 0 0 GPRESSURE: 160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 160 CPU: 0.620629, 0.00369715/step Wall: 0.620629, 0.00369715/step, 0.00188965 hours remaining, 112.695312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160 122.9930 487.7512 1701.1009 9.7491 -18.9396 -1215.4084 29.0935 0.0000 0.0000 1116.3397 0.0000 1116.3397 1116.3397 0.0000 LINE MINIMIZER BRACKET: DX 0.00130578 2.32755e-06 DU -2.76669 0.00114991 DUDX -4231.69 -6.0386 1.50373 LINE MINIMIZER REDUCING GRADIENT FROM 4862.02 TO 4.86202 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 134.6988 477.0165 1698.4548 10.5744 -19.0016 -1210.7414 28.9791 0.0000 0.0000 1119.9806 0.0000 1119.9806 1119.9806 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00297746 DU 0 3.64089 DUDX -4862.02 -4862.02 7336.49 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 125.2589 482.0735 1699.8591 9.9472 -18.9650 -1213.7442 29.0154 0.0000 0.0000 1113.4449 0.0000 1113.4449 1113.4449 0.0000 LINE MINIMIZER BRACKET: DX 0.00118955 0.00178791 DU -2.89484 6.53573 DUDX -4862.02 -3.43811 7336.49 LINE MINIMIZER REDUCING GRADIENT FROM 5204.13 TO 5.20413 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 132.3970 476.5426 1697.2589 9.7180 -19.0113 -1209.3006 28.9434 0.0000 0.0000 1116.5479 0.0000 1116.5479 1116.5479 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00264076 DU 0 3.10305 DUDX -5204.13 -5204.13 7587.83 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 125.9409 478.4871 1698.6238 9.7302 -18.9846 -1212.1154 28.9557 0.0000 0.0000 1110.6377 0.0000 1110.6377 1110.6377 0.0000 LINE MINIMIZER BRACKET: DX 0.00107717 0.0015636 DU -2.80719 5.91024 DUDX -5204.13 -1.92619 7587.83 LINE MINIMIZER REDUCING GRADIENT FROM 5051.45 TO 5.05145 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 126.1686 480.0805 1696.3068 9.3973 -19.0001 -1207.5616 29.0006 0.0000 0.0000 1114.3920 0.0000 1114.3920 1114.3920 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00257707 DU 0 3.75427 DUDX -5051.45 -5051.45 7974.35 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 123.7114 477.8668 1697.5816 9.5087 -18.9915 -1210.5128 28.9448 0.0000 0.0000 1108.1089 0.0000 1108.1089 1108.1089 0.0000 LINE MINIMIZER BRACKET: DX 0.00100011 0.00157696 DU -2.52883 6.2831 DUDX -5051.45 -2.11437 7974.35 LINE MINIMIZER REDUCING GRADIENT FROM 4720.11 TO 4.72011 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 122.2307 479.6088 1695.0512 9.9009 -19.0059 -1209.7771 29.1194 0.0000 0.0000 1107.1280 0.0000 1107.1280 1107.1280 0.0000 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 132.5157 488.6078 1693.7537 11.2220 -19.0165 -1207.6326 29.5236 0.0000 0.0000 1128.9737 0.0000 1128.9737 1128.9737 0.0000 LINE MINIMIZER BRACKET: DX 0.00262085 0.00262085 DU -0.980834 21.8457 DUDX -4720.11 3972.28 12704.8 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 121.4466 477.9138 1696.0556 9.6065 -18.9998 -1210.2820 29.0111 0.0000 0.0000 1104.7517 0.0000 1104.7517 1104.7517 0.0000 LINE MINIMIZER BRACKET: DX 0.00142326 0.0011976 DU -3.35715 2.37632 DUDX -4720.11 -1.81509 3972.28 LINE MINIMIZER REDUCING GRADIENT FROM 5076.29 TO 5.07629 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: 170 119.7257 477.3621 1694.6211 10.1794 -19.0013 -1207.3565 29.3485 0.0000 0.0000 1104.8788 0.0000 1104.8788 1104.8788 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232462 DU 0 0.127062 DUDX -5076.29 -5076.29 5196.54 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 118.9543 476.6989 1695.2143 9.8158 -19.0014 -1209.0014 29.1515 0.0000 0.0000 1101.8319 0.0000 1101.8319 1101.8319 0.0000 LINE MINIMIZER BRACKET: DX 0.00114993 0.00117469 DU -2.9198 3.04686 DUDX -5076.29 -2.44159 5196.54 LINE MINIMIZER REDUCING GRADIENT FROM 4404.74 TO 4.40474 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 118.5439 476.5054 1693.5249 9.9866 -18.9815 -1206.0839 29.7293 0.0000 0.0000 1103.2245 0.0000 1103.2245 1103.2245 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00255219 DU 0 1.3926 DUDX -4404.74 -4404.74 5493.4 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 117.0233 475.6385 1694.3302 9.7965 -18.9927 -1207.8500 29.3855 0.0000 0.0000 1099.3312 0.0000 1099.3312 1099.3312 0.0000 LINE MINIMIZER BRACKET: DX 0.00113544 0.00141675 DU -2.50075 3.89335 DUDX -4404.74 -3.71888 5493.4 LINE MINIMIZER REDUCING GRADIENT FROM 4346.68 TO 4.34668 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 117.9161 477.3950 1691.6899 10.0070 -18.9525 -1208.2011 30.1959 0.0000 0.0000 1100.0504 0.0000 1100.0504 1100.0504 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00246147 DU 0 0.719233 DUDX -4346.68 -4346.68 4964.27 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 115.9218 475.5350 1692.9616 9.7872 -18.9741 -1208.1540 29.7437 0.0000 0.0000 1096.8213 0.0000 1096.8213 1096.8213 0.0000 LINE MINIMIZER BRACKET: DX 0.00115321 0.00130826 DU -2.50991 3.22915 DUDX -4346.68 -2.03009 4964.27 LINE MINIMIZER REDUCING GRADIENT FROM 3915.11 TO 3.91511 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 119.1390 475.7733 1691.5898 10.0250 -18.9422 -1209.8808 30.7267 0.0000 0.0000 1098.4308 0.0000 1098.4308 1098.4308 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00263832 DU 0 1.6095 DUDX -3915.11 -3915.11 5172.74 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 115.6879 474.6774 1692.2557 9.8109 -18.9607 -1209.0353 30.1489 0.0000 0.0000 1094.5848 0.0000 1094.5848 1094.5848 0.0000 LINE MINIMIZER BRACKET: DX 0.00114132 0.001497 DU -2.23646 3.84596 DUDX -3915.11 1.35023 5172.74 LINE MINIMIZER REDUCING GRADIENT FROM 4019.55 TO 4.01955 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 122.9702 473.5265 1691.8075 10.5653 -18.9441 -1214.5038 31.3325 0.0000 0.0000 1096.7542 0.0000 1096.7542 1096.7542 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00254104 DU 0 2.16939 DUDX -4019.55 -4019.55 5712.19 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 117.1465 473.1583 1691.9402 10.0048 -18.9543 -1211.4327 30.6168 0.0000 0.0000 1092.4796 0.0000 1092.4796 1092.4796 0.0000 LINE MINIMIZER BRACKET: DX 0.00104794 0.0014931 DU -2.10516 4.27455 DUDX -4019.55 3.79725 5712.19 LINE MINIMIZER REDUCING GRADIENT FROM 3017.45 TO 3.01745 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: 180 121.6158 479.2671 1691.3015 11.3214 -18.9352 -1219.5908 32.0885 0.0000 0.0000 1097.0685 0.0000 1097.0685 1097.0685 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00336857 DU 0 4.58887 DUDX -3017.45 -3017.45 5735.84 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 116.7658 474.2461 1691.6024 10.3451 -18.9483 -1214.3842 31.1040 0.0000 0.0000 1090.7309 0.0000 1090.7309 1090.7309 0.0000 LINE MINIMIZER BRACKET: DX 0.0011604 0.00220816 DU -1.74877 6.33765 DUDX -3017.45 2.48447 5735.84 LINE MINIMIZER REDUCING GRADIENT FROM 3214.3 TO 3.2143 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 118.9398 480.9304 1690.7684 10.7438 -18.9110 -1222.6292 32.7799 0.0000 0.0000 1092.6221 0.0000 1092.6221 1092.6221 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00319895 DU 0 1.8912 DUDX -3214.3 -3214.3 4394.43 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 116.0789 476.0778 1691.1287 10.4302 -18.9331 -1218.0120 31.7890 0.0000 0.0000 1088.5593 0.0000 1088.5593 1088.5593 0.0000 LINE MINIMIZER BRACKET: DX 0.00135099 0.00184796 DU -2.17158 4.06278 DUDX -3214.3 -0.757249 4394.43 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3946.65 TO 3.94665 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 223.7665 491.3502 1692.7110 10.6250 -18.9056 -1218.3213 32.0235 0.0000 0.0000 1213.2493 0.0000 1213.2493 1213.2493 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00646298 DU 0 124.69 DUDX -3946.65 -3946.65 42531.2 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 116.6356 474.7204 1691.1446 10.2482 -18.9305 -1218.1122 31.8052 0.0000 0.0000 1087.5114 0.0000 1087.5114 1087.5114 0.0000 LINE MINIMIZER BRACKET: DX 0.000646298 0.00581668 DU -1.04787 125.738 DUDX -3946.65 702.552 42531.2 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 116.4043 474.8860 1691.1402 10.2729 -18.9308 -1218.0990 31.8027 0.0000 0.0000 1087.4763 0.0000 1087.4763 1087.4763 0.0000 LINE MINIMIZER BRACKET: DX 0.000548604 9.76932e-05 DU -1.08303 0.0351622 DUDX -3946.65 -0.689802 702.552 LINE MINIMIZER REDUCING GRADIENT FROM 1791.83 TO 1.79183 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 234.3779 529.7756 1703.0474 17.1156 -18.8042 -1210.2371 33.1314 0.0000 0.0000 1288.4065 0.0000 1288.4065 1288.4065 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0180037 DU 0 200.93 DUDX -1791.83 -1791.83 24093.3 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 117.0107 473.0543 1691.4543 9.8148 -18.9185 -1217.7288 31.8961 0.0000 0.0000 1086.5829 0.0000 1086.5829 1086.5829 0.0000 LINE MINIMIZER BRACKET: DX 0.00180037 0.0162033 DU -0.893393 201.824 DUDX -1791.83 793.267 24093.3 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 116.5598 473.4479 1691.3369 9.9291 -18.9223 -1217.8521 31.8664 0.0000 0.0000 1086.3657 0.0000 1086.3657 1086.3657 0.0000 LINE MINIMIZER BRACKET: DX 0.0012466 0.000553773 DU -1.11056 0.217167 DUDX -1791.83 -4.3796 793.267 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: 190 116.5943 473.4016 1691.3478 9.9166 -18.9219 -1217.8415 31.8694 0.0000 0.0000 1086.3662 0.0000 1086.3662 1086.3662 0.0000 LINE MINIMIZER BRACKET: DX 0.0012466 5.53773e-05 DU -1.11056 0.000474025 DUDX -1791.83 -4.3796 75.3772 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 116.5654 473.4400 1691.3387 9.9270 -18.9223 -1217.8497 31.8669 0.0000 0.0000 1086.3660 0.0000 1086.3660 1086.3660 0.0000 LINE MINIMIZER BRACKET: DX 0.0012466 9.3717e-06 DU -1.11056 0.000345557 DUDX -1791.83 -4.3796 9.12363 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 116.5603 473.4471 1691.3371 9.9289 -18.9223 -1217.8523 31.8665 0.0000 0.0000 1086.3653 0.0000 1086.3653 1086.3653 0.0000 LINE MINIMIZER BRACKET: DX 9.3717e-07 8.43453e-06 DU -0.000431131 0.000776688 DUDX -4.3796 -3.03022 9.12363 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 116.5608 473.4464 1691.3372 9.9287 -18.9222 -1217.8519 31.8665 0.0000 0.0000 1086.3655 0.0000 1086.3655 1086.3655 0.0000 LINE MINIMIZER BRACKET: DX 9.3717e-07 8.43453e-07 DU -0.000431131 0.000237787 DUDX -4.3796 -3.03022 -1.82085 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 116.5603 473.4471 1691.3371 9.9289 -18.9223 -1217.8523 31.8665 0.0000 0.0000 1086.3653 0.0000 1086.3653 1086.3653 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1889.24 TO 1.88924 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 174.3352 517.3520 1698.4754 9.4204 -18.7901 -1220.6044 33.8125 0.0000 0.0000 1194.0011 0.0000 1194.0011 1194.0011 0.0000 LINE MINIMIZER BRACKET: DX 0 0.013801 DU 0 107.636 DUDX -1889.24 -1889.24 17504.7 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 116.3864 473.0321 1691.5583 9.5050 -18.9095 -1218.5058 32.0283 0.0000 0.0000 1085.0948 0.0000 1085.0948 1085.0948 0.0000 LINE MINIMIZER BRACKET: DX 0.0013801 0.0124209 DU -1.27046 108.906 DUDX -1889.24 44.4457 17504.7 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 116.3440 473.0266 1691.5312 9.5438 -18.9109 -1218.4427 32.0118 0.0000 0.0000 1085.1039 0.0000 1085.1039 1085.1039 0.0000 LINE MINIMIZER BRACKET: DX 0.00013801 0.0124209 DU -0.00910458 108.906 DUDX -149.565 44.4457 17504.7 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 116.3768 473.0302 1691.5527 9.5128 -18.9098 -1218.4924 32.0250 0.0000 0.0000 1085.0953 0.0000 1085.0953 1085.0953 0.0000 LINE MINIMIZER BRACKET: DX 2.77766e-05 0.0124209 DU -0.000450233 108.906 DUDX 5.40692 44.4457 17504.7 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 116.3864 473.0321 1691.5583 9.5050 -18.9095 -1218.5058 32.0283 0.0000 0.0000 1085.0948 0.0000 1085.0948 1085.0948 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.18836 LDB: ============== END OF LOAD BALANCING =============== 4.18837 LDB: =============== DONE WITH MIGRATION ================ 4.18843 LINE MINIMIZER REDUCING GRADIENT FROM 2390.02 TO 2.39002 PRESSURE: 200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 1 CPUs 0.00371593 s/step 0.0215042 days/ns 112.695 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 200 CPU: 0.769969, 0.0037335/step Wall: 0.769969, 0.0037335/step, 0.00186675 hours remaining, 112.695312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 173.9728 500.6599 1698.2551 9.2806 -18.8013 -1231.8723 34.4482 0.0000 0.0000 1165.9430 0.0000 1165.9430 1165.9430 0.0000 LINE MINIMIZER BRACKET: DX 0 0.009435 DU 0 80.8482 DUDX -2390.02 -2390.02 19496.1 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 117.2336 472.5477 1691.8875 9.1681 -18.8986 -1220.3281 32.2579 0.0000 0.0000 1083.8682 0.0000 1083.8682 1083.8682 0.0000 LINE MINIMIZER BRACKET: DX 0.00102883 0.00840617 DU -1.22655 82.0748 DUDX -2390.02 0.000573658 19496.1 LINE MINIMIZER REDUCING GRADIENT FROM 2049.28 TO 2.04928 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 186.8978 502.0952 1700.4229 13.1580 -18.7414 -1246.9145 35.5825 0.0000 0.0000 1172.5005 0.0000 1172.5005 1172.5005 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0111981 DU 0 88.6322 DUDX -2049.28 -2049.28 17849.3 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 118.4737 472.5471 1692.3429 9.1031 -18.8822 -1223.4540 32.5595 0.0000 0.0000 1082.6902 0.0000 1082.6902 1082.6902 0.0000 LINE MINIMIZER BRACKET: DX 0.00115152 0.0100466 DU -1.1781 89.8103 DUDX -2049.28 -0.951181 17849.3 LINE MINIMIZER REDUCING GRADIENT FROM 2159.38 TO 2.15938 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 178.3765 512.3493 1698.3192 13.0656 -18.6013 -1266.1369 36.6324 0.0000 0.0000 1154.0049 0.0000 1154.0049 1154.0049 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0102326 DU 0 71.3147 DUDX -2159.38 -2159.38 16072.3 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 120.5909 473.7925 1692.6244 9.2653 -18.8496 -1229.0337 32.9927 0.0000 0.0000 1081.3825 0.0000 1081.3825 1081.3825 0.0000 LINE MINIMIZER BRACKET: DX 0.00121025 0.00902236 DU -1.30768 72.6224 DUDX -2159.38 0.59502 16072.3 LINE MINIMIZER REDUCING GRADIENT FROM 2275.63 TO 2.27563 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 169.5276 519.8319 1698.8472 11.6733 -18.4664 -1274.7078 37.4987 0.0000 0.0000 1144.2044 0.0000 1144.2044 1144.2044 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00921547 DU 0 62.8219 DUDX -2275.63 -2275.63 15927.2 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 122.1489 476.2807 1692.9571 9.3053 -18.8025 -1235.3216 33.5045 0.0000 0.0000 1080.0724 0.0000 1080.0724 1080.0724 0.0000 LINE MINIMIZER BRACKET: DX 0.00115319 0.00806229 DU -1.31011 64.132 DUDX -2275.63 -1.61937 15927.2 LINE MINIMIZER REDUCING GRADIENT FROM 2176.63 TO 2.17663 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 161.1315 510.2955 1698.7297 11.3669 -18.4043 -1272.2875 37.6787 0.0000 0.0000 1128.5105 0.0000 1128.5105 1128.5105 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00822654 DU 0 48.4381 DUDX -2176.63 -2176.63 13976.7 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 123.2340 478.5452 1693.3547 9.2647 -18.7495 -1240.8062 34.0204 0.0000 0.0000 1078.8634 0.0000 1078.8634 1078.8634 0.0000 LINE MINIMIZER BRACKET: DX 0.00111016 0.00711638 DU -1.209 49.6471 DUDX -2176.63 -0.153312 13976.7 LINE MINIMIZER REDUCING GRADIENT FROM 1801.8 TO 1.8018 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: 210 162.9120 513.8465 1696.7218 11.6762 -18.4182 -1273.9990 37.9129 0.0000 0.0000 1130.6521 0.0000 1130.6521 1130.6521 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00889524 DU 0 51.7888 DUDX -1801.8 -1801.8 13445.8 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 123.9771 480.5476 1693.4781 9.2980 -18.7107 -1245.1149 34.4434 0.0000 0.0000 1077.9186 0.0000 1077.9186 1077.9186 0.0000 LINE MINIMIZER BRACKET: DX 0.00105113 0.00784411 DU -0.944805 52.7336 DUDX -1801.8 -0.0832651 13445.8 LINE MINIMIZER REDUCING GRADIENT FROM 1676.99 TO 1.67699 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 148.7423 510.9492 1696.5580 10.9561 -18.4385 -1269.5785 37.8076 0.0000 0.0000 1116.9963 0.0000 1116.9963 1116.9963 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00840758 DU 0 39.0777 DUDX -1676.99 -1676.99 10944.5 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 123.9182 482.6261 1693.6481 9.3291 -18.6753 -1248.7199 34.8573 0.0000 0.0000 1076.9837 0.0000 1076.9837 1076.9837 0.0000 LINE MINIMIZER BRACKET: DX 0.0011146 0.00729298 DU -0.934891 40.0126 DUDX -1676.99 2.68946 10944.5 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 123.8782 482.3913 1693.6279 9.3234 -18.6785 -1248.3634 34.8155 0.0000 0.0000 1076.9943 0.0000 1076.9943 1076.9943 0.0000 LINE MINIMIZER BRACKET: DX 0.00011146 0.00729298 DU -0.0106572 40.0126 DUDX -165.299 2.68946 10944.5 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 123.9138 482.6023 1693.6461 9.3285 -18.6753 -1248.6833 34.8531 0.0000 0.0000 1076.9852 0.0000 1076.9852 1076.9852 0.0000 LINE MINIMIZER BRACKET: DX 1.1146e-05 0.00729298 DU -0.00154292 40.0126 DUDX -14.0882 2.68946 10944.5 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 123.9178 482.6237 1693.6479 9.3290 -18.6751 -1248.7153 34.8569 0.0000 0.0000 1076.9849 0.0000 1076.9849 1076.9849 0.0000 LINE MINIMIZER BRACKET: DX 1.1146e-06 0.00729298 DU -0.00119916 40.0126 DUDX 1.00623 2.68946 10944.5 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 123.9182 482.6261 1693.6481 9.3291 -18.6753 -1248.7199 34.8573 0.0000 0.0000 1076.9837 0.0000 1076.9837 1076.9837 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1595.12 TO 1.59512 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 140.9772 509.6436 1695.9899 9.8839 -18.4444 -1268.1353 37.6133 0.0000 0.0000 1107.5283 0.0000 1107.5283 1107.5283 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00766784 DU 0 30.5446 DUDX -1595.12 -1595.12 9535.09 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 123.5640 484.7338 1693.7804 9.2398 -18.6424 -1251.7896 35.2252 0.0000 0.0000 1076.1112 0.0000 1076.1112 1076.1112 0.0000 LINE MINIMIZER BRACKET: DX 0.00109626 0.00657158 DU -0.872479 31.4171 DUDX -1595.12 0.418684 9535.09 LINE MINIMIZER REDUCING GRADIENT FROM 1359.47 TO 1.35947 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: 220 135.8260 509.3837 1696.0022 9.8979 -18.4773 -1267.4669 37.4936 0.0000 0.0000 1102.6592 0.0000 1102.6592 1102.6592 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00814391 DU 0 26.5481 DUDX -1359.47 -1359.47 7868.78 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 122.8548 486.7831 1693.9170 9.1631 -18.6190 -1254.3375 35.5367 0.0000 0.0000 1075.2982 0.0000 1075.2982 1075.2982 0.0000 LINE MINIMIZER BRACKET: DX 0.00119838 0.00694553 DU -0.812963 27.361 DUDX -1359.47 0.853191 7868.78 LINE MINIMIZER REDUCING GRADIENT FROM 1195.71 TO 1.19571 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 135.7299 502.9343 1695.8766 10.0058 -18.4892 -1267.7123 37.2727 0.0000 0.0000 1095.6178 0.0000 1095.6178 1095.6178 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00817109 DU 0 20.3196 DUDX -1195.71 -1195.71 6174.37 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 122.8127 487.9659 1694.0610 9.1627 -18.5981 -1256.6958 35.7978 0.0000 0.0000 1074.5062 0.0000 1074.5062 1074.5062 0.0000 LINE MINIMIZER BRACKET: DX 0.00132659 0.00684449 DU -0.792055 21.1116 DUDX -1195.71 -0.213834 6174.37 LINE MINIMIZER REDUCING GRADIENT FROM 1374.94 TO 1.37494 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 139.9757 495.2150 1695.4702 9.5076 -18.5331 -1267.8668 37.1805 0.0000 0.0000 1090.9491 0.0000 1090.9491 1090.9491 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00649632 DU 0 16.4429 DUDX -1374.94 -1374.94 6444.26 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 123.7569 488.1088 1694.1472 9.1023 -18.5873 -1258.8298 36.0211 0.0000 0.0000 1073.7192 0.0000 1073.7192 1073.7192 0.0000 LINE MINIMIZER BRACKET: DX 0.00114336 0.00535296 DU -0.787013 17.2299 DUDX -1374.94 -1.29772 6444.26 LINE MINIMIZER REDUCING GRADIENT FROM 1318.16 TO 1.31816 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 132.7439 492.0778 1695.6877 9.0309 -18.5512 -1262.6746 37.1371 0.0000 0.0000 1085.4516 0.0000 1085.4516 1085.4516 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00611741 DU 0 11.7324 DUDX -1318.16 -1318.16 5158.8 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 123.9567 487.7768 1694.3092 8.9768 -18.5803 -1259.7687 36.2282 0.0000 0.0000 1072.8987 0.0000 1072.8987 1072.8987 0.0000 LINE MINIMIZER BRACKET: DX 0.00124592 0.00487148 DU -0.820465 12.5529 DUDX -1318.16 0.17344 5158.8 LINE MINIMIZER REDUCING GRADIENT FROM 1201.9 TO 1.2019 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 130.7805 489.1413 1694.8681 9.3649 -18.5519 -1260.5883 37.1529 0.0000 0.0000 1082.1675 0.0000 1082.1675 1082.1675 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00597145 DU 0 9.26877 DUDX -1201.9 -1201.9 4308.57 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 123.9827 487.1329 1694.2919 8.9514 -18.5745 -1260.0783 36.4108 0.0000 0.0000 1072.1170 0.0000 1072.1170 1072.1170 0.0000 LINE MINIMIZER BRACKET: DX 0.00130299 0.00466846 DU -0.78171 10.0505 DUDX -1201.9 -0.558361 4308.57 LINE MINIMIZER REDUCING GRADIENT FROM 1248.5 TO 1.2485 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: 230 129.8861 483.7848 1695.8008 9.5423 -18.5524 -1256.3214 37.1874 0.0000 0.0000 1081.3276 0.0000 1081.3276 1081.3276 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00535057 DU 0 9.21058 DUDX -1248.5 -1248.5 4693.32 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 123.7239 485.6145 1694.4983 8.9954 -18.5702 -1259.4074 36.5574 0.0000 0.0000 1071.4121 0.0000 1071.4121 1071.4121 0.0000 LINE MINIMIZER BRACKET: DX 0.00112464 0.00422593 DU -0.704911 9.91549 DUDX -1248.5 -0.275618 4693.32 LINE MINIMIZER REDUCING GRADIENT FROM 1222.51 TO 1.22251 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 125.4425 483.0001 1695.3197 9.5469 -18.5504 -1254.8847 37.2404 0.0000 0.0000 1077.1145 0.0000 1077.1145 1077.1145 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00503841 DU 0 5.70244 DUDX -1222.51 -1222.51 3487.38 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 123.0656 484.0827 1694.5968 9.0572 -18.5651 -1258.3417 36.7182 0.0000 0.0000 1070.6137 0.0000 1070.6137 1070.6137 0.0000 LINE MINIMIZER BRACKET: DX 0.00130814 0.00373028 DU -0.798324 6.50076 DUDX -1222.51 0.542182 3487.38 LINE MINIMIZER REDUCING GRADIENT FROM 1248.24 TO 1.24824 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 124.4452 486.7324 1694.7598 9.6669 -18.5692 -1255.5171 37.3926 0.0000 0.0000 1078.9107 0.0000 1078.9107 1078.9107 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00466345 DU 0 8.297 DUDX -1248.24 -1248.24 4807.96 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 122.0075 483.8986 1694.5530 9.1181 -18.5665 -1257.8422 36.8441 0.0000 0.0000 1070.0125 0.0000 1070.0125 1070.0125 0.0000 LINE MINIMIZER BRACKET: DX 0.000961403 0.00370205 DU -0.601261 8.89826 DUDX -1248.24 -0.522488 4807.96 LINE MINIMIZER REDUCING GRADIENT FROM 1100.63 TO 1.10063 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 125.5783 485.0370 1695.1752 9.7023 -18.5586 -1257.2125 37.4732 0.0000 0.0000 1077.1949 0.0000 1077.1949 1077.1949 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00497234 DU 0 7.18239 DUDX -1100.63 -1100.63 3996.06 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 121.5671 483.5037 1694.5854 9.1424 -18.5650 -1257.7833 36.9682 0.0000 0.0000 1069.4185 0.0000 1069.4185 1069.4185 0.0000 LINE MINIMIZER BRACKET: DX 0.00107515 0.00389719 DU -0.594002 7.77639 DUDX -1100.63 -2.42041 3996.06 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 121.5721 483.4478 1694.6110 9.1651 -18.5643 -1257.7495 37.0148 0.0000 0.0000 1069.4971 0.0000 1069.4971 1069.4971 0.0000 LINE MINIMIZER BRACKET: DX 0.00107515 0.000389719 DU -0.594002 0.0786399 DUDX -1100.63 -2.42041 396.134 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 121.5636 483.4960 1694.5877 9.1444 -18.5649 -1257.7782 36.9728 0.0000 0.0000 1069.4214 0.0000 1069.4214 1069.4214 0.0000 LINE MINIMIZER BRACKET: DX 0.00107515 3.89719e-05 DU -0.594002 0.00296463 DUDX -1100.63 -2.42041 37.4269 PRESSURE: 240 0 0 0 0 0 0 0 0 0 GPRESSURE: 240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 240 CPU: 0.919547, 0.00373945/step Wall: 0.919547, 0.00373945/step, 0.00182818 hours remaining, 112.695312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 240 121.5667 483.5029 1694.5857 9.1426 -18.5651 -1257.7814 36.9686 0.0000 0.0000 1069.4200 0.0000 1069.4200 1069.4200 0.0000 LINE MINIMIZER BRACKET: DX 0.00107515 3.89719e-06 DU -0.594002 0.00150477 DUDX -1100.63 -2.42041 1.5601 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 121.5670 483.5036 1694.5855 9.1425 -18.5651 -1257.7821 36.9682 0.0000 0.0000 1069.4196 0.0000 1069.4196 1069.4196 0.0000 LINE MINIMIZER BRACKET: DX 0.00107515 3.89719e-07 DU -0.594002 0.001081 DUDX -1100.63 -2.42041 -2.02387 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 121.5671 483.5037 1694.5854 9.1424 -18.5651 -1257.7833 36.9682 0.0000 0.0000 1069.4185 0.0000 1069.4185 1069.4185 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1115.11 TO 1.11511 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 127.8750 481.8361 1694.9539 9.2946 -18.5343 -1258.9098 37.5493 0.0000 0.0000 1074.0647 0.0000 1074.0647 1074.0647 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00453489 DU 0 4.64628 DUDX -1115.11 -1115.11 3166.09 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 122.2179 482.4100 1694.5998 9.1269 -18.5570 -1258.1449 37.1085 0.0000 0.0000 1068.7611 0.0000 1068.7611 1068.7611 0.0000 LINE MINIMIZER BRACKET: DX 0.0011817 0.00335319 DU -0.657402 5.30368 DUDX -1115.11 -0.654437 3166.09 LINE MINIMIZER REDUCING GRADIENT FROM 1063.6 TO 1.0636 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 123.8781 486.1428 1694.0034 9.4866 -18.5244 -1260.2765 37.6992 0.0000 0.0000 1072.4091 0.0000 1072.4091 1072.4091 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00443261 DU 0 3.64807 DUDX -1063.6 -1063.6 2712.34 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 121.8803 482.8059 1694.3472 9.1494 -18.5481 -1258.8031 37.2650 0.0000 0.0000 1068.0966 0.0000 1068.0966 1068.0966 0.0000 LINE MINIMIZER BRACKET: DX 0.00124947 0.00318314 DU -0.66447 4.31254 DUDX -1063.6 0.0822494 2712.34 LINE MINIMIZER REDUCING GRADIENT FROM 893.771 TO 0.893771 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 127.6444 483.7303 1693.3843 9.2912 -18.4869 -1260.9765 37.8413 0.0000 0.0000 1072.4282 0.0000 1072.4282 1072.4282 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00493973 DU 0 4.33159 DUDX -893.771 -893.771 2651.12 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 122.3049 482.5912 1694.0397 9.1206 -18.5328 -1259.3871 37.4023 0.0000 0.0000 1067.5388 0.0000 1067.5388 1067.5388 0.0000 LINE MINIMIZER BRACKET: DX 0.00124671 0.00369302 DU -0.557789 4.88938 DUDX -893.771 -0.604162 2651.12 LINE MINIMIZER REDUCING GRADIENT FROM 1293.65 TO 1.29365 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 124.2601 482.5219 1693.4557 8.9588 -18.4907 -1261.6460 37.9464 0.0000 0.0000 1067.0062 0.0000 1067.0062 1067.0062 0.0000 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: 250 130.3895 484.7164 1693.2333 9.1208 -18.4466 -1263.6329 38.5646 0.0000 0.0000 1073.9451 0.0000 1073.9451 1073.9451 0.0000 LINE MINIMIZER BRACKET: DX 0.003257 0.003257 DU -0.532566 6.93882 DUDX -1293.65 974.008 3306.06 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 122.9188 482.2780 1693.6625 8.9881 -18.5092 -1260.7111 37.7044 0.0000 0.0000 1066.3316 0.0000 1066.3316 1066.3316 0.0000 LINE MINIMIZER BRACKET: DX 0.00186259 0.00139441 DU -1.20723 0.674663 DUDX -1293.65 -1.95248 974.008 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 123.0188 482.2839 1693.6389 8.9825 -18.5077 -1260.8068 37.7280 0.0000 0.0000 1066.3376 0.0000 1066.3376 1066.3376 0.0000 LINE MINIMIZER BRACKET: DX 0.00186259 0.000139441 DU -1.20723 0.00604285 DUDX -1293.65 -1.95248 95.2106 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 122.9284 482.2784 1693.6601 8.9875 -18.5088 -1260.7209 37.7068 0.0000 0.0000 1066.3316 0.0000 1066.3316 1066.3316 0.0000 LINE MINIMIZER BRACKET: DX 1.39441e-05 0.000125497 DU -1.19287e-05 0.00605478 DUDX -1.95248 7.75667 95.2106 LINE MINIMIZER REDUCING GRADIENT FROM 2803.74 TO 2.80374 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 123.2491 483.4805 1693.1904 8.9668 -18.4667 -1263.5578 38.2712 0.0000 0.0000 1065.1335 0.0000 1065.1335 1065.1335 0.0000 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 129.6572 487.0840 1693.1159 9.2518 -18.4225 -1266.0968 38.9086 0.0000 0.0000 1073.4981 0.0000 1073.4981 1073.4981 0.0000 LINE MINIMIZER BRACKET: DX 0.00211236 0.00211236 DU -1.19806 8.36455 DUDX -2803.74 1680.83 6263.98 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 122.4217 482.7542 1693.3213 8.9388 -18.4829 -1262.5315 38.0517 0.0000 0.0000 1064.4732 0.0000 1064.4732 1064.4732 0.0000 LINE MINIMIZER BRACKET: DX 0.00132265 0.000789707 DU -1.85836 0.660303 DUDX -2803.74 -3.526 1680.83 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 122.4663 482.8118 1693.3057 8.9396 -18.4812 -1262.6363 38.0731 0.0000 0.0000 1064.4792 0.0000 1064.4792 1064.4792 0.0000 LINE MINIMIZER BRACKET: DX 0.00132265 7.89707e-05 DU -1.85836 0.00594546 DUDX -2803.74 -3.526 164.37 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 122.4258 482.7598 1693.3197 8.9388 -18.4828 -1262.5420 38.0538 0.0000 0.0000 1064.4731 0.0000 1064.4731 1064.4731 0.0000 LINE MINIMIZER BRACKET: DX 7.89707e-06 7.10736e-05 DU -8.54705e-05 0.00603093 DUDX -3.526 13.2612 164.37 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 122.4246 482.7582 1693.3201 8.9388 -18.4828 -1262.5390 38.0532 0.0000 0.0000 1064.4732 0.0000 1064.4732 1064.4732 0.0000 LINE MINIMIZER BRACKET: DX 2.17413e-06 7.10736e-05 DU -4.90866e-05 0.00603093 DUDX 8.6337 13.2612 164.37 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: 260 122.4258 482.7598 1693.3197 8.9388 -18.4828 -1262.5420 38.0538 0.0000 0.0000 1064.4731 0.0000 1064.4731 1064.4731 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2820.43 TO 2.82043 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 122.6713 485.6344 1692.7082 8.9677 -18.4581 -1266.5118 38.6286 0.0000 0.0000 1063.6402 0.0000 1063.6402 1063.6402 0.0000 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 129.1561 491.0434 1692.4799 9.2403 -18.4313 -1270.1776 39.2729 0.0000 0.0000 1072.5837 0.0000 1072.5837 1072.5837 0.0000 LINE MINIMIZER BRACKET: DX 0.00201878 0.00201878 DU -0.832887 8.94343 DUDX -2820.43 2001.12 6876.97 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 121.8148 484.1369 1692.9168 8.9262 -18.4685 -1264.9024 38.3819 0.0000 0.0000 1062.8058 0.0000 1062.8058 1062.8058 0.0000 LINE MINIMIZER BRACKET: DX 0.00118192 0.000836854 DU -1.66734 0.834457 DUDX -2820.43 -0.38234 2001.12 LINE MINIMIZER REDUCING GRADIENT FROM 2699.14 TO 2.69914 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 122.9551 486.3736 1692.1206 8.7988 -18.4220 -1268.4472 38.9559 0.0000 0.0000 1062.3348 0.0000 1062.3348 1062.3348 0.0000 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 130.5558 491.2332 1691.7405 8.9760 -18.3737 -1271.7270 39.5977 0.0000 0.0000 1072.0025 0.0000 1072.0025 1072.0025 0.0000 LINE MINIMIZER BRACKET: DX 0.00204632 0.00204632 DU -0.470947 9.66764 DUDX -2699.14 2238.74 7211.9 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 121.6399 485.0347 1692.4316 8.8189 -18.4431 -1266.8722 38.6873 0.0000 0.0000 1061.2972 0.0000 1061.2972 1061.2972 0.0000 LINE MINIMIZER BRACKET: DX 0.00111854 0.000927785 DU -1.50862 1.03767 DUDX -2699.14 -0.750502 2238.74 LINE MINIMIZER REDUCING GRADIENT FROM 2179.99 TO 2.17999 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 124.5218 488.2866 1691.0793 9.0223 -18.4099 -1271.0884 39.2677 0.0000 0.0000 1062.6795 0.0000 1062.6795 1062.6795 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00243834 DU 0 1.38236 DUDX -2179.99 -2179.99 3313.42 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 121.7002 485.9390 1691.8458 8.8554 -18.4304 -1268.5764 38.9101 0.0000 0.0000 1060.2436 0.0000 1060.2436 1060.2436 0.0000 LINE MINIMIZER BRACKET: DX 0.00096755 0.00147079 DU -1.05355 2.43591 DUDX -2179.99 0.733842 3313.42 LINE MINIMIZER REDUCING GRADIENT FROM 1757.47 TO 1.75747 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 124.6579 487.7041 1690.5886 9.1882 -18.4045 -1271.8511 39.4805 0.0000 0.0000 1061.3638 0.0000 1061.3638 1061.3638 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00291811 DU 0 1.12018 DUDX -1757.47 -1757.47 2525.55 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: 270 121.9396 486.2528 1691.2851 8.9488 -18.4199 -1269.9505 39.1366 0.0000 0.0000 1059.1924 0.0000 1059.1924 1059.1924 0.0000 LINE MINIMIZER BRACKET: DX 0.00119749 0.00172062 DU -1.0512 2.17139 DUDX -1757.47 0.0301519 2525.55 LINE MINIMIZER REDUCING GRADIENT FROM 1854.23 TO 1.85423 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 126.5891 483.5627 1690.8675 8.9572 -18.4009 -1271.7918 39.6902 0.0000 0.0000 1059.4739 0.0000 1059.4739 1059.4739 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00271544 DU 0 0.281483 DUDX -1854.23 -1854.23 2070.81 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 123.3158 484.6034 1691.0386 8.9152 -18.4111 -1270.8552 39.3909 0.0000 0.0000 1057.9977 0.0000 1057.9977 1057.9977 0.0000 LINE MINIMIZER BRACKET: DX 0.00128584 0.00142961 DU -1.19474 1.47622 DUDX -1854.23 -0.727335 2070.81 LINE MINIMIZER REDUCING GRADIENT FROM 2053.42 TO 2.05342 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 127.4797 483.6193 1690.7270 8.7998 -18.4160 -1272.9339 39.9359 0.0000 0.0000 1059.2118 0.0000 1059.2118 1059.2118 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00239892 DU 0 1.21414 DUDX -2053.42 -2053.42 3072.57 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 124.0008 483.8421 1690.8663 8.8333 -18.4134 -1271.7239 39.6019 0.0000 0.0000 1057.0071 0.0000 1057.0071 1057.0071 0.0000 LINE MINIMIZER BRACKET: DX 0.000962282 0.00143664 DU -0.990526 2.20467 DUDX -2053.42 -1.84283 3072.57 LINE MINIMIZER REDUCING GRADIENT FROM 1393.4 TO 1.3934 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 125.6661 483.6287 1690.8295 8.9009 -18.3972 -1271.8401 40.1074 0.0000 0.0000 1058.8953 0.0000 1058.8953 1058.8953 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00342797 DU 0 1.88813 DUDX -1393.4 -1393.4 2492.21 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 123.5969 483.3804 1690.7982 8.8082 -18.4079 -1271.7979 39.7756 0.0000 0.0000 1056.1536 0.0000 1056.1536 1056.1536 0.0000 LINE MINIMIZER BRACKET: DX 0.00122841 0.00219957 DU -0.85354 2.74167 DUDX -1393.4 0.405094 2492.21 LINE MINIMIZER REDUCING GRADIENT FROM 1312.44 TO 1.31244 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 125.7451 482.5562 1690.6868 8.7467 -18.3998 -1271.6989 40.2345 0.0000 0.0000 1057.8705 0.0000 1057.8705 1057.8705 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00357314 DU 0 1.71691 DUDX -1312.44 -1312.44 2274.77 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 123.4727 482.6517 1690.7005 8.7384 -18.4051 -1271.8000 39.9360 0.0000 0.0000 1055.2941 0.0000 1055.2941 1055.2941 0.0000 LINE MINIMIZER BRACKET: DX 0.00130777 0.00226537 DU -0.85946 2.57638 DUDX -1312.44 0.340163 2274.77 LINE MINIMIZER REDUCING GRADIENT FROM 1251.6 TO 1.2516 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 124.6995 483.9340 1690.0233 8.7889 -18.3993 -1271.0846 40.3732 0.0000 0.0000 1058.3351 0.0000 1058.3351 1058.3351 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00366645 DU 0 3.04092 DUDX -1251.6 -1251.6 2908.59 PRESSURE: 280 0 0 0 0 0 0 0 0 0 GPRESSURE: 280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 280 CPU: 1.06907, 0.00373817/step Wall: 1.06907, 0.00373817/step, 0.00178601 hours remaining, 112.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 280 122.7414 482.6605 1690.4465 8.7160 -18.4034 -1271.6149 40.0606 0.0000 0.0000 1054.6067 0.0000 1054.6067 1054.6067 0.0000 LINE MINIMIZER BRACKET: DX 0.00110258 0.00256387 DU -0.68745 3.72837 DUDX -1251.6 -0.0485658 2908.59 LINE MINIMIZER REDUCING GRADIENT FROM 1165.67 TO 1.16567 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 124.7324 484.6228 1689.0795 9.1493 -18.4015 -1272.5732 40.4857 0.0000 0.0000 1057.0950 0.0000 1057.0950 1057.0950 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0039198 DU 0 2.48826 DUDX -1165.67 -1165.67 2440.07 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 122.4349 482.8763 1689.9397 8.7900 -18.4033 -1271.9615 40.1905 0.0000 0.0000 1053.8666 0.0000 1053.8666 1053.8666 0.0000 LINE MINIMIZER BRACKET: DX 0.00126889 0.0026509 DU -0.740134 3.2284 DUDX -1165.67 -0.248014 2440.07 LINE MINIMIZER REDUCING GRADIENT FROM 1094.73 TO 1.09473 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 126.4774 482.6771 1689.0694 8.9093 -18.4064 -1272.7489 40.5695 0.0000 0.0000 1056.5473 0.0000 1056.5473 1056.5473 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00414833 DU 0 2.68079 DUDX -1094.73 -1094.73 2392.25 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 122.7210 482.3874 1689.6136 8.7791 -18.4043 -1272.2489 40.3018 0.0000 0.0000 1053.1497 0.0000 1053.1497 1053.1497 0.0000 LINE MINIMIZER BRACKET: DX 0.00130425 0.00284408 DU -0.716826 3.39761 DUDX -1094.73 -1.08888 2392.25 LINE MINIMIZER REDUCING GRADIENT FROM 1246.27 TO 1.24627 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 126.5168 481.8930 1688.8184 8.5875 -18.3951 -1272.7742 40.6635 0.0000 0.0000 1055.3098 0.0000 1055.3098 1055.3098 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00362565 DU 0 2.16006 DUDX -1246.27 -1246.27 2438.71 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 123.0747 481.8090 1689.2856 8.6674 -18.4016 -1272.4650 40.4159 0.0000 0.0000 1052.3859 0.0000 1052.3859 1052.3859 0.0000 LINE MINIMIZER BRACKET: DX 0.0012265 0.00239915 DU -0.763875 2.92393 DUDX -1246.27 -0.587297 2438.71 LINE MINIMIZER REDUCING GRADIENT FROM 1278.88 TO 1.27888 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 126.1300 484.0115 1687.7428 8.6707 -18.3918 -1273.8345 40.7802 0.0000 0.0000 1055.1090 0.0000 1055.1090 1055.1090 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00354574 DU 0 2.7231 DUDX -1278.88 -1278.88 2816.43 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 123.0342 482.1005 1688.7440 8.6112 -18.3991 -1272.9361 40.5213 0.0000 0.0000 1051.6760 0.0000 1051.6760 1051.6760 0.0000 LINE MINIMIZER BRACKET: DX 0.00110769 0.00243806 DU -0.709854 3.43296 DUDX -1278.88 -0.66867 2816.43 LINE MINIMIZER REDUCING GRADIENT FROM 1097.68 TO 1.09768 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 126.6031 483.4558 1687.2767 8.9308 -18.3799 -1273.3509 40.8451 0.0000 0.0000 1055.3807 0.0000 1055.3807 1055.3807 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00403788 DU 0 3.70474 DUDX -1097.68 -1097.68 2930.82 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: 290 122.9322 482.0682 1688.2941 8.6589 -18.3940 -1273.0884 40.6017 0.0000 0.0000 1051.0727 0.0000 1051.0727 1051.0727 0.0000 LINE MINIMIZER BRACKET: DX 0.00109973 0.00293815 DU -0.60329 4.30803 DUDX -1097.68 -0.250542 2930.82 LINE MINIMIZER REDUCING GRADIENT FROM 1073.11 TO 1.07311 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 125.9536 483.6080 1687.0451 9.3267 -18.3852 -1273.2490 40.8878 0.0000 0.0000 1055.1871 0.0000 1055.1871 1055.1871 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00396012 DU 0 4.11436 DUDX -1073.11 -1073.11 3150.72 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 122.6720 482.0521 1687.9250 8.7738 -18.3920 -1273.1645 40.6673 0.0000 0.0000 1050.5337 0.0000 1050.5337 1050.5337 0.0000 LINE MINIMIZER BRACKET: DX 0.00100604 0.00295407 DU -0.538985 4.65334 DUDX -1073.11 -0.674432 3150.72 LINE MINIMIZER REDUCING GRADIENT FROM 935.943 TO 0.935943 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 124.0901 484.6835 1686.7531 9.4186 -18.3941 -1272.7327 40.9502 0.0000 0.0000 1054.7687 0.0000 1054.7687 1054.7687 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00441863 DU 0 4.23502 DUDX -935.943 -935.943 2853.28 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 121.9847 482.3226 1687.5859 8.8860 -18.3928 -1273.0942 40.7299 0.0000 0.0000 1050.0221 0.0000 1050.0221 1050.0221 0.0000 LINE MINIMIZER BRACKET: DX 0.00109154 0.0033271 DU -0.511631 4.74665 DUDX -935.943 -0.482791 2853.28 LINE MINIMIZER REDUCING GRADIENT FROM 840.826 TO 0.840826 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 123.0610 485.3097 1686.6481 9.0127 -18.3842 -1272.5901 41.0204 0.0000 0.0000 1054.0774 0.0000 1054.0774 1054.0774 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00486971 DU 0 4.05535 DUDX -840.826 -840.826 2510.25 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 121.2852 482.6736 1687.2907 8.8604 -18.3909 -1273.0060 40.7952 0.0000 0.0000 1049.5082 0.0000 1049.5082 1049.5082 0.0000 LINE MINIMIZER BRACKET: DX 0.00122329 0.00364642 DU -0.51394 4.56929 DUDX -840.826 0.148321 2510.25 LINE MINIMIZER REDUCING GRADIENT FROM 886.796 TO 0.886796 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 125.2122 483.6097 1686.5850 8.6105 -18.3808 -1273.2515 41.0918 0.0000 0.0000 1053.4768 0.0000 1053.4768 1053.4768 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00464459 DU 0 3.96866 DUDX -886.796 -886.796 2599.22 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 121.2667 482.5344 1687.0595 8.7560 -18.3886 -1273.1063 40.8623 0.0000 0.0000 1048.9841 0.0000 1048.9841 1048.9841 0.0000 LINE MINIMIZER BRACKET: DX 0.00118271 0.00346189 DU -0.524042 4.4927 DUDX -886.796 -0.316412 2599.22 LINE MINIMIZER REDUCING GRADIENT FROM 856.264 TO 0.856264 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 125.0990 482.6481 1686.9136 8.9511 -18.3912 -1273.1351 41.1789 0.0000 0.0000 1053.2643 0.0000 1053.2643 1053.2643 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.56269 LDB: ============== END OF LOAD BALANCING =============== 4.5627 LDB: =============== DONE WITH MIGRATION ================ 4.56276 LINE MINIMIZER BRACKET: DX 0 0.0048833 DU 0 4.28021 DUDX -856.264 -856.264 2610.89 PRESSURE: 300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 1 CPUs 0.00374006 s/step 0.0216439 days/ns 112.73 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 121.2174 482.1560 1686.9610 8.7478 -18.3894 -1273.1568 40.9315 0.0000 0.0000 1048.4675 0.0000 1048.4675 1048.4675 0.0000 LINE MINIMIZER BRACKET: DX 0.00120657 0.00367673 DU -0.516638 4.79685 DUDX -856.264 -0.329887 2610.89 LINE MINIMIZER REDUCING GRADIENT FROM 870.746 TO 0.870746 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 127.9777 480.1597 1686.4945 9.1020 -18.4062 -1273.4885 41.2962 0.0000 0.0000 1053.1354 0.0000 1053.1354 1053.1354 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00484825 DU 0 4.6679 DUDX -870.746 -870.746 2793.32 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 121.7994 481.2476 1686.7944 8.7899 -18.3939 -1273.2793 41.0087 0.0000 0.0000 1047.9668 0.0000 1047.9668 1047.9668 0.0000 LINE MINIMIZER BRACKET: DX 0.00115121 0.00369704 DU -0.50072 5.16862 DUDX -870.746 0.416659 2793.32 LINE MINIMIZER REDUCING GRADIENT FROM 801.998 TO 0.801998 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 126.9623 481.0499 1686.0286 9.0085 -18.4144 -1273.2776 41.4191 0.0000 0.0000 1052.7764 0.0000 1052.7764 1052.7764 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0052333 DU 0 4.80961 DUDX -801.998 -801.998 2638.93 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 121.9849 480.7884 1686.5482 8.7847 -18.3992 -1273.3243 41.0943 0.0000 0.0000 1047.4769 0.0000 1047.4769 1047.4769 0.0000 LINE MINIMIZER BRACKET: DX 0.00121935 0.00401395 DU -0.489857 5.29947 DUDX -801.998 -0.306006 2638.93 LINE MINIMIZER REDUCING GRADIENT FROM 812.303 TO 0.812303 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 125.3602 483.0897 1685.6510 9.1552 -18.4273 -1272.7587 41.5246 0.0000 0.0000 1053.5946 0.0000 1053.5946 1053.5946 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00505186 DU 0 6.11765 DUDX -812.303 -812.303 3235.2 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 121.6180 480.8018 1686.3139 8.8163 -18.4052 -1273.2530 41.1718 0.0000 0.0000 1047.0636 0.0000 1047.0636 1047.0636 0.0000 LINE MINIMIZER BRACKET: DX 0.00101411 0.00403775 DU -0.413334 6.53098 DUDX -812.303 -0.617026 3235.2 LINE MINIMIZER REDUCING GRADIENT FROM 627.91 TO 0.62791 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 126.0588 484.1030 1685.3861 9.3213 -18.4341 -1273.5836 41.5954 0.0000 0.0000 1054.4469 0.0000 1054.4469 1054.4469 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00624302 DU 0 7.3833 DUDX -627.91 -627.91 2994.71 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 121.3608 480.9349 1686.0982 8.8481 -18.4103 -1273.3455 41.2376 0.0000 0.0000 1046.7236 0.0000 1046.7236 1046.7236 0.0000 LINE MINIMIZER BRACKET: DX 0.00108255 0.00516047 DU -0.339927 7.72323 DUDX -627.91 -0.12375 2994.71 LINE MINIMIZER REDUCING GRADIENT FROM 522.329 TO 0.522329 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 127.6754 483.5254 1686.0778 8.9816 -18.4254 -1273.3861 41.6879 0.0000 0.0000 1056.1366 0.0000 1056.1366 1056.1366 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00705827 DU 0 9.41299 DUDX -522.329 -522.329 3191.42 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: 310 121.2021 480.8919 1686.0462 8.8212 -18.4125 -1273.3773 41.2948 0.0000 0.0000 1046.4664 0.0000 1046.4664 1046.4664 0.0000 LINE MINIMIZER BRACKET: DX 0.000993225 0.00606504 DU -0.257241 9.67023 DUDX -522.329 -0.210853 3191.42 LINE MINIMIZER REDUCING GRADIENT FROM 425.287 TO 0.425287 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 126.2699 484.5421 1685.6808 8.6209 -18.4188 -1275.3428 41.8465 0.0000 0.0000 1053.1986 0.0000 1053.1986 1053.1986 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00809777 DU 0 6.73216 DUDX -425.287 -425.287 2086.54 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 121.1389 481.1307 1685.9359 8.7408 -18.4141 -1273.7397 41.3815 0.0000 0.0000 1046.1740 0.0000 1046.1740 1046.1740 0.0000 LINE MINIMIZER BRACKET: DX 0.00137027 0.00672751 DU -0.292414 7.02457 DUDX -425.287 0.162561 2086.54 LINE MINIMIZER REDUCING GRADIENT FROM 513.27 TO 0.51327 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 124.6245 483.9703 1685.8017 8.7348 -18.4201 -1276.1540 42.0020 0.0000 0.0000 1050.5592 0.0000 1050.5592 1050.5592 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00641973 DU 0 4.38526 DUDX -513.27 -513.27 1878.76 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 121.0734 481.3840 1685.8601 8.7034 -18.4155 -1274.2921 41.5071 0.0000 0.0000 1045.8203 0.0000 1045.8203 1045.8203 0.0000 LINE MINIMIZER BRACKET: DX 0.00137712 0.00504262 DU -0.353652 4.73891 DUDX -513.27 -0.247527 1878.76 LINE MINIMIZER REDUCING GRADIENT FROM 586.944 TO 0.586944 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 126.7435 480.9205 1686.5224 8.7190 -18.4127 -1277.0467 42.1559 0.0000 0.0000 1049.6019 0.0000 1049.6019 1049.6019 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00550814 DU 0 3.78155 DUDX -586.944 -586.944 1959.07 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 121.6148 480.9195 1685.9683 8.6719 -18.4153 -1274.9597 41.6486 0.0000 0.0000 1045.4481 0.0000 1045.4481 1045.4481 0.0000 LINE MINIMIZER BRACKET: DX 0.00126934 0.0042388 DU -0.372237 4.15379 DUDX -586.944 -0.196191 1959.07 LINE MINIMIZER REDUCING GRADIENT FROM 509.701 TO 0.509701 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 129.0321 482.2205 1686.4408 8.9037 -18.3930 -1280.1359 42.3705 0.0000 0.0000 1050.4388 0.0000 1050.4388 1050.4388 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00635218 DU 0 4.9907 DUDX -509.701 -509.701 2084 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 122.2084 480.8737 1686.0131 8.6695 -18.4111 -1276.0070 41.7830 0.0000 0.0000 1045.1296 0.0000 1045.1296 1045.1296 0.0000 LINE MINIMIZER BRACKET: DX 0.00124973 0.00510245 DU -0.318523 5.30922 DUDX -509.701 -0.312841 2084 LINE MINIMIZER REDUCING GRADIENT FROM 574.19 TO 0.57419 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 125.4997 486.3578 1686.3768 8.9446 -18.3874 -1281.4891 42.5736 0.0000 0.0000 1049.8758 0.0000 1049.8758 1049.8758 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00573867 DU 0 4.74625 DUDX -574.19 -574.19 2230.87 PRESSURE: 320 0 0 0 0 0 0 0 0 0 GPRESSURE: 320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 320 CPU: 1.21908, 0.00375008/step Wall: 1.21908, 0.00375008/step, 0.00175004 hours remaining, 112.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 320 122.0252 481.6613 1686.0455 8.6928 -18.4064 -1277.1625 41.9365 0.0000 0.0000 1044.7923 0.0000 1044.7923 1044.7923 0.0000 LINE MINIMIZER BRACKET: DX 0.00117576 0.00456291 DU -0.337307 5.08356 DUDX -574.19 -0.362498 2230.87 LINE MINIMIZER REDUCING GRADIENT FROM 523.898 TO 0.523898 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 126.5255 485.9307 1686.1078 8.8988 -18.3921 -1282.8188 42.7620 0.0000 0.0000 1049.0140 0.0000 1049.0140 1049.0140 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00647738 DU 0 4.22169 DUDX -523.898 -523.898 1829.08 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 122.1961 482.2764 1686.0055 8.6894 -18.4037 -1278.4609 42.1105 0.0000 0.0000 1044.4132 0.0000 1044.4132 1044.4132 0.0000 LINE MINIMIZER BRACKET: DX 0.00144323 0.00503415 DU -0.379101 4.60079 DUDX -523.898 -0.198006 1829.08 LINE MINIMIZER REDUCING GRADIENT FROM 615.209 TO 0.615209 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 124.6202 486.2683 1686.3787 8.8173 -18.4080 -1282.4217 42.9563 0.0000 0.0000 1048.2111 0.0000 1048.2111 1048.2111 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00565852 DU 0 3.79789 DUDX -615.209 -615.209 1956.15 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 121.9564 482.8730 1686.0412 8.6783 -18.4052 -1279.4457 42.3014 0.0000 0.0000 1043.9993 0.0000 1043.9993 1043.9993 0.0000 LINE MINIMIZER BRACKET: DX 0.00135308 0.00430544 DU -0.413912 4.2118 DUDX -615.209 0.506288 1956.15 LINE MINIMIZER REDUCING GRADIENT FROM 660.83 TO 0.66083 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 126.2420 488.1668 1685.6311 8.8805 -18.4056 -1284.6955 43.1895 0.0000 0.0000 1049.0089 0.0000 1049.0089 1049.0089 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00536955 DU 0 5.00965 DUDX -660.83 -660.83 2524.41 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 121.9041 483.6395 1685.9082 8.6826 -18.4056 -1280.5739 42.4747 0.0000 0.0000 1043.6296 0.0000 1043.6296 1043.6296 0.0000 LINE MINIMIZER BRACKET: DX 0.00111317 0.00425637 DU -0.36962 5.37927 DUDX -660.83 -0.0362275 2524.41 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 683.739 TO 0.683739 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 212.7290 498.4326 1688.1030 9.6853 -18.4270 -1276.9794 42.4172 0.0000 0.0000 1155.9606 0.0000 1155.9606 1155.9606 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0121739 DU 0 112.331 DUDX -683.739 -683.739 19044.4 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 122.1227 483.4062 1686.0390 8.6232 -18.4079 -1280.2474 42.4657 0.0000 0.0000 1044.0015 0.0000 1044.0015 1044.0015 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121739 DU 0 0.371868 DUDX -683.739 -683.739 1296.83 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 121.7567 483.5165 1685.9512 8.6583 -18.4065 -1280.4624 42.4715 0.0000 0.0000 1043.4853 0.0000 1043.4853 1043.4853 0.0000 LINE MINIMIZER BRACKET: DX 0.000420732 0.000796659 DU -0.144358 0.516226 DUDX -683.739 -2.60321 1296.83 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: 330 121.7552 483.4982 1685.9596 8.6541 -18.4064 -1280.4402 42.4709 0.0000 0.0000 1043.4914 0.0000 1043.4914 1043.4914 0.0000 LINE MINIMIZER BRACKET: DX 0.000420732 7.96659e-05 DU -0.144358 0.00610395 DUDX -683.739 -2.60321 127.372 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 121.7562 483.5146 1685.9520 8.6578 -18.4065 -1280.4591 42.4714 0.0000 0.0000 1043.4865 0.0000 1043.4865 1043.4865 0.0000 LINE MINIMIZER BRACKET: DX 0.000420732 7.96659e-06 DU -0.144358 0.00125939 DUDX -683.739 -2.60321 10.3943 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 121.7567 483.5163 1685.9513 8.6582 -18.4065 -1280.4617 42.4715 0.0000 0.0000 1043.4858 0.0000 1043.4858 1043.4858 0.0000 LINE MINIMIZER BRACKET: DX 0.000420732 7.96659e-07 DU -0.144358 0.000505345 DUDX -683.739 -2.60321 -1.31263 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 121.7567 483.5165 1685.9512 8.6583 -18.4065 -1280.4624 42.4715 0.0000 0.0000 1043.4853 0.0000 1043.4853 1043.4853 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 182.748 TO 0.182748 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 231.9624 543.2074 1698.1456 23.7122 -18.4255 -1271.2462 42.3920 0.0000 0.0000 1249.7480 0.0000 1249.7480 1249.7480 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0547497 DU 0 206.263 DUDX -182.748 -182.748 7711.45 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 123.3341 482.3091 1686.1861 8.6669 -18.4085 -1279.8685 42.4295 0.0000 0.0000 1044.6487 0.0000 1044.6487 1044.6487 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00547497 DU 0 1.1634 DUDX -182.748 -182.748 607.868 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 121.9351 483.0978 1685.9862 8.6297 -18.4069 -1280.3321 42.4611 0.0000 0.0000 1043.3709 0.0000 1043.3709 1043.3709 0.0000 LINE MINIMIZER BRACKET: DX 0.00126573 0.00420924 DU -0.114385 1.27778 DUDX -182.748 -0.777559 607.868 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 122.0192 482.9767 1686.0002 8.6243 -18.4071 -1280.2873 42.4577 0.0000 0.0000 1043.3837 0.0000 1043.3837 1043.3837 0.0000 LINE MINIMIZER BRACKET: DX 0.00126573 0.000420924 DU -0.114385 0.0127856 DUDX -182.748 -0.777559 60.0879 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 121.9430 483.0853 1685.9875 8.6291 -18.4068 -1280.3288 42.4608 0.0000 0.0000 1043.3700 0.0000 1043.3700 1043.3700 0.0000 LINE MINIMIZER BRACKET: DX 4.20924e-05 0.000378831 DU -0.000906759 0.0136924 DUDX -0.777559 5.30933 60.0879 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 121.9422 483.0865 1685.9874 8.6291 -18.4068 -1280.3288 42.4608 0.0000 0.0000 1043.3705 0.0000 1043.3705 1043.3705 0.0000 LINE MINIMIZER BRACKET: DX 4.20924e-06 0.000378831 DU -0.000491918 0.0136924 DUDX 4.70008 5.30933 60.0879 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: 340 121.9430 483.0853 1685.9875 8.6291 -18.4068 -1280.3288 42.4608 0.0000 0.0000 1043.3700 0.0000 1043.3700 1043.3700 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 176.291 TO 0.176291 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 219.0407 539.3784 1692.0622 18.4698 -18.5184 -1270.2453 42.1692 0.0000 0.0000 1222.3566 0.0000 1222.3566 1222.3566 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0515007 DU 0 178.987 DUDX -176.291 -176.291 7122.65 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 123.5639 481.9631 1685.8402 8.7555 -18.4182 -1279.7578 42.3912 0.0000 0.0000 1044.3380 0.0000 1044.3380 1044.3380 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00515007 DU 0 0.968056 DUDX -176.291 -176.291 552.405 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 122.1698 482.6790 1685.9373 8.6431 -18.4097 -1280.2006 42.4431 0.0000 0.0000 1043.2620 0.0000 1043.2620 1043.2620 0.0000 LINE MINIMIZER BRACKET: DX 0.00124624 0.00390383 DU -0.107941 1.076 DUDX -176.291 -1.16023 552.405 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 122.2626 482.5686 1685.9233 8.6496 -18.4103 -1280.1568 42.4377 0.0000 0.0000 1043.2746 0.0000 1043.2746 1043.2746 0.0000 LINE MINIMIZER BRACKET: DX 0.00124624 0.000390383 DU -0.107941 0.0125993 DUDX -176.291 -1.16023 54.1894 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 122.1786 482.6676 1685.9359 8.6437 -18.4097 -1280.1951 42.4426 0.0000 0.0000 1043.2635 0.0000 1043.2635 1043.2635 0.0000 LINE MINIMIZER BRACKET: DX 0.00124624 3.90383e-05 DU -0.107941 0.00148389 DUDX -176.291 -1.16023 4.37363 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 122.1707 482.6779 1685.9372 8.6432 -18.4097 -1280.2011 42.4431 0.0000 0.0000 1043.2612 0.0000 1043.2612 1043.2612 0.0000 LINE MINIMIZER BRACKET: DX 3.90383e-06 3.51345e-05 DU -0.000840348 0.00232423 DUDX -1.16023 -0.608531 4.37363 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 122.1715 482.6769 1685.9371 8.6432 -18.4097 -1280.1988 42.4430 0.0000 0.0000 1043.2632 0.0000 1043.2632 1043.2632 0.0000 LINE MINIMIZER BRACKET: DX 3.90383e-06 3.51345e-06 DU -0.000840348 0.00196463 DUDX -1.16023 -0.608531 -0.11039 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 122.1707 482.6779 1685.9372 8.6432 -18.4097 -1280.2011 42.4431 0.0000 0.0000 1043.2612 0.0000 1043.2612 1043.2612 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 173.909 TO 0.173909 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 177.6665 513.9354 1688.9550 13.0269 -18.6422 -1268.6875 41.9647 0.0000 0.0000 1148.2187 0.0000 1148.2187 1148.2187 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0384414 DU 0 104.957 DUDX -173.909 -173.909 5632.93 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: 350 122.0708 482.4858 1685.8570 8.6775 -18.4331 -1279.3170 42.3681 0.0000 0.0000 1043.7092 0.0000 1043.7092 1043.7092 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00384414 DU 0 0.448009 DUDX -173.909 -173.909 406.41 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 122.0091 482.5442 1685.9042 8.6441 -18.4166 -1279.9424 42.4200 0.0000 0.0000 1043.1626 0.0000 1043.1626 1043.1626 0.0000 LINE MINIMIZER BRACKET: DX 0.00115084 0.0026933 DU -0.0985903 0.546599 DUDX -173.909 -0.596436 406.41 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 121.9876 482.5221 1685.8976 8.6454 -18.4184 -1279.8803 42.4147 0.0000 0.0000 1043.1686 0.0000 1043.1686 1043.1686 0.0000 LINE MINIMIZER BRACKET: DX 0.00115084 0.00026933 DU -0.0985903 0.0060264 DUDX -173.909 -0.596436 40.1051 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 122.0067 482.5418 1685.9035 8.6442 -18.4169 -1279.9363 42.4195 0.0000 0.0000 1043.1624 0.0000 1043.1624 1043.1624 0.0000 LINE MINIMIZER BRACKET: DX 2.6933e-05 0.000242397 DU -0.000175625 0.00620202 DUDX -0.596436 3.47168 40.1051 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 122.0071 482.5422 1685.9036 8.6442 -18.4169 -1279.9377 42.4195 0.0000 0.0000 1043.1621 0.0000 1043.1621 1043.1621 0.0000 LINE MINIMIZER BRACKET: DX 2.22543e-05 4.67864e-06 DU -0.000449773 0.000274147 DUDX -0.596436 2.76802 3.47168 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 122.0073 482.5424 1685.9037 8.6442 -18.4168 -1279.9375 42.4196 0.0000 0.0000 1043.1629 0.0000 1043.1629 1043.1629 0.0000 LINE MINIMIZER BRACKET: DX 2.22543e-06 4.67864e-06 DU -0.00072891 0.000274147 DUDX 2.43174 2.76802 3.47168 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 122.0071 482.5422 1685.9036 8.6442 -18.4169 -1279.9377 42.4195 0.0000 0.0000 1043.1621 0.0000 1043.1621 1043.1621 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 214.407 TO 0.214407 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 151.0331 496.1748 1686.8691 11.5201 -18.5619 -1273.3046 41.9859 0.0000 0.0000 1095.7164 0.0000 1095.7164 1095.7164 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0247399 DU 0 52.5542 DUDX -214.407 -214.407 4459.66 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 122.2130 482.1548 1685.7530 8.6335 -18.4315 -1279.4676 42.3553 0.0000 0.0000 1043.2106 0.0000 1043.2106 1043.2106 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00247399 DU 0 0.0484214 DUDX -214.407 -214.407 253.549 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 122.0268 482.3168 1685.8278 8.6310 -18.4235 -1279.7302 42.3896 0.0000 0.0000 1043.0383 0.0000 1043.0383 1043.0383 0.0000 LINE MINIMIZER BRACKET: DX 0.00113352 0.00134047 DU -0.123818 0.172239 DUDX -214.407 -0.145787 253.549 LINE MINIMIZER REDUCING GRADIENT FROM 193.735 TO 0.193735 PRESSURE: 360 0 0 0 0 0 0 0 0 0 GPRESSURE: 360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 360 CPU: 1.3664, 0.0036831/step Wall: 1.3664, 0.0036831/step, 0.00167785 hours remaining, 112.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 360 132.5265 499.1082 1686.9344 10.6665 -18.5260 -1276.4628 42.0658 0.0000 0.0000 1076.3127 0.0000 1076.3127 1076.3127 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0230394 DU 0 33.2744 DUDX -193.735 -193.735 3083.06 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 121.4337 482.7257 1685.7732 8.6773 -18.4338 -1279.5471 42.3418 0.0000 0.0000 1042.9708 0.0000 1042.9708 1042.9708 0.0000 LINE MINIMIZER BRACKET: DX 0.00230394 0.0207355 DU -0.0674923 33.3419 DUDX -193.735 133.49 3083.06 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 121.6329 482.5239 1685.7912 8.6541 -18.4296 -1279.6235 42.3610 0.0000 0.0000 1042.9098 0.0000 1042.9098 1042.9098 0.0000 LINE MINIMIZER BRACKET: DX 0.00135928 0.000944665 DU -0.128506 0.0610141 DUDX -193.735 -0.747253 133.49 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 121.6102 482.5419 1685.7891 8.6561 -18.4302 -1279.6179 42.3590 0.0000 0.0000 1042.9082 0.0000 1042.9082 1042.9082 0.0000 LINE MINIMIZER BRACKET: DX 9.44665e-05 0.000850198 DU -0.0015895 0.0626036 DUDX -0.747253 12.6776 133.49 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 121.6150 482.5380 1685.7895 8.6557 -18.4300 -1279.6188 42.3594 0.0000 0.0000 1042.9088 0.0000 1042.9088 1042.9088 0.0000 LINE MINIMIZER BRACKET: DX 2.02959e-05 0.000850198 DU -0.000575827 0.0626036 DUDX 9.79278 12.6776 133.49 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 121.6102 482.5419 1685.7891 8.6561 -18.4302 -1279.6179 42.3590 0.0000 0.0000 1042.9082 0.0000 1042.9082 1042.9082 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 248.044 TO 0.248044 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 129.2684 489.9227 1687.5507 10.3087 -18.4916 -1277.1366 42.0794 0.0000 0.0000 1063.5018 0.0000 1063.5018 1063.5018 0.0000 LINE MINIMIZER BRACKET: DX 0 0.014835 DU 0 20.5936 DUDX -248.044 -248.044 3024.27 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 121.3000 482.5141 1685.8387 8.7252 -18.4363 -1279.4780 42.3187 0.0000 0.0000 1042.7823 0.0000 1042.7823 1042.7823 0.0000 LINE MINIMIZER BRACKET: DX 0.0014835 0.0133515 DU -0.125894 20.7195 DUDX -248.044 78.8683 3024.27 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 121.3529 482.5052 1685.8242 8.7066 -18.4350 -1279.5136 42.3282 0.0000 0.0000 1042.7685 0.0000 1042.7685 1042.7685 0.0000 LINE MINIMIZER BRACKET: DX 0.00112621 0.000357297 DU -0.139764 0.0138697 DUDX -248.044 0.108716 78.8683 LINE MINIMIZER REDUCING GRADIENT FROM 252.302 TO 0.252302 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 136.1484 483.6454 1687.3813 10.2569 -18.4467 -1279.0462 42.1518 0.0000 0.0000 1062.0908 0.0000 1062.0908 1062.0908 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0138437 DU 0 19.3224 DUDX -252.302 -252.302 3043.2 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: 370 121.7226 481.9903 1685.8710 8.7549 -18.4361 -1279.5526 42.2998 0.0000 0.0000 1042.6497 0.0000 1042.6497 1042.6497 0.0000 LINE MINIMIZER BRACKET: DX 0.00138437 0.0124594 DU -0.11878 19.4412 DUDX -252.302 77.4715 3043.2 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 121.6125 482.0998 1685.8577 8.7413 -18.4357 -1279.5462 42.3063 0.0000 0.0000 1042.6356 0.0000 1042.6356 1042.6356 0.0000 LINE MINIMIZER BRACKET: DX 0.00105593 0.000328438 DU -0.132822 0.0140418 DUDX -252.302 -0.774005 77.4715 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 121.6229 482.0885 1685.8589 8.7426 -18.4358 -1279.5461 42.3056 0.0000 0.0000 1042.6367 0.0000 1042.6367 1042.6367 0.0000 LINE MINIMIZER BRACKET: DX 0.00105593 3.28438e-05 DU -0.132822 0.00103623 DUDX -252.302 -0.774005 7.05026 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 121.6136 482.0986 1685.8578 8.7414 -18.4358 -1279.5468 42.3062 0.0000 0.0000 1042.6351 0.0000 1042.6351 1042.6351 0.0000 LINE MINIMIZER BRACKET: DX 3.28438e-06 2.95594e-05 DU -0.000533708 0.00156994 DUDX -0.774005 0.00851103 7.05026 LINE MINIMIZER REDUCING GRADIENT FROM 241.154 TO 0.241154 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 129.4636 485.7786 1687.4320 9.7251 -18.4625 -1278.8503 42.2714 0.0000 0.0000 1057.3580 0.0000 1057.3580 1057.3580 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0130624 DU 0 14.7229 DUDX -241.154 -241.154 2499.7 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 121.5796 481.9138 1685.9283 8.7626 -18.4388 -1279.5410 42.2941 0.0000 0.0000 1042.4986 0.0000 1042.4986 1042.4986 0.0000 LINE MINIMIZER BRACKET: DX 0.00130624 0.0117561 DU -0.136512 14.8594 DUDX -241.154 31.9103 2499.7 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 121.5742 481.9291 1685.9191 8.7592 -18.4380 -1279.5393 42.2954 0.0000 0.0000 1042.4997 0.0000 1042.4997 1042.4997 0.0000 LINE MINIMIZER BRACKET: DX 0.000152775 0.0117561 DU -0.0010926 14.8594 DUDX -0.0394501 31.9103 2499.7 LINE MINIMIZER REDUCING GRADIENT FROM 216.636 TO 0.216636 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 127.7326 485.8695 1686.7490 9.5592 -18.4436 -1281.3435 42.3643 0.0000 0.0000 1052.4874 0.0000 1052.4874 1052.4874 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0132317 DU 0 9.98773 DUDX -216.636 -216.636 1732.29 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 121.6537 481.9197 1685.9326 8.7728 -18.4391 -1279.7964 42.2956 0.0000 0.0000 1042.3390 0.0000 1042.3390 1042.3390 0.0000 LINE MINIMIZER BRACKET: DX 0.00147533 0.0117564 DU -0.160741 10.1485 DUDX -216.636 -0.674231 1732.29 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 121.8257 481.9925 1685.9577 8.7972 -18.4395 -1279.9916 42.2970 0.0000 0.0000 1042.4389 0.0000 1042.4389 1042.4389 0.0000 LINE MINIMIZER BRACKET: DX 0.00147533 0.00117564 DU -0.160741 0.0999808 DUDX -216.636 -0.674231 171.621 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: 380 121.6666 481.9237 1685.9346 8.7747 -18.4391 -1279.8175 42.2956 0.0000 0.0000 1042.3387 0.0000 1042.3387 1042.3387 0.0000 LINE MINIMIZER BRACKET: DX 0.000117564 0.00105808 DU -0.000268533 0.100249 DUDX -0.674231 16.5499 171.621 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 121.6608 481.9219 1685.9337 8.7739 -18.4391 -1279.8084 42.2956 0.0000 0.0000 1042.3383 0.0000 1042.3383 1042.3383 0.0000 LINE MINIMIZER BRACKET: DX 6.59109e-05 5.16531e-05 DU -0.000664727 0.000396195 DUDX -0.674231 8.97849 16.5499 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 121.6591 481.9213 1685.9334 8.7736 -18.4391 -1279.8063 42.2956 0.0000 0.0000 1042.3377 0.0000 1042.3377 1042.3377 0.0000 LINE MINIMIZER BRACKET: DX 5.03898e-05 1.55211e-05 DU -0.0012835 0.000618775 DUDX -0.674231 6.70721 8.97849 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 121.6586 481.9211 1685.9334 8.7735 -18.4391 -1279.8057 42.2956 0.0000 0.0000 1042.3373 0.0000 1042.3373 1042.3373 0.0000 LINE MINIMIZER BRACKET: DX 4.51383e-05 5.25154e-06 DU -0.00160648 0.000322975 DUDX -0.674231 5.93612 6.70721 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 121.6581 481.9210 1685.9333 8.7735 -18.4392 -1279.8052 42.2956 0.0000 0.0000 1042.3370 0.0000 1042.3370 1042.3370 0.0000 LINE MINIMIZER BRACKET: DX 4.06244e-05 4.51383e-06 DU -0.00195707 0.000350592 DUDX -0.674231 5.27672 5.93612 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 121.6576 481.9209 1685.9332 8.7734 -18.4391 -1279.8042 42.2956 0.0000 0.0000 1042.3373 0.0000 1042.3373 1042.3373 0.0000 LINE MINIMIZER BRACKET: DX 4.06244e-06 4.51383e-06 DU -0.000336155 0.000350592 DUDX 4.68498 5.27672 5.93612 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 121.6581 481.9210 1685.9333 8.7735 -18.4392 -1279.8052 42.2956 0.0000 0.0000 1042.3370 0.0000 1042.3370 1042.3370 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 281.601 TO 0.281601 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 126.8268 485.3016 1686.8466 9.4256 -18.4422 -1282.6701 42.3497 0.0000 0.0000 1049.6380 0.0000 1049.6380 1049.6380 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00939233 DU 0 7.30103 DUDX -281.601 -281.601 1836.75 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 121.8071 481.9490 1685.9887 8.8027 -18.4398 -1280.2421 42.2953 0.0000 0.0000 1042.1611 0.0000 1042.1611 1042.1611 0.0000 LINE MINIMIZER BRACKET: DX 0.00124884 0.00814349 DU -0.175904 7.47693 DUDX -281.601 0.0189848 1836.75 LINE MINIMIZER REDUCING GRADIENT FROM 294.183 TO 0.294183 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 124.7460 487.7941 1686.6119 9.4383 -18.4491 -1283.3131 42.3436 0.0000 0.0000 1049.1717 0.0000 1049.1717 1049.1717 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00883945 DU 0 7.01063 DUDX -294.183 -294.183 1881.28 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: 390 121.6369 482.3597 1686.0106 8.8331 -18.4408 -1280.7094 42.2947 0.0000 0.0000 1041.9848 0.0000 1041.9848 1041.9848 0.0000 LINE MINIMIZER BRACKET: DX 0.00119582 0.00764363 DU -0.176317 7.18694 DUDX -294.183 0.11351 1881.28 LINE MINIMIZER REDUCING GRADIENT FROM 290.282 TO 0.290282 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 123.8556 490.1654 1686.0268 9.1374 -18.4467 -1284.2156 42.3823 0.0000 0.0000 1048.9052 0.0000 1048.9052 1048.9052 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00862529 DU 0 6.92038 DUDX -290.282 -290.282 1898.85 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 121.3862 483.0252 1685.9542 8.8172 -18.4422 -1281.2220 42.2999 0.0000 0.0000 1041.8185 0.0000 1041.8185 1041.8185 0.0000 LINE MINIMIZER BRACKET: DX 0.00114576 0.00747952 DU -0.166239 7.08662 DUDX -290.282 -0.686607 1898.85 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 121.3122 483.5209 1685.9271 8.8161 -18.4426 -1281.5494 42.3044 0.0000 0.0000 1041.8888 0.0000 1041.8888 1041.8888 0.0000 LINE MINIMIZER BRACKET: DX 0.00114576 0.000747952 DU -0.166239 0.0702588 DUDX -290.282 -0.686607 188.451 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 121.3756 483.0726 1685.9512 8.8167 -18.4421 -1281.2549 42.3003 0.0000 0.0000 1041.8194 0.0000 1041.8194 1041.8194 0.0000 LINE MINIMIZER BRACKET: DX 0.00114576 7.47952e-05 DU -0.166239 0.000836338 DUDX -290.282 -0.686607 18.2198 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 121.3851 483.0299 1685.9539 8.8171 -18.4421 -1281.2227 42.2999 0.0000 0.0000 1041.8212 0.0000 1041.8212 1041.8212 0.0000 LINE MINIMIZER BRACKET: DX 0.00114576 7.47952e-06 DU -0.166239 0.00261958 DUDX -290.282 -0.686607 1.20528 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 121.3861 483.0257 1685.9542 8.8172 -18.4422 -1281.2223 42.2999 0.0000 0.0000 1041.8185 0.0000 1041.8185 1041.8185 0.0000 LINE MINIMIZER BRACKET: DX 7.47952e-07 6.73157e-06 DU -1.15128e-06 0.00262073 DUDX -0.686607 -0.501333 1.20528 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 121.3860 483.0261 1685.9542 8.8172 -18.4422 -1281.2223 42.2999 0.0000 0.0000 1041.8187 0.0000 1041.8187 1041.8187 0.0000 LINE MINIMIZER BRACKET: DX 7.47952e-07 6.73157e-07 DU -1.15128e-06 0.000209431 DUDX -0.686607 -0.501333 -0.329859 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 121.3861 483.0257 1685.9542 8.8172 -18.4422 -1281.2223 42.2999 0.0000 0.0000 1041.8185 0.0000 1041.8185 1041.8185 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 280.32 TO 0.28032 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 123.4558 488.4187 1686.4905 9.0404 -18.4575 -1283.8475 42.4165 0.0000 0.0000 1047.5170 0.0000 1047.5170 1047.5170 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.93207 LDB: ============== END OF LOAD BALANCING =============== 4.93208 LDB: =============== DONE WITH MIGRATION ================ 4.93214 LINE MINIMIZER BRACKET: DX 0 0.00860296 DU 0 5.69847 DUDX -280.32 -280.32 1608.65 PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 1 CPUs 0.00369216 s/step 0.0213667 days/ns 112.73 MB memory TIMING: 400 CPU: 1.51346, 0.00367655/step Wall: 1.51346, 0.00367655/step, 0.00163402 hours remaining, 112.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 121.1917 483.4718 1685.9751 8.7922 -18.4445 -1281.6579 42.3106 0.0000 0.0000 1041.6390 0.0000 1041.6390 1041.6390 0.0000 LINE MINIMIZER BRACKET: DX 0.00127907 0.00732389 DU -0.179513 5.87799 DUDX -280.32 -0.753254 1608.65 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 121.1591 483.7830 1685.9963 8.7871 -18.4461 -1281.8988 42.3177 0.0000 0.0000 1041.6984 0.0000 1041.6984 1041.6984 0.0000 LINE MINIMIZER BRACKET: DX 0.00127907 0.000732389 DU -0.179513 0.0593607 DUDX -280.32 -0.753254 159.41 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 121.1859 483.5011 1685.9769 8.7914 -18.4446 -1281.6823 42.3113 0.0000 0.0000 1041.6396 0.0000 1041.6396 1041.6396 0.0000 LINE MINIMIZER BRACKET: DX 0.00127907 7.32389e-05 DU -0.179513 0.000539738 DUDX -280.32 -0.753254 15.2605 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 121.1911 483.4747 1685.9753 8.7921 -18.4445 -1281.6588 42.3107 0.0000 0.0000 1041.6405 0.0000 1041.6405 1041.6405 0.0000 LINE MINIMIZER BRACKET: DX 0.00127907 7.32389e-06 DU -0.179513 0.0014644 DUDX -280.32 -0.753254 0.84294 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 121.1917 483.4721 1685.9751 8.7922 -18.4445 -1281.6579 42.3106 0.0000 0.0000 1041.6392 0.0000 1041.6392 1041.6392 0.0000 LINE MINIMIZER BRACKET: DX 0.00127907 7.32389e-07 DU -0.179513 0.00016808 DUDX -280.32 -0.753254 -0.590803 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 121.1917 483.4718 1685.9751 8.7922 -18.4445 -1281.6579 42.3106 0.0000 0.0000 1041.6390 0.0000 1041.6390 1041.6390 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 318.515 TO 0.318515 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 126.6773 485.4674 1686.5708 9.1656 -18.4597 -1284.4872 42.4423 0.0000 0.0000 1047.3765 0.0000 1047.3765 1047.3765 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0073177 DU 0 5.73749 DUDX -318.515 -318.515 1889.97 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 121.4303 483.4486 1686.0154 8.8075 -18.4469 -1282.1071 42.3237 0.0000 0.0000 1041.4714 0.0000 1041.4714 1041.4714 0.0000 LINE MINIMIZER BRACKET: DX 0.00105698 0.00626072 DU -0.167578 5.90507 DUDX -318.515 -0.235996 1889.97 LINE MINIMIZER REDUCING GRADIENT FROM 335.635 TO 0.335635 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 126.9970 484.1109 1686.6587 9.2880 -18.4628 -1284.9071 42.4702 0.0000 0.0000 1046.1548 0.0000 1046.1548 1046.1548 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00672539 DU 0 4.68338 DUDX -335.635 -335.635 1732.51 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 121.8483 483.2488 1686.0644 8.8375 -18.4497 -1282.6030 42.3410 0.0000 0.0000 1041.2874 0.0000 1041.2874 1041.2874 0.0000 LINE MINIMIZER BRACKET: DX 0.00109364 0.00563176 DU -0.18406 4.86744 DUDX -335.635 -0.582337 1732.51 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: 410 122.1372 483.1924 1686.0981 8.8603 -18.4510 -1282.8507 42.3509 0.0000 0.0000 1041.3371 0.0000 1041.3371 1041.3371 0.0000 LINE MINIMIZER BRACKET: DX 0.00109364 0.000563176 DU -0.18406 0.0497236 DUDX -335.635 -0.582337 172.004 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 121.8750 483.2417 1686.0675 8.8396 -18.4499 -1282.6282 42.3420 0.0000 0.0000 1041.2877 0.0000 1041.2877 1041.2877 0.0000 LINE MINIMIZER BRACKET: DX 0.00109364 5.63176e-05 DU -0.18406 0.000301782 DUDX -335.635 -0.582337 16.6733 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 121.8510 483.2481 1686.0647 8.8377 -18.4496 -1282.6071 42.3411 0.0000 0.0000 1041.2858 0.0000 1041.2858 1041.2858 0.0000 LINE MINIMIZER BRACKET: DX 5.63176e-06 5.06858e-05 DU -0.0015791 0.00188088 DUDX -0.582337 1.13956 16.6733 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 121.8507 483.2481 1686.0647 8.8377 -18.4496 -1282.6062 42.3411 0.0000 0.0000 1041.2865 0.0000 1041.2865 1041.2865 0.0000 LINE MINIMIZER BRACKET: DX 5.63176e-07 5.06858e-05 DU -0.000732271 0.00188088 DUDX 0.961824 1.13956 16.6733 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 121.8510 483.2481 1686.0647 8.8377 -18.4496 -1282.6071 42.3411 0.0000 0.0000 1041.2858 0.0000 1041.2858 1041.2858 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 309.808 TO 0.309808 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 126.3616 484.8656 1686.7586 8.9349 -18.4635 -1285.3550 42.4955 0.0000 0.0000 1045.5976 0.0000 1045.5976 1045.5976 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0070759 DU 0 4.31185 DUDX -309.808 -309.808 1531.94 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 122.1310 483.2365 1686.1281 8.8050 -18.4522 -1283.1080 42.3606 0.0000 0.0000 1041.1010 0.0000 1041.1010 1041.1010 0.0000 LINE MINIMIZER BRACKET: DX 0.00119246 0.00588344 DU -0.18484 4.49669 DUDX -309.808 -0.888174 1531.94 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 122.3405 483.2732 1686.1674 8.7962 -18.4534 -1283.3476 42.3712 0.0000 0.0000 1041.1475 0.0000 1041.1475 1041.1475 0.0000 LINE MINIMIZER BRACKET: DX 0.00119246 0.000588344 DU -0.18484 0.0465226 DUDX -309.808 -0.888174 151.619 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 122.1499 483.2389 1686.1318 8.8039 -18.4522 -1283.1322 42.3616 0.0000 0.0000 1041.1016 0.0000 1041.1016 1041.1016 0.0000 LINE MINIMIZER BRACKET: DX 0.00119246 5.88344e-05 DU -0.18484 0.000626356 DUDX -309.808 -0.888174 14.3615 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 122.1329 483.2367 1686.1284 8.8049 -18.4524 -1283.1078 42.3607 0.0000 0.0000 1041.1034 0.0000 1041.1034 1041.1034 0.0000 LINE MINIMIZER BRACKET: DX 0.00119246 5.88344e-06 DU -0.18484 0.00245317 DUDX -309.808 -0.888174 0.63913 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: 420 122.1312 483.2365 1686.1281 8.8050 -18.4523 -1283.1091 42.3606 0.0000 0.0000 1041.1001 0.0000 1041.1001 1041.1001 0.0000 LINE MINIMIZER BRACKET: DX 5.88344e-07 5.2951e-06 DU -0.000894275 0.00334745 DUDX -0.888174 -0.735178 0.63913 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 122.1314 483.2365 1686.1281 8.8050 -18.4523 -1283.1081 42.3606 0.0000 0.0000 1041.1013 0.0000 1041.1013 1041.1013 0.0000 LINE MINIMIZER BRACKET: DX 5.88344e-07 5.2951e-07 DU -0.000894275 0.00122669 DUDX -0.888174 -0.735178 -0.592755 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 122.1312 483.2365 1686.1281 8.8050 -18.4523 -1283.1091 42.3606 0.0000 0.0000 1041.1001 0.0000 1041.1001 1041.1001 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 306.389 TO 0.306389 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 126.8496 484.5311 1686.9855 8.7259 -18.4579 -1285.9919 42.5219 0.0000 0.0000 1045.1643 0.0000 1045.1643 1045.1643 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00707991 DU 0 4.06419 DUDX -306.389 -306.389 1456.67 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 122.4977 483.1631 1686.2271 8.7449 -18.4534 -1283.6472 42.3820 0.0000 0.0000 1040.9142 0.0000 1040.9142 1040.9142 0.0000 LINE MINIMIZER BRACKET: DX 0.0012319 0.00584801 DU -0.18589 4.25008 DUDX -306.389 -0.000812811 1456.67 LINE MINIMIZER REDUCING GRADIENT FROM 315.795 TO 0.315795 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 124.0388 487.1306 1687.4602 9.0757 -18.4755 -1286.6318 42.5339 0.0000 0.0000 1045.1320 0.0000 1045.1320 1045.1320 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00679746 DU 0 4.21778 DUDX -315.795 -315.795 1562.17 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 122.3079 483.5208 1686.3890 8.7571 -18.4574 -1284.1855 42.4011 0.0000 0.0000 1040.7331 0.0000 1040.7331 1040.7331 0.0000 LINE MINIMIZER BRACKET: DX 0.00114634 0.00565113 DU -0.181102 4.39889 DUDX -315.795 -0.964853 1562.17 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 122.2813 483.7434 1686.4757 8.7696 -18.4597 -1284.4457 42.4115 0.0000 0.0000 1040.7762 0.0000 1040.7762 1040.7762 0.0000 LINE MINIMIZER BRACKET: DX 0.00114634 0.000565113 DU -0.181102 0.0431325 DUDX -315.795 -0.964853 154.368 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 122.3033 483.5417 1686.3975 8.7581 -18.4578 -1284.2123 42.4021 0.0000 0.0000 1040.7326 0.0000 1040.7326 1040.7326 0.0000 LINE MINIMIZER BRACKET: DX 5.65113e-05 0.000508601 DU -0.000507882 0.0436404 DUDX -0.964853 14.5635 154.368 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 122.3047 483.5352 1686.3948 8.7578 -18.4575 -1284.2030 42.4018 0.0000 0.0000 1040.7338 0.0000 1040.7338 1040.7338 0.0000 LINE MINIMIZER BRACKET: DX 1.74729e-05 0.000508601 DU -0.00120631 0.0436404 DUDX 9.76289 14.5635 154.368 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: 430 122.3033 483.5417 1686.3975 8.7581 -18.4578 -1284.2123 42.4021 0.0000 0.0000 1040.7326 0.0000 1040.7326 1040.7326 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 301.329 TO 0.301329 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 125.0898 485.0400 1687.2997 9.2119 -18.4690 -1286.8780 42.5208 0.0000 0.0000 1043.8152 0.0000 1043.8152 1043.8152 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00675756 DU 0 3.08267 DUDX -301.329 -301.329 1221.13 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 122.4780 483.5401 1686.5288 8.8025 -18.4603 -1284.7783 42.4186 0.0000 0.0000 1040.5295 0.0000 1040.5295 1040.5295 0.0000 LINE MINIMIZER BRACKET: DX 0.00134404 0.00541352 DU -0.203088 3.28575 DUDX -301.329 -1.56137 1221.13 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 122.6011 483.5813 1686.5885 8.8268 -18.4610 -1285.0019 42.4263 0.0000 0.0000 1040.5611 0.0000 1040.5611 1040.5611 0.0000 LINE MINIMIZER BRACKET: DX 0.00134404 0.000541352 DU -0.203088 0.031607 DUDX -301.329 -1.56137 119.445 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 122.4889 483.5431 1686.5346 8.8048 -18.4605 -1284.8024 42.4194 0.0000 0.0000 1040.5280 0.0000 1040.5280 1040.5280 0.0000 LINE MINIMIZER BRACKET: DX 5.41352e-05 0.000487217 DU -0.00150625 0.0331133 DUDX -1.56137 10.5336 119.445 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 122.4874 483.5427 1686.5338 8.8045 -18.4605 -1284.7980 42.4193 0.0000 0.0000 1040.5291 0.0000 1040.5291 1040.5291 0.0000 LINE MINIMIZER BRACKET: DX 7.43325e-06 0.000487217 DU -0.00113824 0.0331133 DUDX 8.87096 10.5336 119.445 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 122.4889 483.5431 1686.5346 8.8048 -18.4605 -1284.8024 42.4194 0.0000 0.0000 1040.5280 0.0000 1040.5280 1040.5280 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 310.866 TO 0.310866 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 123.8833 485.7600 1687.3663 9.0692 -18.4669 -1286.0652 42.5049 0.0000 0.0000 1044.0516 0.0000 1044.0516 1044.0516 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00662418 DU 0 3.52362 DUDX -310.866 -310.866 1378.49 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 122.3264 483.6569 1686.6440 8.8119 -18.4619 -1285.0667 42.4287 0.0000 0.0000 1040.3393 0.0000 1040.3393 1040.3393 0.0000 LINE MINIMIZER BRACKET: DX 0.00122166 0.00540252 DU -0.188674 3.71229 DUDX -310.866 -0.00514107 1378.49 LINE MINIMIZER REDUCING GRADIENT FROM 308.95 TO 0.30895 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 125.6456 486.7186 1687.0359 9.0292 -18.4665 -1286.9739 42.4901 0.0000 0.0000 1045.4791 0.0000 1045.4791 1045.4791 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00684851 DU 0 5.13984 DUDX -308.95 -308.95 1806.58 PRESSURE: 440 0 0 0 0 0 0 0 0 0 GPRESSURE: 440 0 0 0 0 0 0 0 0 0 TIMING: 440 CPU: 1.66017, 0.00366755/step Wall: 1.66017, 0.00366755/step, 0.00158927 hours remaining, 112.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 440 122.3136 483.8053 1686.6638 8.8035 -18.4628 -1285.3715 42.4324 0.0000 0.0000 1040.1843 0.0000 1040.1843 1040.1843 0.0000 LINE MINIMIZER BRACKET: DX 0.000998554 0.00584995 DU -0.155026 5.29487 DUDX -308.95 0.665737 1806.58 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 122.3072 483.7859 1686.6612 8.8037 -18.4626 -1285.3408 42.4320 0.0000 0.0000 1040.1866 0.0000 1040.1866 1040.1866 0.0000 LINE MINIMIZER BRACKET: DX 9.98554e-05 0.00584995 DU -0.00233185 5.29487 DUDX -30.2664 0.665737 1806.58 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 122.3128 483.8033 1686.6635 8.8035 -18.4628 -1285.3690 42.4324 0.0000 0.0000 1040.1838 0.0000 1040.1838 1040.1838 0.0000 LINE MINIMIZER BRACKET: DX 8.98698e-05 9.98554e-06 DU -0.0027889 0.000457053 DUDX -30.2664 -2.42879 0.665737 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 122.3129 483.8035 1686.6635 8.8035 -18.4628 -1285.3687 42.4324 0.0000 0.0000 1040.1843 0.0000 1040.1843 1040.1843 0.0000 LINE MINIMIZER BRACKET: DX 8.98698e-05 9.98554e-07 DU -0.0027889 0.000495765 DUDX -30.2664 -2.42879 -2.11671 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 122.3128 483.8033 1686.6635 8.8035 -18.4628 -1285.3690 42.4324 0.0000 0.0000 1040.1838 0.0000 1040.1838 1040.1838 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 269.137 TO 0.269137 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 126.7749 484.2986 1687.3596 9.0477 -18.4751 -1286.1217 42.4399 0.0000 0.0000 1045.3240 0.0000 1045.3240 1045.3240 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00784856 DU 0 5.14015 DUDX -269.137 -269.137 1578.25 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 122.5089 483.5399 1686.7237 8.7969 -18.4647 -1285.5009 42.4283 0.0000 0.0000 1040.0321 0.0000 1040.0321 1040.0321 0.0000 LINE MINIMIZER BRACKET: DX 0.00114297 0.00670558 DU -0.151718 5.29187 DUDX -269.137 -0.191856 1578.25 LINE MINIMIZER REDUCING GRADIENT FROM 241.325 TO 0.241325 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 127.1849 482.5578 1687.2816 9.0135 -18.4991 -1285.6386 42.3570 0.0000 0.0000 1044.2572 0.0000 1044.2572 1044.2572 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00864384 DU 0 4.22506 DUDX -241.325 -241.325 1224.23 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 122.7916 483.1177 1686.7700 8.7842 -18.4705 -1285.5439 42.4110 0.0000 0.0000 1039.8600 0.0000 1039.8600 1039.8600 0.0000 LINE MINIMIZER BRACKET: DX 0.00142852 0.00721532 DU -0.172051 4.39711 DUDX -241.325 -0.823113 1224.23 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 123.0078 482.9434 1686.8003 8.7851 -18.4735 -1285.5656 42.4031 0.0000 0.0000 1039.9006 0.0000 1039.9006 1039.9006 0.0000 LINE MINIMIZER BRACKET: DX 0.00142852 0.000721532 DU -0.172051 0.0406039 DUDX -241.325 -0.823113 120.818 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: 450 122.8110 483.0990 1686.7728 8.7841 -18.4710 -1285.5473 42.4102 0.0000 0.0000 1039.8588 0.0000 1039.8588 1039.8588 0.0000 LINE MINIMIZER BRACKET: DX 7.21532e-05 0.000649379 DU -0.00120697 0.0418109 DUDX -0.823113 11.335 120.818 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 122.8070 483.1028 1686.7722 8.7841 -18.4710 -1285.5466 42.4104 0.0000 0.0000 1039.8590 0.0000 1039.8590 1039.8590 0.0000 LINE MINIMIZER BRACKET: DX 1.45719e-05 0.000649379 DU -0.000126829 0.0418109 DUDX 8.8797 11.335 120.818 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 122.8110 483.0990 1686.7728 8.7841 -18.4710 -1285.5473 42.4102 0.0000 0.0000 1039.8588 0.0000 1039.8588 1039.8588 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 406.435 TO 0.406435 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 126.7578 483.4243 1686.2199 9.0436 -18.5020 -1286.6811 42.3114 0.0000 0.0000 1042.5738 0.0000 1042.5738 1042.5738 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00580387 DU 0 2.715 DUDX -406.435 -406.435 1347.04 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 123.2052 482.8908 1686.6076 8.8149 -18.4786 -1285.8384 42.3802 0.0000 0.0000 1039.5817 0.0000 1039.5817 1039.5817 0.0000 LINE MINIMIZER BRACKET: DX 0.00134913 0.00445474 DU -0.277174 2.99217 DUDX -406.435 -1.62035 1347.04 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 123.4047 482.8595 1686.5580 8.8290 -18.4806 -1285.9290 42.3712 0.0000 0.0000 1039.6128 0.0000 1039.6128 1039.6128 0.0000 LINE MINIMIZER BRACKET: DX 0.00134913 0.000445474 DU -0.277174 0.0311162 DUDX -406.435 -1.62035 132.267 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 123.2236 482.8868 1686.6025 8.8162 -18.4786 -1285.8471 42.3793 0.0000 0.0000 1039.5828 0.0000 1039.5828 1039.5828 0.0000 LINE MINIMIZER BRACKET: DX 0.00134913 4.45474e-05 DU -0.277174 0.0010825 DUDX -406.435 -1.62035 11.7511 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 123.2070 482.8904 1686.6071 8.8150 -18.4784 -1285.8375 42.3801 0.0000 0.0000 1039.5837 0.0000 1039.5837 1039.5837 0.0000 LINE MINIMIZER BRACKET: DX 0.00134913 4.45474e-06 DU -0.277174 0.0019832 DUDX -406.435 -1.62035 -0.283826 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 123.2052 482.8908 1686.6076 8.8149 -18.4786 -1285.8384 42.3802 0.0000 0.0000 1039.5817 0.0000 1039.5817 1039.5817 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 570.132 TO 0.570132 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 123.9185 485.5688 1685.8495 9.1936 -18.5083 -1286.4152 42.2595 0.0000 0.0000 1041.8664 0.0000 1041.8664 1041.8664 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00439561 DU 0 2.28476 DUDX -570.132 -570.132 1618.9 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: 460 122.8481 483.3295 1686.3663 8.8709 -18.4867 -1286.0148 42.3407 0.0000 0.0000 1039.2542 0.0000 1039.2542 1039.2542 0.0000 LINE MINIMIZER BRACKET: DX 0.00114967 0.00324594 DU -0.327507 2.61227 DUDX -570.132 -2.33765 1618.9 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 122.8167 483.4868 1686.3038 8.8923 -18.4889 -1286.0622 42.3306 0.0000 0.0000 1039.2790 0.0000 1039.2790 1039.2790 0.0000 LINE MINIMIZER BRACKET: DX 0.00114967 0.000324594 DU -0.327507 0.0248654 DUDX -570.132 -2.33765 158.387 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 122.8436 483.3446 1686.3600 8.8729 -18.4869 -1286.0194 42.3397 0.0000 0.0000 1039.2545 0.0000 1039.2545 1039.2545 0.0000 LINE MINIMIZER BRACKET: DX 0.00114967 3.24594e-05 DU -0.327507 0.000369461 DUDX -570.132 -2.33765 13.727 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 122.8477 483.3310 1686.3657 8.8711 -18.4867 -1286.0146 42.3406 0.0000 0.0000 1039.2549 0.0000 1039.2549 1039.2549 0.0000 LINE MINIMIZER BRACKET: DX 0.00114967 3.24594e-06 DU -0.327507 0.000743163 DUDX -570.132 -2.33765 -0.723425 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 122.8481 483.3295 1686.3663 8.8709 -18.4867 -1286.0148 42.3407 0.0000 0.0000 1039.2541 0.0000 1039.2541 1039.2541 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 531.197 TO 0.531197 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 124.6677 484.8431 1685.7740 9.0817 -18.5182 -1286.1090 42.1839 0.0000 0.0000 1041.9232 0.0000 1041.9232 1041.9232 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00482908 DU 0 2.66908 DUDX -531.197 -531.197 1640.69 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 122.7299 483.4033 1686.1819 8.8912 -18.4949 -1286.0672 42.2942 0.0000 0.0000 1038.9383 0.0000 1038.9383 1038.9383 0.0000 LINE MINIMIZER BRACKET: DX 0.00118331 0.00364577 DU -0.315789 2.98487 DUDX -531.197 -0.622199 1640.69 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 122.7670 483.4650 1686.1302 8.9015 -18.4971 -1286.0785 42.2810 0.0000 0.0000 1038.9690 0.0000 1038.9690 1038.9690 0.0000 LINE MINIMIZER BRACKET: DX 0.00118331 0.000364577 DU -0.315789 0.0306923 DUDX -531.197 -0.622199 162.877 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 122.7320 483.4087 1686.1766 8.8921 -18.4951 -1286.0664 42.2929 0.0000 0.0000 1038.9408 0.0000 1038.9408 1038.9408 0.0000 LINE MINIMIZER BRACKET: DX 0.00118331 3.64577e-05 DU -0.315789 0.00241733 DUDX -531.197 -0.622199 15.7288 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 122.7301 483.4039 1686.1813 8.8913 -18.4951 -1286.0683 42.2941 0.0000 0.0000 1038.9373 0.0000 1038.9373 1038.9373 0.0000 LINE MINIMIZER BRACKET: DX 3.64577e-06 3.28119e-05 DU -0.00103519 0.00345251 DUDX -0.622199 1.01551 15.7288 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: 470 122.7301 483.4038 1686.1814 8.8913 -18.4951 -1286.0665 42.2941 0.0000 0.0000 1038.9390 0.0000 1038.9390 1038.9390 0.0000 LINE MINIMIZER BRACKET: DX 3.64577e-07 3.28119e-05 DU -0.0016597 0.00345251 DUDX 0.851644 1.01551 15.7288 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 122.7301 483.4039 1686.1813 8.8913 -18.4951 -1286.0683 42.2941 0.0000 0.0000 1038.9373 0.0000 1038.9373 1038.9373 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 541.506 TO 0.541506 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 123.1279 486.2201 1685.8738 9.0487 -18.5271 -1285.7888 42.1376 0.0000 0.0000 1042.0922 0.0000 1042.0922 1042.0922 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00478736 DU 0 3.15494 DUDX -541.506 -541.506 1857.64 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 122.2324 483.7505 1686.0669 8.8795 -18.5026 -1286.0291 42.2508 0.0000 0.0000 1038.6485 0.0000 1038.6485 1038.6485 0.0000 LINE MINIMIZER BRACKET: DX 0.00107969 0.00370767 DU -0.28877 3.44371 DUDX -541.506 0.75049 1857.64 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 122.2668 483.7083 1686.0771 8.8795 -18.5019 -1286.0323 42.2550 0.0000 0.0000 1038.6525 0.0000 1038.6525 1038.6525 0.0000 LINE MINIMIZER BRACKET: DX 0.000107969 0.00370767 DU -0.00396021 3.44371 DUDX -53.3982 0.75049 1857.64 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 122.2357 483.7462 1686.0679 8.8795 -18.5023 -1286.0287 42.2512 0.0000 0.0000 1038.6496 0.0000 1038.6496 1038.6496 0.0000 LINE MINIMIZER BRACKET: DX 1.07969e-05 0.00370767 DU -0.00104753 3.44371 DUDX -4.65974 0.75049 1857.64 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 122.2328 483.7501 1686.0670 8.8795 -18.5025 -1286.0291 42.2509 0.0000 0.0000 1038.6486 0.0000 1038.6486 1038.6486 0.0000 LINE MINIMIZER BRACKET: DX 1.07969e-06 0.00370767 DU -8.44002e-05 3.44371 DUDX 0.210153 0.75049 1857.64 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 122.2324 483.7505 1686.0669 8.8795 -18.5026 -1286.0291 42.2508 0.0000 0.0000 1038.6485 0.0000 1038.6485 1038.6485 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 473.672 TO 0.473672 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 121.5740 486.5609 1686.1585 9.0167 -18.5468 -1284.9021 42.1266 0.0000 0.0000 1041.9879 0.0000 1041.9879 1041.9879 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00553208 DU 0 3.33935 DUDX -473.672 -473.672 1680.44 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 121.4801 484.0560 1686.0488 8.8784 -18.5129 -1285.8056 42.2151 0.0000 0.0000 1038.3600 0.0000 1038.3600 1038.3600 0.0000 LINE MINIMIZER BRACKET: DX 0.00121618 0.0043159 DU -0.288518 3.62786 DUDX -473.672 -0.0427629 1680.44 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 541.435 TO 0.541435 PRESSURE: 480 0 0 0 0 0 0 0 0 0 GPRESSURE: 480 0 0 0 0 0 0 0 0 0 TIMING: 480 CPU: 1.80667, 0.00366265/step Wall: 1.80667, 0.00366265/step, 0.00154645 hours remaining, 112.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 480 260.1091 496.4354 1688.7982 12.5455 -18.5266 -1286.5666 42.2625 0.0000 0.0000 1195.0573 0.0000 1195.0573 1195.0573 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0171713 DU 0 156.697 DUDX -541.435 -541.435 18766.7 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 123.7724 482.5549 1686.1254 8.8892 -18.5141 -1285.9589 42.2134 0.0000 0.0000 1039.0822 0.0000 1039.0822 1039.0822 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171713 DU 0 0.722203 DUDX -541.435 -541.435 1386.21 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 121.8670 483.5722 1686.0662 8.8732 -18.5130 -1285.8500 42.2145 0.0000 0.0000 1038.2301 0.0000 1038.2301 1038.2301 0.0000 LINE MINIMIZER BRACKET: DX 0.000483208 0.00123392 DU -0.129916 0.852119 DUDX -541.435 -2.42629 1386.21 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 121.9981 483.4561 1686.0711 8.8730 -18.5134 -1285.8603 42.2143 0.0000 0.0000 1038.2389 0.0000 1038.2389 1038.2389 0.0000 LINE MINIMIZER BRACKET: DX 0.000483208 0.000123392 DU -0.129916 0.00876916 DUDX -541.435 -2.42629 136.419 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 121.8795 483.5605 1686.0667 8.8732 -18.5132 -1285.8523 42.2145 0.0000 0.0000 1038.2288 0.0000 1038.2288 1038.2288 0.0000 LINE MINIMIZER BRACKET: DX 1.23392e-05 0.000111053 DU -0.0013062 0.0100754 DUDX -2.42629 11.4554 136.419 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 121.8782 483.5616 1686.0666 8.8732 -18.5132 -1285.8510 42.2145 0.0000 0.0000 1038.2299 0.0000 1038.2299 1038.2299 0.0000 LINE MINIMIZER BRACKET: DX 1.23392e-06 0.000111053 DU -0.00111929 0.0100754 DUDX 10.0689 11.4554 136.419 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 121.8795 483.5605 1686.0667 8.8732 -18.5132 -1285.8523 42.2145 0.0000 0.0000 1038.2288 0.0000 1038.2288 1038.2288 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 202.424 TO 0.202424 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 212.7331 507.7758 1694.8945 19.6417 -18.5641 -1277.9657 42.4220 0.0000 0.0000 1180.9375 0.0000 1180.9375 1180.9375 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0412862 DU 0 142.709 DUDX -202.424 -202.424 7107.54 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 123.7091 481.4256 1686.3407 9.0172 -18.5182 -1285.2879 42.2152 0.0000 0.0000 1038.9017 0.0000 1038.9017 1038.9017 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00412862 DU 0 0.672924 DUDX -202.424 -202.424 528.325 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 122.2246 482.8704 1686.1295 8.8920 -18.5144 -1285.7016 42.2142 0.0000 0.0000 1038.1147 0.0000 1038.1147 1038.1147 0.0000 LINE MINIMIZER BRACKET: DX 0.00114354 0.00298508 DU -0.114118 0.787042 DUDX -202.424 -1.14605 528.325 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: 490 122.3351 482.7020 1686.1474 8.8997 -18.5149 -1285.6623 42.2142 0.0000 0.0000 1038.1211 0.0000 1038.1211 1038.1211 0.0000 LINE MINIMIZER BRACKET: DX 0.00114354 0.000298508 DU -0.114118 0.00646299 DUDX -202.424 -1.14605 51.8057 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 122.2352 482.8533 1686.1312 8.8927 -18.5145 -1285.6987 42.2142 0.0000 0.0000 1038.1134 0.0000 1038.1134 1038.1134 0.0000 LINE MINIMIZER BRACKET: DX 2.98508e-05 0.000268657 DU -0.00125466 0.00771765 DUDX -1.14605 4.15415 51.8057 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 122.2342 482.8550 1686.1311 8.8926 -18.5145 -1285.7004 42.2142 0.0000 0.0000 1038.1121 0.0000 1038.1121 1038.1121 0.0000 LINE MINIMIZER BRACKET: DX 2.68657e-05 2.98508e-06 DU -0.00256363 0.00130897 DUDX -1.14605 3.62237 4.15415 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 122.2332 482.8565 1686.1309 8.8926 -18.5146 -1285.6995 42.2142 0.0000 0.0000 1038.1134 0.0000 1038.1134 1038.1134 0.0000 LINE MINIMIZER BRACKET: DX 2.68657e-06 2.98508e-06 DU -0.00124198 0.00130897 DUDX 3.1452 3.62237 4.15415 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 122.2342 482.8550 1686.1311 8.8926 -18.5145 -1285.7004 42.2142 0.0000 0.0000 1038.1121 0.0000 1038.1121 1038.1121 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 214.623 TO 0.214623 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 190.0795 532.9374 1691.0005 15.2245 -18.5625 -1276.5326 42.5717 0.0000 0.0000 1176.7184 0.0000 1176.7184 1176.7184 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0409735 DU 0 138.606 DUDX -214.623 -214.623 6983.01 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 122.7719 482.2968 1686.1011 9.0122 -18.5194 -1285.1762 42.2174 0.0000 0.0000 1038.7039 0.0000 1038.7039 1038.7039 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00409735 DU 0 0.591766 DUDX -214.623 -214.623 503.378 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 122.2489 482.5612 1686.1099 8.9159 -18.5158 -1285.5496 42.2144 0.0000 0.0000 1037.9849 0.0000 1037.9849 1037.9849 0.0000 LINE MINIMIZER BRACKET: DX 0.0012246 0.00287275 DU -0.127184 0.71895 DUDX -214.623 -1.52229 503.378 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 122.2704 482.5076 1686.1065 8.9229 -18.5163 -1285.5139 42.2145 0.0000 0.0000 1037.9917 0.0000 1037.9917 1037.9917 0.0000 LINE MINIMIZER BRACKET: DX 0.0012246 0.000287275 DU -0.127184 0.00680068 DUDX -214.623 -1.52229 48.9665 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 122.2507 482.5556 1686.1096 8.9166 -18.5158 -1285.5493 42.2144 0.0000 0.0000 1037.9817 0.0000 1037.9817 1037.9817 0.0000 LINE MINIMIZER BRACKET: DX 2.87275e-05 0.000258548 DU -0.00323884 0.0100395 DUDX -1.52229 3.52884 48.9665 PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 1 CPUs 0.00366067 s/step 0.0211844 days/ns 112.73 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 122.2506 482.5561 1686.1096 8.9165 -18.5158 -1285.5476 42.2144 0.0000 0.0000 1037.9837 0.0000 1037.9837 1037.9837 0.0000 LINE MINIMIZER BRACKET: DX 2.87275e-06 0.000258548 DU -0.00203915 0.0100395 DUDX 3.02428 3.52884 48.9665 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 122.2507 482.5556 1686.1096 8.9166 -18.5158 -1285.5493 42.2144 0.0000 0.0000 1037.9817 0.0000 1037.9817 1037.9817 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 203.108 TO 0.203108 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 198.4027 509.0409 1690.0609 14.2570 -18.5037 -1280.8469 42.4159 0.0000 0.0000 1154.8269 0.0000 1154.8269 1154.8269 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0385428 DU 0 116.845 DUDX -203.108 -203.108 6263.62 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 123.7864 481.5900 1685.9810 8.8633 -18.5149 -1285.4606 42.2007 0.0000 0.0000 1038.4459 0.0000 1038.4459 1038.4459 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00385428 DU 0 0.464215 DUDX -203.108 -203.108 442.792 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 122.5873 482.1670 1686.0566 8.8858 -18.5159 -1285.5295 42.2093 0.0000 0.0000 1037.8606 0.0000 1037.8606 1037.8606 0.0000 LINE MINIMIZER BRACKET: DX 0.00120976 0.00264452 DU -0.121086 0.585302 DUDX -203.108 -1.10539 442.792 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 122.6787 482.0923 1686.0466 8.8808 -18.5156 -1285.5246 42.2083 0.0000 0.0000 1037.8664 0.0000 1037.8664 1037.8664 0.0000 LINE MINIMIZER BRACKET: DX 0.00120976 0.000264452 DU -0.121086 0.00577109 DUDX -203.108 -1.10539 43.2832 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 122.5962 482.1594 1686.0556 8.8853 -18.5157 -1285.5279 42.2092 0.0000 0.0000 1037.8620 0.0000 1037.8620 1037.8620 0.0000 LINE MINIMIZER BRACKET: DX 0.00120976 2.64452e-05 DU -0.121086 0.00135161 DUDX -203.108 -1.10539 3.33136 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 122.5882 482.1663 1686.0565 8.8858 -18.5159 -1285.5292 42.2093 0.0000 0.0000 1037.8609 0.0000 1037.8609 1037.8609 0.0000 LINE MINIMIZER BRACKET: DX 0.00120976 2.64452e-06 DU -0.121086 0.000313617 DUDX -203.108 -1.10539 -0.663474 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 122.5873 482.1670 1686.0566 8.8858 -18.5159 -1285.5295 42.2093 0.0000 0.0000 1037.8606 0.0000 1037.8606 1037.8606 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 199.987 TO 0.199987 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 154.2428 513.8805 1689.6382 12.0482 -18.5567 -1277.6931 42.2703 0.0000 0.0000 1115.8303 0.0000 1115.8303 1115.8303 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0319297 DU 0 77.9697 DUDX -199.987 -199.987 5080.79 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: 510 121.7804 482.7682 1686.0782 8.8236 -18.5199 -1285.0514 42.1869 0.0000 0.0000 1038.0660 0.0000 1038.0660 1038.0660 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00319297 DU 0 0.205384 DUDX -199.987 -199.987 327.632 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 122.1783 482.3275 1686.0562 8.8524 -18.5173 -1285.3578 42.2001 0.0000 0.0000 1037.7393 0.0000 1037.7393 1037.7393 0.0000 LINE MINIMIZER BRACKET: DX 0.00120796 0.00198502 DU -0.121323 0.326707 DUDX -199.987 -0.700076 327.632 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 122.1232 482.3617 1686.0571 8.8480 -18.5175 -1285.3271 42.1986 0.0000 0.0000 1037.7439 0.0000 1037.7439 1037.7439 0.0000 LINE MINIMIZER BRACKET: DX 0.00120796 0.000198502 DU -0.121323 0.00459441 DUDX -199.987 -0.700076 32.1291 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 122.1726 482.3308 1686.0562 8.8519 -18.5171 -1285.3524 42.1999 0.0000 0.0000 1037.7420 0.0000 1037.7420 1037.7420 0.0000 LINE MINIMIZER BRACKET: DX 0.00120796 1.98502e-05 DU -0.121323 0.00273362 DUDX -199.987 -0.700076 2.57904 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 122.1777 482.3279 1686.0562 8.8523 -18.5174 -1285.3579 42.2000 0.0000 0.0000 1037.7389 0.0000 1037.7389 1037.7389 0.0000 LINE MINIMIZER BRACKET: DX 1.98502e-06 1.78651e-05 DU -0.000453595 0.00318721 DUDX -0.700076 -0.372476 2.57904 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 122.1772 482.3282 1686.0562 8.8523 -18.5173 -1285.3571 42.2000 0.0000 0.0000 1037.7394 0.0000 1037.7394 1037.7394 0.0000 LINE MINIMIZER BRACKET: DX 1.98502e-06 1.78651e-06 DU -0.000453595 0.000581337 DUDX -0.700076 -0.372476 -0.076506 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 122.1777 482.3279 1686.0562 8.8523 -18.5174 -1285.3579 42.2000 0.0000 0.0000 1037.7389 0.0000 1037.7389 1037.7389 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 197.831 TO 0.197831 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 154.5895 510.4503 1685.9893 12.1853 -18.5789 -1288.1971 42.2292 0.0000 0.0000 1098.6676 0.0000 1098.6676 1098.6676 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0268128 DU 0 60.9287 DUDX -197.831 -197.831 4734.95 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 122.1426 483.2585 1685.7677 8.9066 -18.5236 -1285.8596 42.1797 0.0000 0.0000 1037.8719 0.0000 1037.8719 1037.8719 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00268128 DU 0 0.133077 DUDX -197.831 -197.831 296.334 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 122.0764 482.6497 1685.9333 8.8666 -18.5199 -1285.5617 42.1913 0.0000 0.0000 1037.6357 0.0000 1037.6357 1037.6357 0.0000 LINE MINIMIZER BRACKET: DX 0.00107176 0.00160952 DU -0.103136 0.236213 DUDX -197.831 -0.5123 296.334 PRESSURE: 520 0 0 0 0 0 0 0 0 0 GPRESSURE: 520 0 0 0 0 0 0 0 0 0 TIMING: 520 CPU: 1.9526, 0.00364815/step Wall: 1.9526, 0.00364815/step, 0.00149979 hours remaining, 112.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 520 122.0712 482.7038 1685.9157 8.8696 -18.5202 -1285.5933 42.1901 0.0000 0.0000 1037.6369 0.0000 1037.6369 1037.6369 0.0000 LINE MINIMIZER BRACKET: DX 0.00107176 0.000160952 DU -0.103136 0.00119266 DUDX -197.831 -0.5123 29.1753 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 122.0757 482.6550 1685.9316 8.8669 -18.5199 -1285.5678 42.1912 0.0000 0.0000 1037.6328 0.0000 1037.6328 1037.6328 0.0000 LINE MINIMIZER BRACKET: DX 1.60952e-05 0.000144857 DU -0.00293945 0.00413211 DUDX -0.5123 2.45768 29.1753 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 122.0758 482.6545 1685.9317 8.8669 -18.5199 -1285.5666 42.1912 0.0000 0.0000 1037.6336 0.0000 1037.6336 1037.6336 0.0000 LINE MINIMIZER BRACKET: DX 1.60952e-06 0.000144857 DU -0.000867427 0.00413211 DUDX 2.15677 2.45768 29.1753 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 122.0757 482.6550 1685.9316 8.8669 -18.5199 -1285.5678 42.1912 0.0000 0.0000 1037.6328 0.0000 1037.6328 1037.6328 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 135.41 TO 0.13541 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 137.9600 502.7851 1686.8574 12.0984 -18.5813 -1282.7679 42.1097 0.0000 0.0000 1080.4614 0.0000 1080.4614 1080.4614 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0303135 DU 0 42.8287 DUDX -135.41 -135.41 2965.08 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 121.5463 483.2395 1685.7846 8.9281 -18.5262 -1285.4464 42.1663 0.0000 0.0000 1037.6922 0.0000 1037.6922 1037.6922 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00303135 DU 0 0.0594216 DUDX -135.41 -135.41 173.39 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 121.7869 482.8714 1685.8609 8.8867 -18.5224 -1285.5200 42.1798 0.0000 0.0000 1037.5433 0.0000 1037.5433 1037.5433 0.0000 LINE MINIMIZER BRACKET: DX 0.00132401 0.00170734 DU -0.0894456 0.148867 DUDX -135.41 -0.681943 173.39 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 121.7562 482.9036 1685.8525 8.8900 -18.5231 -1285.5133 42.1784 0.0000 0.0000 1037.5443 0.0000 1037.5443 1037.5443 0.0000 LINE MINIMIZER BRACKET: DX 0.00132401 0.000170734 DU -0.0894456 0.000999535 DUDX -135.41 -0.681943 16.719 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 121.7838 482.8745 1685.8600 8.8870 -18.5225 -1285.5181 42.1797 0.0000 0.0000 1037.5444 0.0000 1037.5444 1037.5444 0.0000 LINE MINIMIZER BRACKET: DX 0.00132401 1.70734e-05 DU -0.0894456 0.00111707 DUDX -135.41 -0.681943 1.05948 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 121.7866 482.8717 1685.8608 8.8867 -18.5224 -1285.5180 42.1798 0.0000 0.0000 1037.5453 0.0000 1037.5453 1037.5453 0.0000 LINE MINIMIZER BRACKET: DX 0.00132401 1.70734e-06 DU -0.0894456 0.00192847 DUDX -135.41 -0.681943 -0.505229 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: 530 121.7869 482.8714 1685.8609 8.8867 -18.5224 -1285.5200 42.1798 0.0000 0.0000 1037.5433 0.0000 1037.5433 1037.5433 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 152.106 TO 0.152106 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 145.0669 488.4433 1684.0789 10.5580 -18.5711 -1285.0292 42.0814 0.0000 0.0000 1066.6282 0.0000 1066.6282 1066.6282 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0228354 DU 0 29.0848 DUDX -152.106 -152.106 2701 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 122.4688 482.5402 1685.5408 8.9268 -18.5276 -1285.5831 42.1564 0.0000 0.0000 1037.5222 0.0000 1037.5222 1037.5222 0.0000 LINE MINIMIZER BRACKET: DX 0.00228354 0.0205518 DU -0.0210962 29.1059 DUDX -152.106 132.577 2701 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 122.1046 482.6706 1685.6865 8.9046 -18.5252 -1285.5568 42.1670 0.0000 0.0000 1037.4512 0.0000 1037.4512 1037.4512 0.0000 LINE MINIMIZER BRACKET: DX 0.00121615 0.00106739 DU -0.0920953 0.0709991 DUDX -152.106 -0.565812 132.577 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 122.1374 482.6556 1685.6716 8.9065 -18.5253 -1285.5606 42.1659 0.0000 0.0000 1037.4511 0.0000 1037.4511 1037.4511 0.0000 LINE MINIMIZER BRACKET: DX 0.000106739 0.00096065 DU -0.000112729 0.0711118 DUDX -0.565812 12.7498 132.577 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 122.1222 482.6624 1685.6785 8.9056 -18.5255 -1285.5566 42.1664 0.0000 0.0000 1037.4530 0.0000 1037.4530 1037.4530 0.0000 LINE MINIMIZER BRACKET: DX 4.92868e-05 0.00096065 DU -0.0018372 0.0711118 DUDX 6.60202 12.7498 132.577 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 122.1374 482.6556 1685.6716 8.9065 -18.5253 -1285.5606 42.1659 0.0000 0.0000 1037.4511 0.0000 1037.4511 1037.4511 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 202.05 TO 0.20205 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 132.9639 489.0647 1683.8443 10.0926 -18.5593 -1284.5303 42.0545 0.0000 0.0000 1054.9304 0.0000 1054.9304 1054.9304 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0141476 DU 0 17.4793 DUDX -202.05 -202.05 2677.1 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 122.2738 482.7054 1685.3845 8.9445 -18.5291 -1285.5526 42.1434 0.0000 0.0000 1037.3698 0.0000 1037.3698 1037.3698 0.0000 LINE MINIMIZER BRACKET: DX 0.00141476 0.0127328 DU -0.0812878 17.5606 DUDX -202.05 84.8395 2677.1 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 122.2112 482.6768 1685.4677 8.9313 -18.5282 -1285.5583 42.1499 0.0000 0.0000 1037.3504 0.0000 1037.3504 1037.3504 0.0000 LINE MINIMIZER BRACKET: DX 0.000993007 0.000421751 DU -0.100761 0.0194736 DUDX -202.05 -0.732622 84.8395 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: 540 122.2166 482.6792 1685.4592 8.9325 -18.5281 -1285.5578 42.1492 0.0000 0.0000 1037.3508 0.0000 1037.3508 1037.3508 0.0000 LINE MINIMIZER BRACKET: DX 0.000993007 4.21751e-05 DU -0.100761 0.00040453 DUDX -202.05 -0.732622 7.82237 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 122.2117 482.6771 1685.4668 8.9314 -18.5281 -1285.5577 42.1498 0.0000 0.0000 1037.3510 0.0000 1037.3510 1037.3510 0.0000 LINE MINIMIZER BRACKET: DX 0.000993007 4.21751e-06 DU -0.100761 0.000597691 DUDX -202.05 -0.732622 0.119032 LINE MINIMIZER REDUCING GRADIENT FROM 176.722 TO 0.176722 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 130.1791 489.6742 1683.9428 10.0265 -18.5343 -1283.9931 41.9992 0.0000 0.0000 1053.2945 0.0000 1053.2945 1053.2945 0.0000 LINE MINIMIZER BRACKET: DX 0 0.015835 DU 0 15.9435 DUDX -176.722 -176.722 2191.19 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 122.1284 482.8567 1685.2170 8.9395 -18.5288 -1285.4785 42.1251 0.0000 0.0000 1037.2595 0.0000 1037.2595 1037.2595 0.0000 LINE MINIMIZER BRACKET: DX 0.0015835 0.0142515 DU -0.0914609 16.035 DUDX -176.722 59.8691 2191.19 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 122.1311 482.8000 1685.2786 8.9353 -18.5285 -1285.4997 42.1312 0.0000 0.0000 1037.2479 0.0000 1037.2479 1037.2479 0.0000 LINE MINIMIZER BRACKET: DX 0.00118052 0.000402977 DU -0.103053 0.0115926 DUDX -176.722 -0.356223 59.8691 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 122.1302 482.8054 1685.2724 8.9357 -18.5287 -1285.4966 42.1305 0.0000 0.0000 1037.2490 0.0000 1037.2490 1037.2490 0.0000 LINE MINIMIZER BRACKET: DX 0.00118052 4.02977e-05 DU -0.103053 0.00103109 DUDX -176.722 -0.356223 5.66753 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 122.1310 482.8006 1685.2780 8.9354 -18.5285 -1285.5003 42.1311 0.0000 0.0000 1037.2472 0.0000 1037.2472 1037.2472 0.0000 LINE MINIMIZER BRACKET: DX 4.02977e-06 3.62679e-05 DU -0.000703725 0.00173482 DUDX -0.356223 0.246971 5.66753 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 122.1310 482.8005 1685.2780 8.9354 -18.5285 -1285.4999 42.1311 0.0000 0.0000 1037.2476 0.0000 1037.2476 1037.2476 0.0000 LINE MINIMIZER BRACKET: DX 4.02977e-07 3.62679e-05 DU -0.000358208 0.00173482 DUDX 0.186632 0.246971 5.66753 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 122.1310 482.8006 1685.2780 8.9354 -18.5285 -1285.5003 42.1311 0.0000 0.0000 1037.2472 0.0000 1037.2472 1037.2472 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 181.419 TO 0.181419 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 135.4338 487.0577 1683.1557 9.2766 -18.5431 -1286.2884 41.9260 0.0000 0.0000 1052.0182 0.0000 1052.0182 1052.0182 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0142732 DU 0 14.771 DUDX -181.419 -181.419 2250.83 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: 550 122.6145 482.7296 1684.9919 8.9008 -18.5300 -1285.6443 42.1019 0.0000 0.0000 1037.1643 0.0000 1037.1643 1037.1643 0.0000 LINE MINIMIZER BRACKET: DX 0.00142732 0.0128459 DU -0.0828998 14.8539 DUDX -181.419 61.8766 2250.83 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 122.4718 482.7373 1685.0641 8.9083 -18.5299 -1285.6110 42.1092 0.0000 0.0000 1037.1498 0.0000 1037.1498 1037.1498 0.0000 LINE MINIMIZER BRACKET: DX 0.0010592 0.000368122 DU -0.0974535 0.0145538 DUDX -181.419 -0.873278 61.8766 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 122.4855 482.7362 1685.0569 8.9075 -18.5297 -1285.6165 42.1085 0.0000 0.0000 1037.1483 0.0000 1037.1483 1037.1483 0.0000 LINE MINIMIZER BRACKET: DX 3.68122e-05 0.00033131 DU -0.0014371 0.0159909 DUDX -0.873278 5.4003 61.8766 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 122.4841 482.7363 1685.0576 8.9075 -18.5297 -1285.6157 42.1085 0.0000 0.0000 1037.1487 0.0000 1037.1487 1037.1487 0.0000 LINE MINIMIZER BRACKET: DX 3.68122e-06 0.00033131 DU -0.000365829 0.0159909 DUDX 4.77179 5.4003 61.8766 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 122.4855 482.7362 1685.0569 8.9075 -18.5297 -1285.6165 42.1085 0.0000 0.0000 1037.1483 0.0000 1037.1483 1037.1483 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 178.266 TO 0.178266 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 125.8769 489.6174 1684.3941 9.4784 -18.5692 -1284.3353 41.8650 0.0000 0.0000 1048.3272 0.0000 1048.3272 1048.3272 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0133084 DU 0 11.1789 DUDX -178.266 -178.266 1858.84 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 122.2130 483.0197 1684.9206 8.8991 -18.5338 -1285.5471 42.0766 0.0000 0.0000 1037.0481 0.0000 1037.0481 1037.0481 0.0000 LINE MINIMIZER BRACKET: DX 0.00133084 0.0119776 DU -0.100228 11.2791 DUDX -178.266 24.9793 1858.84 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 122.2396 482.9795 1684.9367 8.8993 -18.5336 -1285.5548 42.0805 0.0000 0.0000 1037.0472 0.0000 1037.0472 1037.0472 0.0000 LINE MINIMIZER BRACKET: DX 0.00116511 0.000165735 DU -0.101152 0.000924236 DUDX -178.266 -0.338583 24.9793 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 122.2368 482.9835 1684.9351 8.8993 -18.5333 -1285.5557 42.0801 0.0000 0.0000 1037.0458 0.0000 1037.0458 1037.0458 0.0000 LINE MINIMIZER BRACKET: DX 1.65735e-05 0.000149162 DU -0.00141205 0.00233629 DUDX -0.338583 2.19104 24.9793 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 122.2371 482.9831 1684.9352 8.8993 -18.5333 -1285.5569 42.0801 0.0000 0.0000 1037.0446 0.0000 1037.0446 1037.0446 0.0000 LINE MINIMIZER BRACKET: DX 1.49162e-05 1.65735e-06 DU -0.00255216 0.0011401 DUDX -0.338583 1.94253 2.19104 PRESSURE: 560 0 0 0 0 0 0 0 0 0 GPRESSURE: 560 0 0 0 0 0 0 0 0 0 TIMING: 560 CPU: 2.09962, 0.0036755/step Wall: 2.09962, 0.0036755/step, 0.0014702 hours remaining, 112.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 560 122.2373 482.9827 1684.9354 8.8993 -18.5333 -1285.5551 42.0801 0.0000 0.0000 1037.0466 0.0000 1037.0466 1037.0466 0.0000 LINE MINIMIZER BRACKET: DX 1.49162e-06 1.65735e-06 DU -0.00193655 0.0011401 DUDX 1.71356 1.94253 2.19104 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 122.2371 482.9831 1684.9352 8.8993 -18.5333 -1285.5569 42.0801 0.0000 0.0000 1037.0446 0.0000 1037.0446 1037.0446 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 167.173 TO 0.167173 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 126.3558 489.5253 1683.6696 9.8248 -18.5659 -1285.9153 41.8455 0.0000 0.0000 1046.7398 0.0000 1046.7398 1046.7398 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0135515 DU 0 9.69513 DUDX -167.173 -167.173 1600 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 122.0920 483.3009 1684.7447 8.9328 -18.5368 -1285.6425 42.0500 0.0000 0.0000 1036.9410 0.0000 1036.9410 1036.9410 0.0000 LINE MINIMIZER BRACKET: DX 0.00135515 0.0121963 DU -0.103593 9.79872 DUDX -167.173 9.07828 1600 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 122.1009 483.2657 1684.7631 8.9288 -18.5365 -1285.6330 42.0529 0.0000 0.0000 1036.9420 0.0000 1036.9420 1036.9420 0.0000 LINE MINIMIZER BRACKET: DX 0.000135515 0.0121963 DU -0.000971444 9.79872 DUDX -8.55619 9.07828 1600 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 122.0943 483.2910 1684.7498 8.9316 -18.5368 -1285.6421 42.0508 0.0000 0.0000 1036.9386 0.0000 1036.9386 1036.9386 0.0000 LINE MINIMIZER BRACKET: DX 9.76539e-05 3.7861e-05 DU -0.00337745 0.002406 DUDX -8.55619 4.14935 9.07828 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 122.0950 483.2884 1684.7511 8.9314 -18.5368 -1285.6421 42.0510 0.0000 0.0000 1036.9380 0.0000 1036.9380 1036.9380 0.0000 LINE MINIMIZER BRACKET: DX 8.78885e-05 9.76539e-06 DU -0.00406302 0.000685576 DUDX -8.55619 2.87779 4.14935 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 122.0955 483.2862 1684.7523 8.9311 -18.5368 -1285.6425 42.0512 0.0000 0.0000 1036.9370 0.0000 1036.9370 1036.9370 0.0000 LINE MINIMIZER BRACKET: DX 7.90997e-05 8.78885e-06 DU -0.00498945 0.000926425 DUDX -8.55619 1.73552 2.87779 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 122.0961 483.2841 1684.7534 8.9309 -18.5369 -1285.6390 42.0514 0.0000 0.0000 1036.9399 0.0000 1036.9399 1036.9399 0.0000 LINE MINIMIZER BRACKET: DX 7.90997e-06 8.78885e-06 DU -0.00286614 0.000926425 DUDX 0.707214 1.73552 2.87779 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 122.0955 483.2862 1684.7523 8.9311 -18.5368 -1285.6425 42.0512 0.0000 0.0000 1036.9370 0.0000 1036.9370 1036.9370 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 170.876 TO 0.170876 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: 570 124.2995 487.4744 1684.2288 9.4715 -18.5658 -1282.9761 41.7843 0.0000 0.0000 1045.7165 0.0000 1045.7165 1045.7165 0.0000 LINE MINIMIZER BRACKET: DX 0 0.012419 DU 0 8.77949 DUDX -170.876 -170.876 1587.23 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 121.8131 483.4073 1684.6369 8.9203 -18.5400 -1285.4201 42.0188 0.0000 0.0000 1036.8363 0.0000 1036.8363 1036.8363 0.0000 LINE MINIMIZER BRACKET: DX 0.0012419 0.0111771 DU -0.100746 8.88023 DUDX -170.876 4.22282 1587.23 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 121.8363 483.3922 1684.6478 8.9207 -18.5394 -1285.4449 42.0220 0.0000 0.0000 1036.8348 0.0000 1036.8348 1036.8348 0.0000 LINE MINIMIZER BRACKET: DX 0.00111771 0.00012419 DU -0.102211 0.00146516 DUDX -170.876 -13.2967 4.22282 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 121.8301 483.3962 1684.6449 8.9206 -18.5395 -1285.4372 42.0212 0.0000 0.0000 1036.8361 0.0000 1036.8361 1036.8361 0.0000 LINE MINIMIZER BRACKET: DX 0.00111771 3.29018e-05 DU -0.102211 0.00133788 DUDX -170.876 -13.2967 -8.65727 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 121.8363 483.3922 1684.6478 8.9207 -18.5394 -1285.4449 42.0220 0.0000 0.0000 1036.8348 0.0000 1036.8348 1036.8348 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 168.61 TO 0.16861 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 126.4280 485.6780 1683.9297 9.0722 -18.5678 -1280.8182 41.7441 0.0000 0.0000 1047.4660 0.0000 1047.4660 1047.4660 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0127334 DU 0 10.6312 DUDX -168.61 -168.61 1839.04 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 121.6231 483.2774 1684.5271 8.8990 -18.5424 -1285.0230 41.9894 0.0000 0.0000 1036.7506 0.0000 1036.7506 1036.7506 0.0000 LINE MINIMIZER BRACKET: DX 0.00127334 0.0114601 DU -0.0842364 10.7154 DUDX -168.61 31.7202 1839.04 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 121.6475 483.2908 1684.5459 8.9019 -18.5417 -1285.0915 41.9946 0.0000 0.0000 1036.7476 0.0000 1036.7476 1036.7476 0.0000 LINE MINIMIZER BRACKET: DX 0.001067 0.00020634 DU -0.087224 0.00298762 DUDX -168.61 -0.752757 31.7202 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 121.6449 483.2894 1684.5440 8.9016 -18.5417 -1285.0847 41.9940 0.0000 0.0000 1036.7477 0.0000 1036.7477 1036.7477 0.0000 LINE MINIMIZER BRACKET: DX 0.001067 2.0634e-05 DU -0.087224 7.49648e-05 DUDX -168.61 -0.752757 2.49263 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 121.6473 483.2907 1684.5457 8.9019 -18.5417 -1285.0917 41.9945 0.0000 0.0000 1036.7467 0.0000 1036.7467 1036.7467 0.0000 LINE MINIMIZER BRACKET: DX 2.0634e-06 1.85706e-05 DU -0.000834819 0.000909784 DUDX -0.752757 -0.428436 2.49263 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: 580 121.6470 483.2906 1684.5456 8.9019 -18.5417 -1285.0899 41.9945 0.0000 0.0000 1036.7479 0.0000 1036.7479 1036.7479 0.0000 LINE MINIMIZER BRACKET: DX 2.0634e-06 1.85706e-06 DU -0.000834819 0.00118034 DUDX -0.752757 -0.428436 -0.13258 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 121.6473 483.2907 1684.5457 8.9019 -18.5417 -1285.0917 41.9945 0.0000 0.0000 1036.7467 0.0000 1036.7467 1036.7467 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 175.24 TO 0.17524 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 125.6782 483.6034 1683.2965 9.3863 -18.5793 -1281.0815 41.7278 0.0000 0.0000 1044.0313 0.0000 1044.0313 1044.0313 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0107221 DU 0 7.28458 DUDX -175.24 -175.24 1535.35 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 121.6591 483.0280 1684.3661 8.9026 -18.5460 -1284.7222 41.9625 0.0000 0.0000 1036.6501 0.0000 1036.6501 1036.6501 0.0000 LINE MINIMIZER BRACKET: DX 0.00109926 0.00962284 DU -0.0966149 7.38119 DUDX -175.24 -0.128819 1535.35 LINE MINIMIZER REDUCING GRADIENT FROM 152.543 TO 0.152543 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 126.1471 480.7122 1684.0434 9.2979 -18.6049 -1279.3282 41.6736 0.0000 0.0000 1043.9409 0.0000 1043.9409 1043.9409 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0116386 DU 0 7.29081 DUDX -152.543 -152.543 1406.05 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 121.6703 482.5379 1684.2930 8.9061 -18.5516 -1284.2212 41.9294 0.0000 0.0000 1036.5640 0.0000 1036.5640 1036.5640 0.0000 LINE MINIMIZER BRACKET: DX 0.00116386 0.0104747 DU -0.0861441 7.37695 DUDX -152.543 3.20595 1406.05 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 121.6648 482.5843 1684.2999 8.9054 -18.5513 -1284.2731 41.9326 0.0000 0.0000 1036.5627 0.0000 1036.5627 1036.5627 0.0000 LINE MINIMIZER BRACKET: DX 0.00104747 0.000116386 DU -0.0874246 0.00128045 DUDX -152.543 -12.3683 3.20595 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 121.6662 482.5720 1684.2981 8.9056 -18.5515 -1284.2584 41.9318 0.0000 0.0000 1036.5637 0.0000 1036.5637 1036.5637 0.0000 LINE MINIMIZER BRACKET: DX 0.00104747 3.07978e-05 DU -0.0874246 0.00104156 DUDX -152.543 -12.3683 -8.24651 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 121.6648 482.5843 1684.2999 8.9054 -18.5513 -1284.2731 41.9326 0.0000 0.0000 1036.5627 0.0000 1036.5627 1036.5627 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 151.098 TO 0.151098 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 127.2072 479.6483 1684.0183 9.2381 -18.6109 -1279.6823 41.6210 0.0000 0.0000 1043.4397 0.0000 1043.4397 1043.4397 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0121576 DU 0 6.87703 DUDX -151.098 -151.098 1283.79 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: 590 121.8350 482.0020 1684.2225 8.8961 -18.5574 -1283.8269 41.8953 0.0000 0.0000 1036.4665 0.0000 1036.4665 1036.4665 0.0000 LINE MINIMIZER BRACKET: DX 0.00128146 0.0108761 DU -0.096213 6.97325 DUDX -151.098 -0.270369 1283.79 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 122.0557 481.5582 1684.1655 8.8965 -18.5630 -1283.4406 41.8644 0.0000 0.0000 1036.5367 0.0000 1036.5367 1036.5367 0.0000 LINE MINIMIZER BRACKET: DX 0.00128146 0.00108761 DU -0.096213 0.0702324 DUDX -151.098 -0.270369 127.798 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 121.8539 481.9555 1684.2164 8.8958 -18.5580 -1283.7905 41.8921 0.0000 0.0000 1036.4653 0.0000 1036.4653 1036.4653 0.0000 LINE MINIMIZER BRACKET: DX 0.000108761 0.000978852 DU -0.00123532 0.0714677 DUDX -0.270369 12.5368 127.798 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 121.8488 481.9677 1684.2180 8.8959 -18.5580 -1283.8006 41.8929 0.0000 0.0000 1036.4648 0.0000 1036.4648 1036.4648 0.0000 LINE MINIMIZER BRACKET: DX 8.02297e-05 2.85316e-05 DU -0.00173793 0.000502608 DUDX -0.270369 9.1754 12.5368 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 121.8468 481.9728 1684.2186 8.8959 -18.5579 -1283.8022 41.8933 0.0000 0.0000 1036.4673 0.0000 1036.4673 1036.4673 0.0000 LINE MINIMIZER BRACKET: DX 1.19359e-05 2.85316e-05 DU -0.00253124 0.000502608 DUDX 7.77141 9.1754 12.5368 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 121.8488 481.9677 1684.2180 8.8959 -18.5580 -1283.8006 41.8929 0.0000 0.0000 1036.4648 0.0000 1036.4648 1036.4648 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 168.008 TO 0.168008 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 124.5335 480.8833 1683.3991 9.1830 -18.6188 -1279.3305 41.5802 0.0000 0.0000 1041.6299 0.0000 1041.6299 1041.6299 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00918946 DU 0 5.16511 DUDX -168.008 -168.008 1294.61 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 121.8410 481.5783 1684.0867 8.9061 -18.5651 -1283.3207 41.8523 0.0000 0.0000 1036.3786 0.0000 1036.3786 1036.3786 0.0000 LINE MINIMIZER BRACKET: DX 0.00105735 0.0081321 DU -0.0861382 5.25125 DUDX -168.008 -0.45719 1294.61 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 121.8908 481.3256 1683.9923 8.9179 -18.5709 -1282.9505 41.8219 0.0000 0.0000 1036.4271 0.0000 1036.4271 1036.4271 0.0000 LINE MINIMIZER BRACKET: DX 0.00105735 0.00081321 DU -0.0861382 0.0484789 DUDX -168.008 -0.45719 128.495 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 121.8438 481.5512 1684.0770 8.9071 -18.5655 -1283.2824 41.8493 0.0000 0.0000 1036.3804 0.0000 1036.3804 1036.3804 0.0000 LINE MINIMIZER BRACKET: DX 0.00105735 8.1321e-05 DU -0.0861382 0.00181166 DUDX -168.008 -0.45719 12.434 PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 1 CPUs 0.00366209 s/step 0.0211927 days/ns 112.73 MB memory TIMING: 600 CPU: 2.24581, 0.00365485/step Wall: 2.24581, 0.00365485/step, 0.00142133 hours remaining, 112.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 121.8413 481.5755 1684.0858 8.9062 -18.5653 -1283.3184 41.8520 0.0000 0.0000 1036.3771 0.0000 1036.3771 1036.3771 0.0000 LINE MINIMIZER BRACKET: DX 8.1321e-06 7.31889e-05 DU -0.00154827 0.00335993 DUDX -0.45719 0.830342 12.434 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 121.8412 481.5758 1684.0859 8.9062 -18.5653 -1283.3188 41.8521 0.0000 0.0000 1036.3770 0.0000 1036.3770 1036.3770 0.0000 LINE MINIMIZER BRACKET: DX 7.31889e-06 8.1321e-07 DU -0.00159527 4.69949e-05 DUDX -0.45719 0.696244 0.830342 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 121.8412 481.5761 1684.0859 8.9062 -18.5652 -1283.3185 41.8521 0.0000 0.0000 1036.3778 0.0000 1036.3778 1036.3778 0.0000 LINE MINIMIZER BRACKET: DX 7.31889e-07 8.1321e-07 DU -0.000725414 4.69949e-05 DUDX 0.57967 0.696244 0.830342 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 121.8412 481.5758 1684.0859 8.9062 -18.5653 -1283.3188 41.8521 0.0000 0.0000 1036.3770 0.0000 1036.3770 1036.3770 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 148.063 TO 0.148063 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 123.4979 482.7938 1683.5097 9.4322 -18.6279 -1278.8044 41.5497 0.0000 0.0000 1043.3510 0.0000 1043.3510 1043.3510 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0108014 DU 0 6.974 DUDX -148.063 -148.063 1439.94 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 121.6010 481.4623 1683.9816 8.9095 -18.5713 -1282.8955 41.8178 0.0000 0.0000 1036.3053 0.0000 1036.3053 1036.3053 0.0000 LINE MINIMIZER BRACKET: DX 0.00108014 0.0097213 DU -0.0717441 7.04574 DUDX -148.063 10.5692 1439.94 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 121.6209 481.4713 1683.9915 8.9086 -18.5710 -1282.9380 41.8212 0.0000 0.0000 1036.3045 0.0000 1036.3045 1036.3045 0.0000 LINE MINIMIZER BRACKET: DX 0.00097213 0.000108014 DU -0.0724819 0.00073781 DUDX -148.063 -5.29382 10.5692 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 121.6165 481.4693 1683.9893 8.9088 -18.5710 -1282.9299 41.8204 0.0000 0.0000 1036.3035 0.0000 1036.3035 1036.3035 0.0000 LINE MINIMIZER BRACKET: DX 2.35808e-05 8.44336e-05 DU -0.00102745 0.00176526 DUDX -5.29382 -1.83261 10.5692 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 121.6149 481.4686 1683.9886 8.9089 -18.5710 -1282.9257 41.8202 0.0000 0.0000 1036.3044 0.0000 1036.3044 1036.3044 0.0000 LINE MINIMIZER BRACKET: DX 2.35808e-05 8.44336e-06 DU -0.00102745 0.000880538 DUDX -5.29382 -1.83261 -0.594582 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 121.6165 481.4693 1683.9893 8.9088 -18.5710 -1282.9299 41.8204 0.0000 0.0000 1036.3035 0.0000 1036.3035 1036.3035 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 131.013 TO 0.131013 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: 610 126.0305 482.1475 1683.1778 9.0773 -18.6062 -1279.5095 41.5673 0.0000 0.0000 1043.8847 0.0000 1043.8847 1043.8847 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0120371 DU 0 7.58114 DUDX -131.013 -131.013 1390.55 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 121.6059 481.2818 1683.8650 8.8860 -18.5745 -1282.6174 41.7912 0.0000 0.0000 1036.2379 0.0000 1036.2379 1036.2379 0.0000 LINE MINIMIZER BRACKET: DX 0.00120371 0.0108334 DU -0.065626 7.64676 DUDX -131.013 21.1665 1390.55 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 121.6013 481.3046 1683.8818 8.8886 -18.5742 -1282.6617 41.7952 0.0000 0.0000 1036.2357 0.0000 1036.2357 1036.2357 0.0000 LINE MINIMIZER BRACKET: DX 0.0010354 0.000168316 DU -0.0678513 0.00222526 DUDX -131.013 -0.116418 21.1665 LINE MINIMIZER REDUCING GRADIENT FROM 129.195 TO 0.129195 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 123.0859 481.4388 1683.2563 8.9217 -18.6097 -1278.2610 41.6314 0.0000 0.0000 1041.4634 0.0000 1041.4634 1041.4634 0.0000 LINE MINIMIZER BRACKET: DX 0 0.011715 DU 0 5.22775 DUDX -129.195 -129.195 1023.34 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 121.4602 481.0683 1683.7698 8.8557 -18.5783 -1282.1975 41.7727 0.0000 0.0000 1036.1510 0.0000 1036.1510 1036.1510 0.0000 LINE MINIMIZER BRACKET: DX 0.0013151 0.0103999 DU -0.0846917 5.31244 DUDX -129.195 -0.234426 1023.34 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 121.4036 480.9264 1683.6887 8.8362 -18.5815 -1281.8261 41.7556 0.0000 0.0000 1036.2030 0.0000 1036.2030 1036.2030 0.0000 LINE MINIMIZER BRACKET: DX 0.0013151 0.00103999 DU -0.0846917 0.0520499 DUDX -129.195 -0.234426 101.802 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 121.4523 481.0524 1683.7614 8.8535 -18.5784 -1282.1617 41.7710 0.0000 0.0000 1036.1504 0.0000 1036.1504 1036.1504 0.0000 LINE MINIMIZER BRACKET: DX 0.000103999 0.000935992 DU -0.000545618 0.0525955 DUDX -0.234426 9.96803 101.802 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 121.4549 481.0575 1683.7642 8.8542 -18.5785 -1282.1713 41.7715 0.0000 0.0000 1036.1524 0.0000 1036.1524 1036.1524 0.0000 LINE MINIMIZER BRACKET: DX 3.40686e-05 0.000935992 DU -0.00200679 0.0525955 DUDX 6.62736 9.96803 101.802 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 121.4523 481.0524 1683.7614 8.8535 -18.5784 -1282.1617 41.7710 0.0000 0.0000 1036.1504 0.0000 1036.1504 1036.1504 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 137.112 TO 0.137112 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 121.3775 482.4683 1683.2849 8.7955 -18.6180 -1278.5776 41.6940 0.0000 0.0000 1040.4246 0.0000 1040.4246 1040.4246 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00992794 DU 0 4.27416 DUDX -137.112 -137.112 1000.65 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: 620 121.1545 481.0033 1683.6690 8.8224 -18.5834 -1281.7550 41.7578 0.0000 0.0000 1036.0686 0.0000 1036.0686 1036.0686 0.0000 LINE MINIMIZER BRACKET: DX 0.00119905 0.00872889 DU -0.0818483 4.35601 DUDX -137.112 -0.311693 1000.65 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 120.9875 481.0054 1683.6077 8.8039 -18.5869 -1281.4555 41.7488 0.0000 0.0000 1036.1111 0.0000 1036.1111 1036.1111 0.0000 LINE MINIMIZER BRACKET: DX 0.00119905 0.000872889 DU -0.0818483 0.0424911 DUDX -137.112 -0.311693 99.3609 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 121.1360 481.0020 1683.6626 8.8204 -18.5836 -1281.7244 41.7568 0.0000 0.0000 1036.0698 0.0000 1036.0698 1036.0698 0.0000 LINE MINIMIZER BRACKET: DX 0.00119905 8.72889e-05 DU -0.0818483 0.00126028 DUDX -137.112 -0.311693 9.65522 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 121.1527 481.0031 1683.6684 8.8222 -18.5835 -1281.7512 41.7577 0.0000 0.0000 1036.0693 0.0000 1036.0693 1036.0693 0.0000 LINE MINIMIZER BRACKET: DX 0.00119905 8.72889e-06 DU -0.0818483 0.000709059 DUDX -137.112 -0.311693 0.688989 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 121.1544 481.0032 1683.6689 8.8224 -18.5834 -1281.7558 41.7578 0.0000 0.0000 1036.0675 0.0000 1036.0675 1036.0675 0.0000 LINE MINIMIZER BRACKET: DX 8.72889e-07 7.856e-06 DU -0.00111172 0.00182078 DUDX -0.311693 -0.212807 0.688989 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 121.1542 481.0032 1683.6689 8.8223 -18.5834 -1281.7551 41.7577 0.0000 0.0000 1036.0678 0.0000 1036.0678 1036.0678 0.0000 LINE MINIMIZER BRACKET: DX 8.72889e-07 7.856e-07 DU -0.00111172 0.000369834 DUDX -0.311693 -0.212807 -0.119332 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 121.1544 481.0032 1683.6689 8.8224 -18.5834 -1281.7558 41.7578 0.0000 0.0000 1036.0675 0.0000 1036.0675 1036.0675 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 169.973 TO 0.169973 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 124.5211 480.9509 1683.3177 8.7782 -18.5818 -1279.6990 41.7485 0.0000 0.0000 1041.0356 0.0000 1041.0356 1041.0356 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00852913 DU 0 4.96809 DUDX -169.973 -169.973 1337.24 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 121.1935 480.7872 1683.5952 8.7847 -18.5834 -1281.5427 41.7533 0.0000 0.0000 1035.9877 0.0000 1035.9877 1035.9877 0.0000 LINE MINIMIZER BRACKET: DX 0.000963323 0.0075658 DU -0.0797293 5.04782 DUDX -169.973 -0.177549 1337.24 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 121.2852 480.6550 1683.5434 8.7609 -18.5829 -1281.3772 41.7504 0.0000 0.0000 1036.0347 0.0000 1036.0347 1036.0347 0.0000 LINE MINIMIZER BRACKET: DX 0.000963323 0.00075658 DU -0.0797293 0.046952 DUDX -169.973 -0.177549 133.22 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: 630 121.2003 480.7725 1683.5898 8.7820 -18.5835 -1281.5281 41.7530 0.0000 0.0000 1035.9861 0.0000 1035.9861 1035.9861 0.0000 LINE MINIMIZER BRACKET: DX 7.5658e-05 0.000680922 DU -0.00166273 0.0486147 DUDX -0.177549 13.1593 133.22 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 121.1990 480.7753 1683.5908 8.7825 -18.5834 -1281.5303 41.7530 0.0000 0.0000 1035.9869 0.0000 1035.9869 1035.9869 0.0000 LINE MINIMIZER BRACKET: DX 1.41679e-05 0.000680922 DU -0.000873672 0.0486147 DUDX 10.661 13.1593 133.22 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 121.2003 480.7725 1683.5898 8.7820 -18.5835 -1281.5281 41.7530 0.0000 0.0000 1035.9861 0.0000 1035.9861 1035.9861 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 149.909 TO 0.149909 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 123.5458 481.7864 1683.5100 8.8741 -18.5713 -1280.6662 41.8330 0.0000 0.0000 1040.3117 0.0000 1040.3117 1040.3117 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00879502 DU 0 4.32563 DUDX -149.909 -149.909 1135.16 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 121.1614 480.6939 1683.5535 8.7694 -18.5818 -1281.4455 41.7590 0.0000 0.0000 1035.9098 0.0000 1035.9098 1035.9098 0.0000 LINE MINIMIZER BRACKET: DX 0.00102725 0.00776777 DU -0.0762718 4.4019 DUDX -149.909 -0.213715 1135.16 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 121.1868 480.6689 1683.5308 8.7639 -18.5811 -1281.3783 41.7642 0.0000 0.0000 1035.9553 0.0000 1035.9553 1035.9553 0.0000 LINE MINIMIZER BRACKET: DX 0.00102725 0.000776777 DU -0.0762718 0.045465 DUDX -149.909 -0.213715 113.018 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 121.1618 480.6900 1683.5510 8.7687 -18.5821 -1281.4388 41.7595 0.0000 0.0000 1035.9101 0.0000 1035.9101 1035.9101 0.0000 LINE MINIMIZER BRACKET: DX 0.00102725 7.76777e-05 DU -0.0762718 0.000333487 DUDX -149.909 -0.213715 11.1089 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 121.1614 480.6935 1683.5532 8.7693 -18.5820 -1281.4442 41.7591 0.0000 0.0000 1035.9103 0.0000 1035.9103 1035.9103 0.0000 LINE MINIMIZER BRACKET: DX 0.00102725 7.76777e-06 DU -0.0762718 0.000506904 DUDX -149.909 -0.213715 0.918843 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 121.1614 480.6938 1683.5534 8.7694 -18.5818 -1281.4457 41.7590 0.0000 0.0000 1035.9095 0.0000 1035.9095 1035.9095 0.0000 LINE MINIMIZER BRACKET: DX 7.76777e-07 6.99099e-06 DU -0.000319677 0.000826582 DUDX -0.213715 -0.100343 0.918843 LINE MINIMIZER REDUCING GRADIENT FROM 149.77 TO 0.14977 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 122.1225 485.1550 1683.0996 9.4155 -18.5712 -1283.0997 41.9640 0.0000 0.0000 1040.0857 0.0000 1040.0857 1040.0857 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0094878 DU 0 4.17619 DUDX -149.77 -149.77 1030.77 PRESSURE: 640 0 0 0 0 0 0 0 0 0 GPRESSURE: 640 0 0 0 0 0 0 0 0 0 TIMING: 640 CPU: 2.39191, 0.0036524/step Wall: 2.39191, 0.0036524/step, 0.0013798 hours remaining, 112.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 640 120.9871 481.0384 1683.4557 8.8123 -18.5807 -1281.6739 41.7816 0.0000 0.0000 1035.8204 0.0000 1035.8204 1035.8204 0.0000 LINE MINIMIZER BRACKET: DX 0.00120436 0.00828344 DU -0.0890307 4.26522 DUDX -149.77 -0.251452 1030.77 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 120.9171 481.3129 1683.3953 8.8483 -18.5798 -1281.8293 41.7977 0.0000 0.0000 1035.8622 0.0000 1035.8622 1035.8622 0.0000 LINE MINIMIZER BRACKET: DX 0.00120436 0.000828344 DU -0.0890307 0.04174 DUDX -149.77 -0.251452 102.604 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 120.9782 481.0645 1683.4494 8.8156 -18.5805 -1281.6912 41.7832 0.0000 0.0000 1035.8193 0.0000 1035.8193 1035.8193 0.0000 LINE MINIMIZER BRACKET: DX 8.28344e-05 0.00074551 DU -0.00113326 0.0428733 DUDX -0.251452 10.0296 102.604 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 120.9801 481.0589 1683.4508 8.8149 -18.5806 -1281.6890 41.7828 0.0000 0.0000 1035.8179 0.0000 1035.8179 1035.8179 0.0000 LINE MINIMIZER BRACKET: DX 6.5315e-05 1.75195e-05 DU -0.00252155 0.00138829 DUDX -0.251452 7.858 10.0296 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 120.9808 481.0569 1683.4513 8.8146 -18.5807 -1281.6858 41.7827 0.0000 0.0000 1035.8197 0.0000 1035.8197 1035.8197 0.0000 LINE MINIMIZER BRACKET: DX 6.5315e-06 1.75195e-05 DU -0.00178462 0.00138829 DUDX 7.04367 7.858 10.0296 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 120.9801 481.0589 1683.4508 8.8149 -18.5806 -1281.6890 41.7828 0.0000 0.0000 1035.8179 0.0000 1035.8179 1035.8179 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 152.885 TO 0.152885 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 123.8859 485.3447 1682.5936 9.3488 -18.5571 -1284.1932 42.0714 0.0000 0.0000 1040.4940 0.0000 1040.4940 1040.4940 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00879504 DU 0 4.6761 DUDX -152.885 -152.885 1215.48 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 120.9734 481.3355 1683.3279 8.8564 -18.5783 -1281.9822 41.8121 0.0000 0.0000 1035.7448 0.0000 1035.7448 1035.7448 0.0000 LINE MINIMIZER BRACKET: DX 0.000982113 0.00781293 DU -0.0731423 4.74925 DUDX -152.885 -0.163146 1215.48 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 121.0275 481.5918 1683.2350 8.8926 -18.5761 -1282.2160 41.8360 0.0000 0.0000 1035.7908 0.0000 1035.7908 1035.7908 0.0000 LINE MINIMIZER BRACKET: DX 0.000982113 0.000781293 DU -0.0731423 0.0460049 DUDX -152.885 -0.163146 121.319 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 120.9764 481.3597 1683.3184 8.8599 -18.5779 -1282.0048 41.8145 0.0000 0.0000 1035.7462 0.0000 1035.7462 1035.7462 0.0000 LINE MINIMIZER BRACKET: DX 0.000982113 7.81293e-05 DU -0.0731423 0.00137138 DUDX -152.885 -0.163146 11.9863 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: 650 120.9736 481.3379 1683.3269 8.8567 -18.5781 -1281.9851 41.8124 0.0000 0.0000 1035.7443 0.0000 1035.7443 1035.7443 0.0000 LINE MINIMIZER BRACKET: DX 7.81293e-06 7.03164e-05 DU -0.000440137 0.00181152 DUDX -0.163146 1.0485 11.9863 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 120.9736 481.3376 1683.3270 8.8567 -18.5782 -1281.9850 41.8123 0.0000 0.0000 1035.7441 0.0000 1035.7441 1035.7441 0.0000 LINE MINIMIZER BRACKET: DX 7.03164e-06 7.81293e-07 DU -0.000638898 0.000198761 DUDX -0.163146 0.92817 1.0485 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 120.9736 481.3374 1683.3271 8.8567 -18.5782 -1281.9847 41.8123 0.0000 0.0000 1035.7442 0.0000 1035.7442 1035.7442 0.0000 LINE MINIMIZER BRACKET: DX 7.03164e-07 7.81293e-07 DU -7.31994e-05 0.000198761 DUDX 0.818163 0.92817 1.0485 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 120.9736 481.3376 1683.3270 8.8567 -18.5782 -1281.9850 41.8123 0.0000 0.0000 1035.7441 0.0000 1035.7441 1035.7441 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 141.723 TO 0.141723 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 123.2193 485.3901 1682.9182 9.3726 -18.5869 -1283.9724 42.1597 0.0000 0.0000 1040.5006 0.0000 1040.5006 1040.5006 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0100069 DU 0 4.75645 DUDX -141.723 -141.723 1093.55 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 120.9381 481.5610 1683.2445 8.8766 -18.5790 -1282.2291 41.8492 0.0000 0.0000 1035.6613 0.0000 1035.6613 1035.6613 0.0000 LINE MINIMIZER BRACKET: DX 0.00114921 0.00885772 DU -0.0828266 4.83927 DUDX -141.723 -0.0896628 1093.55 LINE MINIMIZER REDUCING GRADIENT FROM 124.16 TO 0.12416 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 125.7022 485.1278 1682.4798 9.3435 -18.5896 -1285.3905 42.2717 0.0000 0.0000 1040.9448 0.0000 1040.9448 1040.9448 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0115679 DU 0 5.28353 DUDX -124.16 -124.16 1040.18 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 121.0589 481.7512 1683.1395 8.8994 -18.5802 -1282.5748 41.8919 0.0000 0.0000 1035.5859 0.0000 1035.5859 1035.5859 0.0000 LINE MINIMIZER BRACKET: DX 0.00123625 0.0103317 DU -0.0754303 5.35896 DUDX -124.16 -0.24891 1040.18 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 121.2311 481.9451 1683.0560 8.9235 -18.5814 -1282.8630 41.9280 0.0000 0.0000 1035.6393 0.0000 1035.6393 1035.6393 0.0000 LINE MINIMIZER BRACKET: DX 0.00123625 0.00103317 DU -0.0754303 0.0533707 DUDX -124.16 -0.24891 103.375 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 121.0732 481.7691 1683.1310 8.9016 -18.5805 -1282.6044 41.8955 0.0000 0.0000 1035.5856 0.0000 1035.5856 1035.5856 0.0000 LINE MINIMIZER BRACKET: DX 0.000103317 0.000929852 DU -0.000299494 0.0536702 DUDX -0.24891 10.1093 103.375 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: 660 121.0676 481.7621 1683.1343 8.9008 -18.5805 -1282.5919 41.8941 0.0000 0.0000 1035.5865 0.0000 1035.5865 1035.5865 0.0000 LINE MINIMIZER BRACKET: DX 4.01466e-05 0.000929852 DU -0.000878354 0.0536702 DUDX 6.0847 10.1093 103.375 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 121.0732 481.7691 1683.1310 8.9016 -18.5805 -1282.6044 41.8955 0.0000 0.0000 1035.5856 0.0000 1035.5856 1035.5856 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 199.301 TO 0.199301 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 122.1552 483.3535 1682.8452 8.8948 -18.5730 -1283.9760 42.3495 0.0000 0.0000 1037.0492 0.0000 1037.0492 1037.0492 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00770622 DU 0 1.46358 DUDX -199.301 -199.301 580.458 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 121.0153 482.0060 1683.0319 8.8737 -18.5789 -1282.9666 42.0074 0.0000 0.0000 1035.3888 0.0000 1035.3888 1035.3888 0.0000 LINE MINIMIZER BRACKET: DX 0.00197298 0.00573325 DU -0.196822 1.6604 DUDX -199.301 -0.538992 580.458 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 121.0416 482.0965 1683.0064 8.8690 -18.5784 -1283.0695 42.0405 0.0000 0.0000 1035.4061 0.0000 1035.4061 1035.4061 0.0000 LINE MINIMIZER BRACKET: DX 0.00197298 0.000573325 DU -0.196822 0.0173658 DUDX -199.301 -0.538992 57.2857 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 121.0171 482.0146 1683.0292 8.8732 -18.5787 -1282.9758 42.0107 0.0000 0.0000 1035.3903 0.0000 1035.3903 1035.3903 0.0000 LINE MINIMIZER BRACKET: DX 0.00197298 5.73325e-05 DU -0.196822 0.0015541 DUDX -199.301 -0.538992 5.24175 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 121.0155 482.0069 1683.0316 8.8736 -18.5787 -1282.9664 42.0077 0.0000 0.0000 1035.3903 0.0000 1035.3903 1035.3903 0.0000 LINE MINIMIZER BRACKET: DX 0.00197298 5.73325e-06 DU -0.196822 0.00148978 DUDX -199.301 -0.538992 0.0383391 LINE MINIMIZER REDUCING GRADIENT FROM 573.832 TO 0.573832 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 127.5426 482.0540 1683.1826 8.6106 -18.5748 -1283.6900 42.4810 0.0000 0.0000 1041.6059 0.0000 1041.6059 1041.6059 0.0000 LINE MINIMIZER BRACKET: DX 0 0.005145 DU 0 6.21564 DUDX -573.832 -573.832 2991.81 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 121.1405 481.7522 1683.0363 8.8140 -18.5784 -1283.0923 42.0806 0.0000 0.0000 1035.1529 0.0000 1035.1529 1035.1529 0.0000 LINE MINIMIZER BRACKET: DX 0.000828421 0.00431658 DU -0.237345 6.45298 DUDX -573.832 0.105745 2991.81 LINE MINIMIZER REDUCING GRADIENT FROM 366.951 TO 0.366951 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 129.2870 482.8383 1683.0400 9.0578 -18.5571 -1284.1983 42.6076 0.0000 0.0000 1044.0752 0.0000 1044.0752 1044.0752 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00811326 DU 0 8.92229 DUDX -366.951 -366.951 2567.5 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: 670 121.2455 481.6000 1682.9997 8.7981 -18.5758 -1283.2439 42.1431 0.0000 0.0000 1034.9668 0.0000 1034.9668 1034.9668 0.0000 LINE MINIMIZER BRACKET: DX 0.00101494 0.00709832 DU -0.186083 9.10838 DUDX -366.951 -0.244995 2567.5 LINE MINIMIZER REDUCING GRADIENT FROM 297.678 TO 0.297678 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 129.7443 484.8592 1683.1628 9.3469 -18.5718 -1284.4357 42.7456 0.0000 0.0000 1046.8512 0.0000 1046.8512 1046.8512 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0101719 DU 0 11.8844 DUDX -297.678 -297.678 2631.17 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 121.1289 481.6215 1682.9906 8.8241 -18.5757 -1283.3777 42.2011 0.0000 0.0000 1034.8127 0.0000 1034.8127 1034.8127 0.0000 LINE MINIMIZER BRACKET: DX 0.00103271 0.00913921 DU -0.154103 12.0385 DUDX -297.678 -0.10162 2631.17 LINE MINIMIZER REDUCING GRADIENT FROM 270.033 TO 0.270033 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 129.0610 482.3703 1683.8627 9.1167 -18.5912 -1286.1353 42.8325 0.0000 0.0000 1042.5167 0.0000 1042.5167 1042.5167 0.0000 LINE MINIMIZER BRACKET: DX 0 0.010729 DU 0 7.70399 DUDX -270.033 -270.033 1707.07 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 121.4078 481.3757 1683.0744 8.8256 -18.5778 -1283.7736 42.2830 0.0000 0.0000 1034.6152 0.0000 1034.6152 1034.6152 0.0000 LINE MINIMIZER BRACKET: DX 0.00146606 0.00926293 DU -0.197503 7.90149 DUDX -270.033 -0.0695843 1707.07 LINE MINIMIZER REDUCING GRADIENT FROM 350.891 TO 0.350891 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 129.0150 481.8334 1683.8738 8.8883 -18.5352 -1286.4749 42.9655 0.0000 0.0000 1041.5658 0.0000 1041.5658 1041.5658 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00799067 DU 0 6.95063 DUDX -350.891 -350.891 2092.63 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 121.6637 481.1619 1683.1593 8.8072 -18.5720 -1284.1817 42.3766 0.0000 0.0000 1034.4150 0.0000 1034.4150 1034.4150 0.0000 LINE MINIMIZER BRACKET: DX 0.00114843 0.00684224 DU -0.200236 7.15087 DUDX -350.891 0.0225747 2092.63 LINE MINIMIZER REDUCING GRADIENT FROM 349.054 TO 0.349054 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 126.5919 485.7930 1683.5253 8.9896 -18.5344 -1288.2469 43.1185 0.0000 0.0000 1041.2371 0.0000 1041.2371 1041.2371 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00781751 DU 0 6.82211 DUDX -349.054 -349.054 2098.27 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 121.5725 481.5334 1683.1812 8.8064 -18.5668 -1284.7857 42.4781 0.0000 0.0000 1034.2192 0.0000 1034.2192 1034.2192 0.0000 LINE MINIMIZER BRACKET: DX 0.00111675 0.00670075 DU -0.195825 7.01794 DUDX -349.054 -0.301395 2098.27 LINE MINIMIZER REDUCING GRADIENT FROM 306.694 TO 0.306694 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 129.6032 484.6934 1683.6305 9.0539 -18.5165 -1288.9006 43.2549 0.0000 0.0000 1042.8189 0.0000 1042.8189 1042.8189 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00870378 DU 0 8.59976 DUDX -306.694 -306.694 2281.72 PRESSURE: 680 0 0 0 0 0 0 0 0 0 GPRESSURE: 680 0 0 0 0 0 0 0 0 0 TIMING: 680 CPU: 2.53905, 0.0036786/step Wall: 2.53905, 0.0036786/step, 0.00134882 hours remaining, 112.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 680 121.7108 481.6244 1683.2062 8.8081 -18.5611 -1285.2958 42.5663 0.0000 0.0000 1034.0589 0.0000 1034.0589 1034.0589 0.0000 LINE MINIMIZER BRACKET: DX 0.00103086 0.00767292 DU -0.16029 8.76005 DUDX -306.694 -0.22996 2281.72 LINE MINIMIZER REDUCING GRADIENT FROM 258.912 TO 0.258912 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 128.8065 484.8013 1684.0844 9.1504 -18.5043 -1288.6440 43.3660 0.0000 0.0000 1043.0602 0.0000 1043.0602 1043.0602 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0100658 DU 0 9.00134 DUDX -258.912 -258.912 2047.85 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 121.7136 481.7065 1683.2750 8.8153 -18.5544 -1285.6930 42.6521 0.0000 0.0000 1033.9152 0.0000 1033.9152 1033.9152 0.0000 LINE MINIMIZER BRACKET: DX 0.00113 0.00893577 DU -0.14367 9.14501 DUDX -258.912 -0.187419 2047.85 LINE MINIMIZER REDUCING GRADIENT FROM 242.19 TO 0.24219 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 128.6062 485.9268 1683.7281 9.3867 -18.5361 -1290.0446 43.4708 0.0000 0.0000 1042.5378 0.0000 1042.5378 1042.5378 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0104618 DU 0 8.62261 DUDX -242.19 -242.19 1889.77 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 121.7321 481.9096 1683.2991 8.8523 -18.5527 -1286.2118 42.7409 0.0000 0.0000 1033.7695 0.0000 1033.7695 1033.7695 0.0000 LINE MINIMIZER BRACKET: DX 0.001188 0.00927382 DU -0.145657 8.76827 DUDX -242.19 0.130417 1889.77 LINE MINIMIZER REDUCING GRADIENT FROM 248.998 TO 0.248998 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 127.8243 487.3183 1683.3729 9.2837 -18.5142 -1290.7027 43.5315 0.0000 0.0000 1042.1139 0.0000 1042.1139 1042.1139 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00984177 DU 0 8.34433 DUDX -248.998 -248.998 1945.12 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 121.6874 482.2493 1683.2835 8.8764 -18.5485 -1286.7447 42.8266 0.0000 0.0000 1033.6300 0.0000 1033.6300 1033.6300 0.0000 LINE MINIMIZER BRACKET: DX 0.0011171 0.00872466 DU -0.139544 8.48387 DUDX -248.998 -0.123653 1945.12 LINE MINIMIZER REDUCING GRADIENT FROM 228 TO 0.228 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 127.7691 486.3967 1684.0063 9.0177 -18.5064 -1289.9787 43.5424 0.0000 0.0000 1042.2471 0.0000 1042.2471 1042.2471 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0103716 DU 0 8.61707 DUDX -228 -228 1890.16 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 121.6180 482.4415 1683.3390 8.8615 -18.5439 -1287.1137 42.8999 0.0000 0.0000 1033.5024 0.0000 1033.5024 1033.5024 0.0000 LINE MINIMIZER BRACKET: DX 0.00111666 0.00925489 DU -0.127639 8.74471 DUDX -228 -0.134753 1890.16 LINE MINIMIZER REDUCING GRADIENT FROM 207.42 TO 0.20742 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 128.0283 486.9714 1683.7022 8.8675 -18.5119 -1291.5754 43.5698 0.0000 0.0000 1041.0518 0.0000 1041.0518 1041.0518 0.0000 LINE MINIMIZER BRACKET: DX 0 0.011008 DU 0 7.54945 DUDX -207.42 -207.42 1581.3 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: 690 121.6850 482.7071 1683.3591 8.8396 -18.5404 -1287.6534 42.9739 0.0000 0.0000 1033.3709 0.0000 1033.3709 1033.3709 0.0000 LINE MINIMIZER BRACKET: DX 0.00127809 0.00972989 DU -0.13143 7.68088 DUDX -207.42 -0.234621 1581.3 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 121.8553 482.9551 1683.3782 8.8269 -18.5378 -1288.0635 43.0309 0.0000 0.0000 1033.4451 0.0000 1033.4451 1033.4451 0.0000 LINE MINIMIZER BRACKET: DX 0.00127809 0.000972989 DU -0.13143 0.0741634 DUDX -207.42 -0.234621 157.598 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 121.6973 482.7302 1683.3608 8.8382 -18.5404 -1287.6948 42.9796 0.0000 0.0000 1033.3710 0.0000 1033.3710 1033.3710 0.0000 LINE MINIMIZER BRACKET: DX 0.00127809 9.72989e-05 DU -0.13143 6.44376e-05 DUDX -207.42 -0.234621 15.5512 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 121.6865 482.7101 1683.3593 8.8394 -18.5404 -1287.6613 42.9747 0.0000 0.0000 1033.3684 0.0000 1033.3684 1033.3684 0.0000 LINE MINIMIZER BRACKET: DX 1.27265e-05 8.45725e-05 DU -0.00255184 0.00261627 DUDX -0.234621 1.82915 15.5512 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 121.6864 482.7098 1683.3593 8.8394 -18.5405 -1287.6597 42.9746 0.0000 0.0000 1033.3693 0.0000 1033.3693 1033.3693 0.0000 LINE MINIMIZER BRACKET: DX 1.27265e-06 8.45725e-05 DU -0.00095487 0.00261627 DUDX 1.6238 1.82915 15.5512 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 121.6865 482.7101 1683.3593 8.8394 -18.5404 -1287.6613 42.9747 0.0000 0.0000 1033.3684 0.0000 1033.3684 1033.3684 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 238.217 TO 0.238217 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 126.8494 486.6779 1683.5757 8.9532 -18.5042 -1290.6288 43.6262 0.0000 0.0000 1040.5494 0.0000 1040.5494 1040.5494 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00929206 DU 0 7.181 DUDX -238.217 -238.217 1781.86 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 121.6058 482.9564 1683.3637 8.8307 -18.5365 -1288.0276 43.0477 0.0000 0.0000 1033.2402 0.0000 1033.2402 1033.2402 0.0000 LINE MINIMIZER BRACKET: DX 0.00109469 0.00819737 DU -0.128153 7.30915 DUDX -238.217 -0.209091 1781.86 LINE MINIMIZER REDUCING GRADIENT FROM 235.143 TO 0.235143 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 126.3970 485.1847 1683.8509 8.9540 -18.5220 -1290.1384 43.6610 0.0000 0.0000 1039.3872 0.0000 1039.3872 1039.3872 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00935978 DU 0 6.14693 DUDX -235.143 -235.143 1550.3 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 121.5827 483.0164 1683.4070 8.8261 -18.5344 -1288.3255 43.1244 0.0000 0.0000 1033.0966 0.0000 1033.0966 1033.0966 0.0000 LINE MINIMIZER BRACKET: DX 0.00123384 0.00812593 DU -0.143667 6.2906 DUDX -235.143 -0.265833 1550.3 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 1 CPUs 0.00367176 s/step 0.0212486 days/ns 112.734 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 121.6759 483.0947 1683.4389 8.8265 -18.5339 -1288.5207 43.1756 0.0000 0.0000 1033.1570 0.0000 1033.1570 1033.1570 0.0000 LINE MINIMIZER BRACKET: DX 0.00123384 0.000812593 DU -0.143667 0.0604866 DUDX -235.143 -0.265833 154.502 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 121.5881 483.0229 1683.4101 8.8260 -18.5345 -1288.3457 43.1295 0.0000 0.0000 1033.0963 0.0000 1033.0963 1033.0963 0.0000 LINE MINIMIZER BRACKET: DX 8.12593e-05 0.000731334 DU -0.000238455 0.0607251 DUDX -0.265833 15.2073 154.502 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 121.5857 483.0201 1683.4088 8.8260 -18.5346 -1288.3365 43.1274 0.0000 0.0000 1033.0969 0.0000 1033.0969 1033.0969 0.0000 LINE MINIMIZER BRACKET: DX 3.40577e-05 0.000731334 DU -0.000586639 0.0607251 DUDX 8.72775 15.2073 154.502 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 121.5881 483.0229 1683.4101 8.8260 -18.5345 -1288.3457 43.1295 0.0000 0.0000 1033.0963 0.0000 1033.0963 1033.0963 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 308.416 TO 0.308416 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 125.5395 482.5362 1684.2458 9.0649 -18.5190 -1289.9961 43.7142 0.0000 0.0000 1036.5854 0.0000 1036.5854 1036.5854 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00659865 DU 0 3.48914 DUDX -308.416 -308.416 1367.79 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 121.7850 482.7103 1683.5402 8.8458 -18.5321 -1288.6733 43.2319 0.0000 0.0000 1032.9077 0.0000 1032.9077 1032.9077 0.0000 LINE MINIMIZER BRACKET: DX 0.00121546 0.00538319 DU -0.188544 3.67769 DUDX -308.416 -0.295509 1367.79 LINE MINIMIZER REDUCING GRADIENT FROM 276.157 TO 0.276157 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 125.0408 484.0147 1684.4901 9.0148 -18.5077 -1289.4941 43.7877 0.0000 0.0000 1038.3463 0.0000 1038.3463 1038.3463 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00775323 DU 0 5.43852 DUDX -276.157 -276.157 1679.68 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 121.5992 482.6790 1683.6563 8.8534 -18.5287 -1288.8110 43.3059 0.0000 0.0000 1032.7542 0.0000 1032.7542 1032.7542 0.0000 LINE MINIMIZER BRACKET: DX 0.00109507 0.00665815 DU -0.153561 5.59208 DUDX -276.157 -0.124539 1679.68 LINE MINIMIZER REDUCING GRADIENT FROM 254.407 TO 0.254407 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 126.4364 482.8269 1684.4691 8.7871 -18.5073 -1289.6169 43.8255 0.0000 0.0000 1038.2207 0.0000 1038.2207 1038.2207 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00822239 DU 0 5.46651 DUDX -254.407 -254.407 1584.23 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 121.6540 482.4926 1683.7417 8.8141 -18.5259 -1288.9395 43.3734 0.0000 0.0000 1032.6103 0.0000 1032.6103 1032.6103 0.0000 LINE MINIMIZER BRACKET: DX 0.00113781 0.00708459 DU -0.143886 5.6104 DUDX -254.407 -0.260616 1584.23 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: 710 121.7879 482.4101 1683.7991 8.7945 -18.5240 -1289.0148 43.4161 0.0000 0.0000 1032.6689 0.0000 1032.6689 1032.6689 0.0000 LINE MINIMIZER BRACKET: DX 0.00113781 0.000708459 DU -0.143886 0.0585683 DUDX -254.407 -0.260616 158.018 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 121.6640 482.4832 1683.7473 8.8120 -18.5259 -1288.9452 43.3777 0.0000 0.0000 1032.6129 0.0000 1032.6129 1032.6129 0.0000 LINE MINIMIZER BRACKET: DX 0.00113781 7.08459e-05 DU -0.143886 0.00260087 DUDX -254.407 -0.260616 15.568 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 121.6550 482.4916 1683.7422 8.8139 -18.5259 -1288.9387 43.3738 0.0000 0.0000 1032.6119 0.0000 1032.6119 1032.6119 0.0000 LINE MINIMIZER BRACKET: DX 0.00113781 7.08459e-06 DU -0.143886 0.00161722 DUDX -254.407 -0.260616 1.32477 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 121.6541 482.4925 1683.7417 8.8141 -18.5260 -1288.9392 43.3735 0.0000 0.0000 1032.6107 0.0000 1032.6107 1032.6107 0.0000 LINE MINIMIZER BRACKET: DX 0.00113781 7.08459e-07 DU -0.143886 0.000390724 DUDX -254.407 -0.260616 -0.104593 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 121.6540 482.4926 1683.7417 8.8141 -18.5259 -1288.9395 43.3734 0.0000 0.0000 1032.6103 0.0000 1032.6103 1032.6103 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 240.702 TO 0.240702 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 126.2685 483.8595 1684.2875 8.7438 -18.5096 -1289.4676 43.8867 0.0000 0.0000 1039.0688 0.0000 1039.0688 1039.0688 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00847605 DU 0 6.45849 DUDX -240.702 -240.702 1767.88 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 121.5766 482.4454 1683.7882 8.7893 -18.5243 -1289.0168 43.4311 0.0000 0.0000 1032.4895 0.0000 1032.4895 1032.4895 0.0000 LINE MINIMIZER BRACKET: DX 0.00101738 0.00745867 DU -0.120796 6.57928 DUDX -240.702 -0.481055 1767.88 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 121.6291 482.4474 1683.8256 8.7739 -18.5229 -1289.0722 43.4740 0.0000 0.0000 1032.5549 0.0000 1032.5549 1032.5549 0.0000 LINE MINIMIZER BRACKET: DX 0.00101738 0.000745867 DU -0.120796 0.0653623 DUDX -240.702 -0.481055 175.787 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 121.5776 482.4442 1683.7919 8.7876 -18.5240 -1289.0224 43.4353 0.0000 0.0000 1032.4903 0.0000 1032.4903 1032.4903 0.0000 LINE MINIMIZER BRACKET: DX 0.00101738 7.45867e-05 DU -0.120796 0.00083264 DUDX -240.702 -0.481055 17.1407 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 121.5766 482.4453 1683.7886 8.7891 -18.5241 -1289.0186 43.4315 0.0000 0.0000 1032.4884 0.0000 1032.4884 1032.4884 0.0000 LINE MINIMIZER BRACKET: DX 7.45867e-06 6.7128e-05 DU -0.00111162 0.00194426 DUDX -0.481055 1.28106 17.1407 PRESSURE: 720 0 0 0 0 0 0 0 0 0 GPRESSURE: 720 0 0 0 0 0 0 0 0 0 TIMING: 720 CPU: 2.68627, 0.00368055/step Wall: 2.68627, 0.00368055/step, 0.00130864 hours remaining, 112.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 720 121.5766 482.4453 1683.7886 8.7891 -18.5242 -1289.0189 43.4315 0.0000 0.0000 1032.4880 0.0000 1032.4880 1032.4880 0.0000 LINE MINIMIZER BRACKET: DX 6.7128e-06 7.45867e-07 DU -0.00146087 0.00034925 DUDX -0.481055 1.10456 1.28106 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 121.5766 482.4453 1683.7885 8.7891 -18.5242 -1289.0183 43.4314 0.0000 0.0000 1032.4886 0.0000 1032.4886 1032.4886 0.0000 LINE MINIMIZER BRACKET: DX 6.7128e-07 7.45867e-07 DU -0.000549587 0.00034925 DUDX 0.945471 1.10456 1.28106 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 121.5766 482.4453 1683.7886 8.7891 -18.5242 -1289.0189 43.4315 0.0000 0.0000 1032.4880 0.0000 1032.4880 1032.4880 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 199.337 TO 0.199337 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 125.5038 483.5365 1683.9830 9.3326 -18.5090 -1289.5340 43.9553 0.0000 0.0000 1038.2682 0.0000 1038.2682 1038.2682 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00989321 DU 0 5.78016 DUDX -199.337 -199.337 1368.38 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 121.5100 482.3625 1683.7894 8.8302 -18.5224 -1289.0995 43.4939 0.0000 0.0000 1032.3641 0.0000 1032.3641 1032.3641 0.0000 LINE MINIMIZER BRACKET: DX 0.00125836 0.00863485 DU -0.123971 5.90413 DUDX -199.337 -0.157678 1368.38 LINE MINIMIZER REDUCING GRADIENT FROM 215.931 TO 0.215931 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 128.3981 481.4762 1684.0139 9.5438 -18.5034 -1290.5490 44.0051 0.0000 0.0000 1038.3847 0.0000 1038.3847 1038.3847 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00898112 DU 0 6.02068 DUDX -215.931 -215.931 1558.62 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 121.7691 482.0485 1683.7957 8.8920 -18.5201 -1289.2918 43.5522 0.0000 0.0000 1032.2457 0.0000 1032.2457 1032.2457 0.0000 LINE MINIMIZER BRACKET: DX 0.00109404 0.00788708 DU -0.118396 6.13908 DUDX -215.931 -0.288392 1558.62 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 122.0557 481.8576 1683.8038 8.9409 -18.5189 -1289.4250 43.5949 0.0000 0.0000 1032.3089 0.0000 1032.3089 1032.3089 0.0000 LINE MINIMIZER BRACKET: DX 0.00109404 0.000788708 DU -0.118396 0.0632245 DUDX -215.931 -0.288392 155.258 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 121.7940 482.0281 1683.7964 8.8967 -18.5200 -1289.3051 43.5564 0.0000 0.0000 1032.2465 0.0000 1032.2465 1032.2465 0.0000 LINE MINIMIZER BRACKET: DX 0.00109404 7.88708e-05 DU -0.118396 0.000822502 DUDX -215.931 -0.288392 15.2617 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 121.7715 482.0465 1683.7958 8.8925 -18.5203 -1289.2931 43.5526 0.0000 0.0000 1032.2454 0.0000 1032.2454 1032.2454 0.0000 LINE MINIMIZER BRACKET: DX 7.88708e-06 7.09837e-05 DU -0.00026419 0.00108669 DUDX -0.288392 1.26516 15.2617 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: 730 121.7713 482.0467 1683.7958 8.8924 -18.5203 -1289.2927 43.5526 0.0000 0.0000 1032.2457 0.0000 1032.2457 1032.2457 0.0000 LINE MINIMIZER BRACKET: DX 7.88708e-07 7.09837e-05 DU -0.000261657 0.00108669 DUDX 1.10914 1.26516 15.2617 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 121.7715 482.0465 1683.7958 8.8925 -18.5203 -1289.2931 43.5526 0.0000 0.0000 1032.2454 0.0000 1032.2454 1032.2454 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 199.73 TO 0.19973 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 126.9110 482.3927 1684.3038 9.3112 -18.4899 -1290.4176 44.0329 0.0000 0.0000 1038.0440 0.0000 1038.0440 1038.0440 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00944316 DU 0 5.79858 DUDX -199.73 -199.73 1428.53 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 121.8408 481.8806 1683.8401 8.9235 -18.5166 -1289.4468 43.6076 0.0000 0.0000 1032.1292 0.0000 1032.1292 1032.1292 0.0000 LINE MINIMIZER BRACKET: DX 0.00115884 0.00828432 DU -0.11622 5.9148 DUDX -199.73 -0.315732 1428.53 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 121.9865 481.7978 1683.8748 8.9492 -18.5144 -1289.5534 43.6476 0.0000 0.0000 1032.1880 0.0000 1032.1880 1032.1880 0.0000 LINE MINIMIZER BRACKET: DX 0.00115884 0.000828432 DU -0.11622 0.0588376 DUDX -199.73 -0.315732 142.3 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 121.8517 481.8710 1683.8435 8.9260 -18.5164 -1289.4570 43.6116 0.0000 0.0000 1032.1303 0.0000 1032.1303 1032.1303 0.0000 LINE MINIMIZER BRACKET: DX 0.00115884 8.28432e-05 DU -0.11622 0.00111034 DUDX -199.73 -0.315732 13.9406 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 121.8418 481.8796 1683.8405 8.9238 -18.5167 -1289.4466 43.6080 0.0000 0.0000 1032.1303 0.0000 1032.1303 1032.1303 0.0000 LINE MINIMIZER BRACKET: DX 0.00115884 8.28432e-06 DU -0.11622 0.00114572 DUDX -199.73 -0.315732 1.10901 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 121.8409 481.8805 1683.8402 8.9236 -18.5167 -1289.4478 43.6076 0.0000 0.0000 1032.1282 0.0000 1032.1282 1032.1282 0.0000 LINE MINIMIZER BRACKET: DX 8.28432e-07 7.45588e-06 DU -0.000971991 0.00211771 DUDX -0.315732 -0.174725 1.10901 LINE MINIMIZER REDUCING GRADIENT FROM 195.567 TO 0.195567 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 125.6603 484.2550 1684.3035 9.0985 -18.4966 -1291.2367 44.0557 0.0000 0.0000 1037.6397 0.0000 1037.6397 1037.6397 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00949749 DU 0 5.51149 DUDX -195.567 -195.567 1357.58 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 121.7869 481.9677 1683.8778 8.9205 -18.5145 -1289.6862 43.6601 0.0000 0.0000 1032.0124 0.0000 1032.0124 1032.0124 0.0000 LINE MINIMIZER BRACKET: DX 0.00119696 0.00830053 DU -0.115843 5.62734 DUDX -195.567 -0.310178 1357.58 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: 740 121.8402 482.0641 1683.9073 8.9226 -18.5129 -1289.8514 43.6972 0.0000 0.0000 1032.0671 0.0000 1032.0671 1032.0671 0.0000 LINE MINIMIZER BRACKET: DX 0.00119696 0.000830053 DU -0.115843 0.0547056 DUDX -195.567 -0.310178 135.177 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 121.7888 481.9761 1683.8807 8.9206 -18.5142 -1289.7028 43.6638 0.0000 0.0000 1032.0129 0.0000 1032.0129 1032.0129 0.0000 LINE MINIMIZER BRACKET: DX 0.00119696 8.30053e-05 DU -0.115843 0.000545323 DUDX -195.567 -0.310178 13.241 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 121.7870 481.9686 1683.8781 8.9205 -18.5144 -1289.6877 43.6605 0.0000 0.0000 1032.0126 0.0000 1032.0126 1032.0126 0.0000 LINE MINIMIZER BRACKET: DX 0.00119696 8.30053e-06 DU -0.115843 0.000267107 DUDX -195.567 -0.310178 1.04933 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 121.7869 481.9678 1683.8779 8.9205 -18.5145 -1289.6859 43.6602 0.0000 0.0000 1032.0128 0.0000 1032.0128 1032.0128 0.0000 LINE MINIMIZER BRACKET: DX 0.00119696 8.30053e-07 DU -0.115843 0.000418379 DUDX -195.567 -0.310178 -0.171505 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 121.7869 481.9677 1683.8778 8.9205 -18.5145 -1289.6861 43.6601 0.0000 0.0000 1032.0124 0.0000 1032.0124 1032.0124 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 199.864 TO 0.199864 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 126.8014 483.0697 1684.6995 8.9269 -18.5176 -1291.0196 44.0690 0.0000 0.0000 1038.0292 0.0000 1038.0292 1038.0292 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00908298 DU 0 6.01676 DUDX -199.864 -199.864 1524.23 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 121.8192 481.8949 1683.9570 8.9010 -18.5149 -1289.8535 43.7039 0.0000 0.0000 1031.9076 0.0000 1031.9076 1031.9076 0.0000 LINE MINIMIZER BRACKET: DX 0.00105265 0.00803034 DU -0.104853 6.12162 DUDX -199.864 -0.14818 1524.23 LINE MINIMIZER REDUCING GRADIENT FROM 183.617 TO 0.183617 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 125.1684 482.4465 1684.5812 8.9229 -18.5283 -1290.2402 44.0749 0.0000 0.0000 1036.4255 0.0000 1036.4255 1036.4255 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00962129 DU 0 4.51787 DUDX -183.617 -183.617 1124.28 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 121.7675 481.7957 1684.0238 8.8842 -18.5173 -1289.9241 43.7516 0.0000 0.0000 1031.7814 0.0000 1031.7814 1031.7814 0.0000 LINE MINIMIZER BRACKET: DX 0.00135232 0.00826898 DU -0.12619 4.64406 DUDX -183.617 -0.324042 1124.28 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 121.8200 481.7635 1684.0680 8.8771 -18.5182 -1289.9626 43.7816 0.0000 0.0000 1031.8293 0.0000 1031.8293 1031.8293 0.0000 LINE MINIMIZER BRACKET: DX 0.00135232 0.000826898 DU -0.12619 0.0478925 DUDX -183.617 -0.324042 111.829 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: 750 121.7699 481.7915 1684.0281 8.8833 -18.5173 -1289.9251 43.7546 0.0000 0.0000 1031.7851 0.0000 1031.7851 1031.7851 0.0000 LINE MINIMIZER BRACKET: DX 0.00135232 8.26898e-05 DU -0.12619 0.00365513 DUDX -183.617 -0.324042 10.8882 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 121.7677 481.7952 1684.0243 8.8841 -18.5174 -1289.9235 43.7519 0.0000 0.0000 1031.7824 0.0000 1031.7824 1031.7824 0.0000 LINE MINIMIZER BRACKET: DX 0.00135232 8.26898e-06 DU -0.12619 0.000978836 DUDX -183.617 -0.324042 0.797293 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 121.7675 481.7956 1684.0239 8.8842 -18.5173 -1289.9235 43.7517 0.0000 0.0000 1031.7821 0.0000 1031.7821 1031.7821 0.0000 LINE MINIMIZER BRACKET: DX 0.00135232 8.26898e-07 DU -0.12619 0.000683249 DUDX -183.617 -0.324042 -0.213642 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 121.7675 481.7957 1684.0238 8.8842 -18.5173 -1289.9241 43.7516 0.0000 0.0000 1031.7814 0.0000 1031.7814 1031.7814 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 219.028 TO 0.219028 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 125.0954 482.9135 1683.7650 9.1536 -18.5235 -1290.6160 44.1140 0.0000 0.0000 1035.9019 0.0000 1035.9019 1035.9019 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00791594 DU 0 4.12054 DUDX -219.028 -219.028 1261.34 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 121.7578 481.7809 1683.9659 8.9064 -18.5184 -1290.0412 43.8009 0.0000 0.0000 1031.6524 0.0000 1031.6524 1031.6524 0.0000 LINE MINIMIZER BRACKET: DX 0.00117219 0.00674375 DU -0.129004 4.24954 DUDX -219.028 -0.415468 1261.34 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 121.8313 481.8008 1683.9355 8.9220 -18.5188 -1290.1041 43.8300 0.0000 0.0000 1031.6966 0.0000 1031.6966 1031.6966 0.0000 LINE MINIMIZER BRACKET: DX 0.00117219 0.000674375 DU -0.129004 0.0441943 DUDX -219.028 -0.415468 125.451 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 121.7625 481.7820 1683.9627 8.9079 -18.5184 -1290.0471 43.8038 0.0000 0.0000 1031.6534 0.0000 1031.6534 1031.6534 0.0000 LINE MINIMIZER BRACKET: DX 0.00117219 6.74375e-05 DU -0.129004 0.00104928 DUDX -219.028 -0.415468 12.1692 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 121.7582 481.7810 1683.9656 8.9066 -18.5183 -1290.0409 43.8012 0.0000 0.0000 1031.6534 0.0000 1031.6534 1031.6534 0.0000 LINE MINIMIZER BRACKET: DX 0.00117219 6.74375e-06 DU -0.129004 0.000982064 DUDX -219.028 -0.415468 0.850026 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 121.7578 481.7809 1683.9658 8.9064 -18.5184 -1290.0408 43.8009 0.0000 0.0000 1031.6528 0.0000 1031.6528 1031.6528 0.0000 LINE MINIMIZER BRACKET: DX 0.00117219 6.74375e-07 DU -0.129004 0.000426109 DUDX -219.028 -0.415468 -0.288582 PRESSURE: 760 0 0 0 0 0 0 0 0 0 GPRESSURE: 760 0 0 0 0 0 0 0 0 0 TIMING: 760 CPU: 2.83237, 0.00365247/step Wall: 2.83237, 0.00365247/step, 0.00125807 hours remaining, 112.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 760 121.7578 481.7809 1683.9659 8.9064 -18.5183 -1290.0412 43.8009 0.0000 0.0000 1031.6524 0.0000 1031.6524 1031.6524 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 235.058 TO 0.235058 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 123.8765 484.5042 1683.3776 9.1446 -18.5222 -1291.0740 44.1582 0.0000 0.0000 1035.4648 0.0000 1035.4648 1035.4648 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00727169 DU 0 3.8124 DUDX -235.058 -235.058 1285.45 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 121.5897 482.0250 1683.8588 8.9267 -18.5191 -1290.2114 43.8518 0.0000 0.0000 1031.5216 0.0000 1031.5216 1031.5216 0.0000 LINE MINIMIZER BRACKET: DX 0.0011255 0.00614619 DU -0.130818 3.94322 DUDX -235.058 -0.297709 1285.45 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 121.5747 482.1857 1683.8027 8.9403 -18.5198 -1290.3027 43.8803 0.0000 0.0000 1031.5613 0.0000 1031.5613 1031.5613 0.0000 LINE MINIMIZER BRACKET: DX 0.0011255 0.000614619 DU -0.130818 0.039673 DUDX -235.058 -0.297709 127.978 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 121.5858 482.0402 1683.8531 8.9280 -18.5191 -1290.2187 43.8546 0.0000 0.0000 1031.5239 0.0000 1031.5239 1031.5239 0.0000 LINE MINIMIZER BRACKET: DX 0.0011255 6.14619e-05 DU -0.130818 0.00236553 DUDX -235.058 -0.297709 12.5273 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 121.5893 482.0266 1683.8582 8.9268 -18.5193 -1290.2104 43.8521 0.0000 0.0000 1031.5233 0.0000 1031.5233 1031.5233 0.0000 LINE MINIMIZER BRACKET: DX 0.0011255 6.14619e-06 DU -0.130818 0.00171728 DUDX -235.058 -0.297709 0.985748 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 121.5897 482.0252 1683.8587 8.9267 -18.5191 -1290.2114 43.8518 0.0000 0.0000 1031.5217 0.0000 1031.5217 1031.5217 0.0000 LINE MINIMIZER BRACKET: DX 0.0011255 6.14619e-07 DU -0.130818 8.58424e-05 DUDX -235.058 -0.297709 -0.168034 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 121.5897 482.0250 1683.8588 8.9267 -18.5191 -1290.2114 43.8518 0.0000 0.0000 1031.5216 0.0000 1031.5216 1031.5216 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 225.048 TO 0.225048 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 125.1592 482.6349 1683.6598 9.0229 -18.5100 -1290.8098 44.2031 0.0000 0.0000 1035.3601 0.0000 1035.3601 1035.3601 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00750624 DU 0 3.8385 DUDX -225.048 -225.048 1249.16 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 121.6567 481.9395 1683.8084 8.9198 -18.5180 -1290.3126 43.9010 0.0000 0.0000 1031.3948 0.0000 1031.3948 1031.3948 0.0000 LINE MINIMIZER BRACKET: DX 0.00114694 0.0063593 DU -0.126791 3.96529 DUDX -225.048 -0.241168 1249.16 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: 770 121.7682 481.9199 1683.7834 8.9193 -18.5173 -1290.3706 43.9290 0.0000 0.0000 1031.4319 0.0000 1031.4319 1031.4319 0.0000 LINE MINIMIZER BRACKET: DX 0.00114694 0.00063593 DU -0.126791 0.0370786 DUDX -225.048 -0.241168 124.464 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 121.6655 481.9366 1683.8058 8.9196 -18.5179 -1290.3201 43.9038 0.0000 0.0000 1031.3933 0.0000 1031.3933 1031.3933 0.0000 LINE MINIMIZER BRACKET: DX 6.3593e-05 0.000572337 DU -0.00148345 0.0385621 DUDX -0.241168 12.2252 124.464 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 121.6639 481.9371 1683.8062 8.9196 -18.5181 -1290.3177 43.9033 0.0000 0.0000 1031.3944 0.0000 1031.3944 1031.3944 0.0000 LINE MINIMIZER BRACKET: DX 1.09336e-05 0.000572337 DU -0.00111715 0.0385621 DUDX 10.0847 12.2252 124.464 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 121.6655 481.9366 1683.8058 8.9196 -18.5179 -1290.3201 43.9038 0.0000 0.0000 1031.3933 0.0000 1031.3933 1031.3933 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 219.261 TO 0.219261 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 125.2453 482.8962 1683.7243 9.0527 -18.5199 -1291.7237 44.2742 0.0000 0.0000 1034.9493 0.0000 1034.9493 1034.9493 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00720691 DU 0 3.55599 DUDX -219.261 -219.261 1208.95 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 121.7385 481.9407 1683.7761 8.9246 -18.5185 -1290.5465 43.9564 0.0000 0.0000 1031.2714 0.0000 1031.2714 1031.2714 0.0000 LINE MINIMIZER BRACKET: DX 0.00110864 0.00609827 DU -0.121896 3.67789 DUDX -219.261 -0.342113 1208.95 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 121.8527 481.9652 1683.7622 8.9298 -18.5187 -1290.6691 43.9861 0.0000 0.0000 1031.3081 0.0000 1031.3081 1031.3081 0.0000 LINE MINIMIZER BRACKET: DX 0.00110864 0.000609827 DU -0.121896 0.036713 DUDX -219.261 -0.342113 120.182 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 121.7476 481.9425 1683.7746 8.9250 -18.5186 -1290.5600 43.9594 0.0000 0.0000 1031.2704 0.0000 1031.2704 1031.2704 0.0000 LINE MINIMIZER BRACKET: DX 6.09827e-05 0.000548844 DU -0.000992135 0.0377051 DUDX -0.342113 11.704 120.182 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 121.7456 481.9421 1683.7749 8.9250 -18.5185 -1290.5582 43.9588 0.0000 0.0000 1031.2696 0.0000 1031.2696 1031.2696 0.0000 LINE MINIMIZER BRACKET: DX 4.8225e-05 1.27577e-05 DU -0.00179894 0.000806804 DUDX -0.342113 9.18508 11.704 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 121.7449 481.9419 1683.7750 8.9249 -18.5185 -1290.5555 43.9585 0.0000 0.0000 1031.2712 0.0000 1031.2712 1031.2712 0.0000 LINE MINIMIZER BRACKET: DX 4.8225e-06 1.27577e-05 DU -0.00162178 0.000806804 DUDX 8.23087 9.18508 11.704 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: 780 121.7456 481.9421 1683.7749 8.9250 -18.5185 -1290.5582 43.9588 0.0000 0.0000 1031.2696 0.0000 1031.2696 1031.2696 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 237.026 TO 0.237026 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 123.4898 483.7333 1683.5869 9.1382 -18.5361 -1291.8369 44.3502 0.0000 0.0000 1033.9255 0.0000 1033.9255 1033.9255 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00670216 DU 0 2.65586 DUDX -237.026 -237.026 1030.93 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 121.6481 482.1085 1683.7208 8.9466 -18.5224 -1290.8073 44.0269 0.0000 0.0000 1031.1213 0.0000 1031.1213 1031.1213 0.0000 LINE MINIMIZER BRACKET: DX 0.00125422 0.00544794 DU -0.1483 2.80416 DUDX -237.026 -0.548511 1030.93 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 121.6665 482.2050 1683.7000 8.9587 -18.5238 -1290.9133 44.0573 0.0000 0.0000 1031.1503 0.0000 1031.1503 1031.1503 0.0000 LINE MINIMIZER BRACKET: DX 0.00125422 0.000544794 DU -0.1483 0.0290072 DUDX -237.026 -0.548511 102.263 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 121.6483 482.1175 1683.7187 8.9478 -18.5223 -1290.8172 44.0300 0.0000 0.0000 1031.1227 0.0000 1031.1227 1031.1227 0.0000 LINE MINIMIZER BRACKET: DX 0.00125422 5.44794e-05 DU -0.1483 0.00138291 DUDX -237.026 -0.548511 9.72929 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 121.6481 482.1094 1683.7206 8.9468 -18.5223 -1290.8088 44.0272 0.0000 0.0000 1031.1210 0.0000 1031.1210 1031.1210 0.0000 LINE MINIMIZER BRACKET: DX 5.44794e-06 4.90314e-05 DU -0.000336163 0.00171907 DUDX -0.548511 0.484235 9.72929 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 121.6481 482.1093 1683.7206 8.9467 -18.5223 -1290.8087 44.0272 0.0000 0.0000 1031.1210 0.0000 1031.1210 1031.1210 0.0000 LINE MINIMIZER BRACKET: DX 4.90314e-06 5.44794e-07 DU -0.000341308 5.1451e-06 DUDX -0.548511 0.382469 0.484235 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 121.6481 482.1092 1683.7207 8.9467 -18.5224 -1290.8087 44.0272 0.0000 0.0000 1031.1208 0.0000 1031.1208 1031.1208 0.0000 LINE MINIMIZER BRACKET: DX 4.41283e-06 4.90314e-07 DU -0.000478704 0.000137396 DUDX -0.548511 0.28881 0.382469 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 121.6481 482.1092 1683.7207 8.9467 -18.5224 -1290.8091 44.0272 0.0000 0.0000 1031.1204 0.0000 1031.1204 1031.1204 0.0000 LINE MINIMIZER BRACKET: DX 3.97155e-06 4.41283e-07 DU -0.000954299 0.000475595 DUDX -0.548511 0.206226 0.28881 LINE MINIMIZER REDUCING GRADIENT FROM 243.612 TO 0.243612 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 125.1556 482.1053 1683.5473 9.1293 -18.5359 -1291.5660 44.4079 0.0000 0.0000 1034.2434 0.0000 1034.2434 1034.2434 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00670245 DU 0 3.12304 DUDX -243.612 -243.612 1177.88 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: 790 121.7906 481.9481 1683.6696 8.9568 -18.5248 -1290.9477 44.0879 0.0000 0.0000 1030.9806 0.0000 1030.9806 1030.9806 0.0000 LINE MINIMIZER BRACKET: DX 0.00115056 0.00555189 DU -0.139795 3.26283 DUDX -243.612 -0.460695 1177.88 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 121.9275 481.8941 1683.6481 8.9647 -18.5262 -1291.0106 44.1178 0.0000 0.0000 1031.0155 0.0000 1031.0155 1031.0155 0.0000 LINE MINIMIZER BRACKET: DX 0.00115056 0.000555189 DU -0.139795 0.0349499 DUDX -243.612 -0.460695 116.975 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 121.8023 481.9420 1683.6674 8.9575 -18.5251 -1290.9517 44.0908 0.0000 0.0000 1030.9832 0.0000 1030.9832 1030.9832 0.0000 LINE MINIMIZER BRACKET: DX 0.00115056 5.55189e-05 DU -0.139795 0.00262456 DUDX -243.612 -0.460695 11.2804 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 121.7918 481.9475 1683.6694 8.9568 -18.5248 -1290.9456 44.0882 0.0000 0.0000 1030.9833 0.0000 1030.9833 1030.9833 0.0000 LINE MINIMIZER BRACKET: DX 0.00115056 5.55189e-06 DU -0.139795 0.00270803 DUDX -243.612 -0.460695 0.713105 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 121.7908 481.9481 1683.6696 8.9568 -18.5248 -1290.9467 44.0879 0.0000 0.0000 1030.9816 0.0000 1030.9816 1030.9816 0.0000 LINE MINIMIZER BRACKET: DX 0.00115056 5.55189e-07 DU -0.139795 0.00106186 DUDX -243.612 -0.460695 -0.343299 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 121.7906 481.9481 1683.6696 8.9568 -18.5248 -1290.9477 44.0879 0.0000 0.0000 1030.9805 0.0000 1030.9805 1030.9805 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 239.171 TO 0.239171 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 125.2711 481.1025 1683.5030 9.3020 -18.5402 -1291.0026 44.4616 0.0000 0.0000 1034.0975 0.0000 1034.0975 1034.0975 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00676518 DU 0 3.11693 DUDX -239.171 -239.171 1161.23 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 121.9138 481.6475 1683.6245 9.0026 -18.5277 -1290.9637 44.1472 0.0000 0.0000 1030.8442 0.0000 1030.8442 1030.8442 0.0000 LINE MINIMIZER BRACKET: DX 0.0011559 0.00560928 DU -0.136302 3.25324 DUDX -239.171 -0.321097 1161.23 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 122.0435 481.5248 1683.6050 9.0268 -18.5291 -1290.9705 44.1767 0.0000 0.0000 1030.8772 0.0000 1030.8772 1030.8772 0.0000 LINE MINIMIZER BRACKET: DX 0.0011559 0.000560928 DU -0.136302 0.0329978 DUDX -239.171 -0.321097 115.624 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 121.9247 481.6345 1683.6225 9.0050 -18.5282 -1290.9644 44.1502 0.0000 0.0000 1030.8443 0.0000 1030.8443 1030.8443 0.0000 LINE MINIMIZER BRACKET: DX 0.0011559 5.60928e-05 DU -0.136302 2.97815e-05 DUDX -239.171 -0.321097 11.2717 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 1 CPUs 0.00365126 s/step 0.02113 days/ns 112.734 MB memory TIMING: 800 CPU: 2.97823, 0.00364645/step Wall: 2.97823, 0.00364645/step, 0.00121548 hours remaining, 112.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 121.9158 481.6450 1683.6241 9.0031 -18.5277 -1290.9627 44.1478 0.0000 0.0000 1030.8453 0.0000 1030.8453 1030.8453 0.0000 LINE MINIMIZER BRACKET: DX 0.0011559 1.05696e-05 DU -0.136302 0.00107429 DUDX -239.171 -0.321097 1.86132 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 121.9140 481.6472 1683.6245 9.0027 -18.5277 -1290.9650 44.1473 0.0000 0.0000 1030.8429 0.0000 1030.8429 1030.8429 0.0000 LINE MINIMIZER BRACKET: DX 1.05696e-06 9.51266e-06 DU -0.0013553 0.00242959 DUDX -0.321097 -0.104754 1.86132 LINE MINIMIZER REDUCING GRADIENT FROM 268.472 TO 0.268472 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 123.2753 482.5447 1683.1660 9.4463 -18.5252 -1290.9625 44.5322 0.0000 0.0000 1033.4769 0.0000 1033.4769 1033.4769 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00597244 DU 0 2.63405 DUDX -268.472 -268.472 1152.5 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 121.7473 481.6485 1683.5144 9.0672 -18.5277 -1290.9728 44.2152 0.0000 0.0000 1030.6921 0.0000 1030.6921 1030.6921 0.0000 LINE MINIMIZER BRACKET: DX 0.00112996 0.00484247 DU -0.15083 2.78488 DUDX -268.472 -0.528233 1152.5 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 121.7365 481.6731 1683.4705 9.0977 -18.5277 -1290.9742 44.2449 0.0000 0.0000 1030.7208 0.0000 1030.7208 1030.7208 0.0000 LINE MINIMIZER BRACKET: DX 0.00112996 0.000484247 DU -0.15083 0.0287154 DUDX -268.472 -0.528233 114.401 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 121.7446 481.6503 1683.5099 9.0702 -18.5275 -1290.9731 44.2181 0.0000 0.0000 1030.6926 0.0000 1030.6926 1030.6926 0.0000 LINE MINIMIZER BRACKET: DX 0.00112996 4.84247e-05 DU -0.15083 0.000524847 DUDX -268.472 -0.528233 10.9661 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 121.7471 481.6487 1683.5139 9.0675 -18.5276 -1290.9722 44.2154 0.0000 0.0000 1030.6927 0.0000 1030.6927 1030.6927 0.0000 LINE MINIMIZER BRACKET: DX 0.00112996 4.84247e-06 DU -0.15083 0.000683331 DUDX -268.472 -0.528233 0.622383 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 121.7473 481.6485 1683.5143 9.0673 -18.5277 -1290.9721 44.2152 0.0000 0.0000 1030.6928 0.0000 1030.6928 1030.6928 0.0000 LINE MINIMIZER BRACKET: DX 0.00112996 4.84247e-07 DU -0.15083 0.000706648 DUDX -268.472 -0.528233 -0.413784 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 121.7473 481.6485 1683.5144 9.0672 -18.5277 -1290.9728 44.2152 0.0000 0.0000 1030.6921 0.0000 1030.6921 1030.6921 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 219.467 TO 0.219467 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 124.2989 481.9755 1683.4046 9.0828 -18.5115 -1290.5406 44.6048 0.0000 0.0000 1034.3144 0.0000 1034.3144 1034.3144 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00728139 DU 0 3.62236 DUDX -219.467 -219.467 1215.58 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: 810 121.6633 481.5430 1683.4787 9.0544 -18.5257 -1290.9162 44.2706 0.0000 0.0000 1030.5683 0.0000 1030.5683 1030.5683 0.0000 LINE MINIMIZER BRACKET: DX 0.00111446 0.00616693 DU -0.1238 3.74616 DUDX -219.467 0.0243172 1215.58 LINE MINIMIZER REDUCING GRADIENT FROM 216.379 TO 0.216379 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 124.0975 481.9349 1683.6537 8.8750 -18.5391 -1290.9503 44.6508 0.0000 0.0000 1033.7226 0.0000 1033.7226 1033.7226 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00734172 DU 0 3.15433 DUDX -216.379 -216.379 1076.55 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 121.6240 481.4437 1683.4884 9.0082 -18.5284 -1290.9292 44.3298 0.0000 0.0000 1030.4365 0.0000 1030.4365 1030.4365 0.0000 LINE MINIMIZER BRACKET: DX 0.00122951 0.0061122 DU -0.131778 3.28611 DUDX -216.379 -0.293044 1076.55 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 121.6714 481.4190 1683.4961 8.9877 -18.5295 -1290.9353 44.3599 0.0000 0.0000 1030.4693 0.0000 1030.4693 1030.4693 0.0000 LINE MINIMIZER BRACKET: DX 0.00122951 0.00061122 DU -0.131778 0.0327888 DUDX -216.379 -0.293044 107.163 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 121.6268 481.4405 1683.4890 9.0061 -18.5284 -1290.9289 44.3328 0.0000 0.0000 1030.4379 0.0000 1030.4379 1030.4379 0.0000 LINE MINIMIZER BRACKET: DX 0.00122951 6.1122e-05 DU -0.131778 0.00145034 DUDX -216.379 -0.293044 10.4517 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 121.6243 481.4433 1683.4884 9.0080 -18.5282 -1290.9302 44.3301 0.0000 0.0000 1030.4358 0.0000 1030.4358 1030.4358 0.0000 LINE MINIMIZER BRACKET: DX 6.1122e-06 5.50098e-05 DU -0.000724711 0.00217505 DUDX -0.293044 0.777506 10.4517 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 121.6243 481.4434 1683.4884 9.0081 -18.5283 -1290.9300 44.3301 0.0000 0.0000 1030.4359 0.0000 1030.4359 1030.4359 0.0000 LINE MINIMIZER BRACKET: DX 6.1122e-07 5.50098e-05 DU -0.000176428 0.00217505 DUDX 0.670587 0.777506 10.4517 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 121.6243 481.4433 1683.4884 9.0080 -18.5282 -1290.9302 44.3301 0.0000 0.0000 1030.4358 0.0000 1030.4358 1030.4358 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 237.23 TO 0.23723 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 124.3960 481.3455 1683.4711 9.1338 -18.5473 -1290.9801 44.6905 0.0000 0.0000 1033.5096 0.0000 1033.5096 1033.5096 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00663613 DU 0 3.07379 DUDX -237.23 -237.23 1164.41 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 121.6542 481.2639 1683.4645 9.0123 -18.5319 -1290.9481 44.3867 0.0000 0.0000 1030.3016 0.0000 1030.3016 1030.3016 0.0000 LINE MINIMIZER BRACKET: DX 0.00112382 0.00551231 DU -0.134177 3.20797 DUDX -237.23 -0.529038 1164.41 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: 820 121.7343 481.2001 1683.4559 9.0169 -18.5340 -1290.9534 44.4151 0.0000 0.0000 1030.3349 0.0000 1030.3349 1030.3349 0.0000 LINE MINIMIZER BRACKET: DX 0.00112382 0.000551231 DU -0.134177 0.033307 DUDX -237.23 -0.529038 115.638 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 121.6603 481.2568 1683.4636 9.0127 -18.5321 -1290.9446 44.3895 0.0000 0.0000 1030.3062 0.0000 1030.3062 1030.3062 0.0000 LINE MINIMIZER BRACKET: DX 0.00112382 5.51231e-05 DU -0.134177 0.00461593 DUDX -237.23 -0.529038 11.0795 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 121.6548 481.2632 1683.4644 9.0123 -18.5319 -1290.9485 44.3870 0.0000 0.0000 1030.3013 0.0000 1030.3013 1030.3013 0.0000 LINE MINIMIZER BRACKET: DX 5.51231e-06 4.96108e-05 DU -0.000237945 0.00485387 DUDX -0.529038 0.630803 11.0795 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 121.6548 481.2632 1683.4644 9.0123 -18.5319 -1290.9481 44.3869 0.0000 0.0000 1030.3018 0.0000 1030.3018 1030.3018 0.0000 LINE MINIMIZER BRACKET: DX 5.51231e-07 4.96108e-05 DU -0.000418682 0.00485387 DUDX 0.514693 0.630803 11.0795 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 121.6548 481.2632 1683.4644 9.0123 -18.5319 -1290.9485 44.3870 0.0000 0.0000 1030.3013 0.0000 1030.3013 1030.3013 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 215.557 TO 0.215557 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 124.7816 481.5761 1683.2787 9.2382 -18.5514 -1291.4498 44.7120 0.0000 0.0000 1033.5853 0.0000 1033.5853 1033.5853 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00723683 DU 0 3.28399 DUDX -215.557 -215.557 1124.28 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 121.7013 481.1594 1683.4180 9.0344 -18.5353 -1291.0361 44.4351 0.0000 0.0000 1030.1768 0.0000 1030.1768 1030.1768 0.0000 LINE MINIMIZER BRACKET: DX 0.00116528 0.00607155 DU -0.124572 3.40856 DUDX -215.557 -0.234173 1124.28 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 121.7951 481.1287 1683.3963 9.0481 -18.5372 -1291.0801 44.4608 0.0000 0.0000 1030.2118 0.0000 1030.2118 1030.2118 0.0000 LINE MINIMIZER BRACKET: DX 0.00116528 0.000607155 DU -0.124572 0.0349748 DUDX -215.557 -0.234173 111.994 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 121.7085 481.1556 1683.4157 9.0357 -18.5357 -1291.0400 44.4377 0.0000 0.0000 1030.1776 0.0000 1030.1776 1030.1776 0.0000 LINE MINIMIZER BRACKET: DX 0.00116528 6.07155e-05 DU -0.124572 0.000795939 DUDX -215.557 -0.234173 10.9898 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 121.7020 481.1590 1683.4177 9.0345 -18.5351 -1291.0363 44.4354 0.0000 0.0000 1030.1773 0.0000 1030.1773 1030.1773 0.0000 LINE MINIMIZER BRACKET: DX 0.00116528 6.07155e-06 DU -0.124572 0.000528816 DUDX -215.557 -0.234173 0.889248 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: 830 121.7014 481.1594 1683.4180 9.0344 -18.5353 -1291.0366 44.4351 0.0000 0.0000 1030.1763 0.0000 1030.1763 1030.1763 0.0000 LINE MINIMIZER BRACKET: DX 6.07155e-07 5.4644e-06 DU -0.000432677 0.000961493 DUDX -0.234173 -0.123455 0.889248 LINE MINIMIZER REDUCING GRADIENT FROM 236.319 TO 0.236319 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 124.8614 481.9578 1682.8977 9.1352 -18.5492 -1291.9487 44.7303 0.0000 0.0000 1033.0846 0.0000 1033.0846 1033.0846 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00654826 DU 0 2.90822 DUDX -236.319 -236.319 1125.97 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 121.8196 481.1381 1683.3079 9.0361 -18.5384 -1291.2018 44.4819 0.0000 0.0000 1030.0435 0.0000 1030.0435 1030.0435 0.0000 LINE MINIMIZER BRACKET: DX 0.00113712 0.00541115 DU -0.132852 3.04107 DUDX -236.319 -0.353885 1125.97 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 121.9393 481.1516 1683.2584 9.0393 -18.5396 -1291.2810 44.5048 0.0000 0.0000 1030.0729 0.0000 1030.0729 1030.0729 0.0000 LINE MINIMIZER BRACKET: DX 0.00113712 0.000541115 DU -0.132852 0.0293819 DUDX -236.319 -0.353885 111.997 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 121.8297 481.1388 1683.3029 9.0364 -18.5385 -1291.2111 44.4842 0.0000 0.0000 1030.0425 0.0000 1030.0425 1030.0425 0.0000 LINE MINIMIZER BRACKET: DX 5.41115e-05 0.000487003 DU -0.00102615 0.0304081 DUDX -0.353885 10.8834 111.997 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 121.8279 481.1387 1683.3038 9.0363 -18.5383 -1291.2076 44.4838 0.0000 0.0000 1030.0446 0.0000 1030.0446 1030.0446 0.0000 LINE MINIMIZER BRACKET: DX 9.86557e-06 0.000487003 DU -0.00211447 0.0304081 DUDX 8.83327 10.8834 111.997 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 121.8297 481.1388 1683.3029 9.0364 -18.5385 -1291.2110 44.4842 0.0000 0.0000 1030.0425 0.0000 1030.0425 1030.0425 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 229.068 TO 0.229068 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 123.9239 482.7907 1682.6222 9.2148 -18.5500 -1291.7549 44.7504 0.0000 0.0000 1032.9971 0.0000 1032.9971 1032.9971 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00637713 DU 0 2.95464 DUDX -229.068 -229.068 1157.26 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 121.7749 481.2514 1683.1710 9.0507 -18.5410 -1291.3094 44.5240 0.0000 0.0000 1029.9217 0.0000 1029.9217 1029.9217 0.0000 LINE MINIMIZER BRACKET: DX 0.0010549 0.00532224 DU -0.120823 3.07546 DUDX -229.068 -0.423155 1157.26 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 121.8076 481.3324 1683.1074 9.0601 -18.5417 -1291.3578 44.5447 0.0000 0.0000 1029.9527 0.0000 1029.9527 1029.9527 0.0000 LINE MINIMIZER BRACKET: DX 0.0010549 0.000532224 DU -0.120823 0.0310961 DUDX -229.068 -0.423155 115.001 PRESSURE: 840 0 0 0 0 0 0 0 0 0 GPRESSURE: 840 0 0 0 0 0 0 0 0 0 TIMING: 840 CPU: 3.12544, 0.00368025/step Wall: 3.12544, 0.00368025/step, 0.00118586 hours remaining, 112.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 840 121.7764 481.2588 1683.1646 9.0515 -18.5409 -1291.3144 44.5261 0.0000 0.0000 1029.9221 0.0000 1029.9221 1029.9221 0.0000 LINE MINIMIZER BRACKET: DX 0.0010549 5.32224e-05 DU -0.120823 0.000425932 DUDX -229.068 -0.423155 11.1229 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 121.7751 481.2521 1683.1704 9.0507 -18.5409 -1291.3095 44.5242 0.0000 0.0000 1029.9222 0.0000 1029.9222 1029.9222 0.0000 LINE MINIMIZER BRACKET: DX 0.0010549 5.32224e-06 DU -0.120823 0.000577167 DUDX -229.068 -0.423155 0.736189 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 121.7750 481.2515 1683.1710 9.0507 -18.5409 -1291.3101 44.5240 0.0000 0.0000 1029.9210 0.0000 1029.9210 1029.9210 0.0000 LINE MINIMIZER BRACKET: DX 5.32224e-07 4.79001e-06 DU -0.000613087 0.00119025 DUDX -0.423155 -0.30686 0.736189 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 121.7750 481.2516 1683.1709 9.0507 -18.5409 -1291.3102 44.5240 0.0000 0.0000 1029.9210 0.0000 1029.9210 1029.9210 0.0000 LINE MINIMIZER BRACKET: DX 4.79001e-07 4.31101e-06 DU -6.47609e-05 0.00125502 DUDX -0.30686 -0.201453 0.736189 LINE MINIMIZER REDUCING GRADIENT FROM 169.259 TO 0.169259 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 124.3653 483.0846 1682.8619 9.4170 -18.5678 -1291.6936 44.7429 0.0000 0.0000 1034.2103 0.0000 1034.2103 1034.2103 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00897624 DU 0 4.28935 DUDX -169.259 -169.259 1123.99 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 121.6579 481.3350 1683.1128 9.0788 -18.5449 -1291.3665 44.5492 0.0000 0.0000 1029.8224 0.0000 1029.8224 1029.8224 0.0000 LINE MINIMIZER BRACKET: DX 0.00117391 0.00780232 DU -0.0985915 4.38794 DUDX -169.259 -0.0141988 1123.99 LINE MINIMIZER REDUCING GRADIENT FROM 181.036 TO 0.181036 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 125.3423 482.6652 1682.8337 9.3610 -18.5667 -1291.8686 44.7423 0.0000 0.0000 1034.5093 0.0000 1034.5093 1034.5093 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00836101 DU 0 4.6869 DUDX -181.036 -181.036 1303.99 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 121.6503 481.3399 1683.0600 9.0933 -18.5476 -1291.4349 44.5694 0.0000 0.0000 1029.7302 0.0000 1029.7302 1029.7302 0.0000 LINE MINIMIZER BRACKET: DX 0.00102052 0.00734049 DU -0.0921659 4.77907 DUDX -181.036 -0.0910597 1303.99 LINE MINIMIZER REDUCING GRADIENT FROM 149.857 TO 0.149857 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 124.5208 482.8028 1682.5283 9.1297 -18.5682 -1291.4418 44.7488 0.0000 0.0000 1033.7202 0.0000 1033.7202 1033.7202 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0101062 DU 0 3.99 DUDX -149.857 -149.857 940.287 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 121.6027 481.3742 1682.9701 9.0839 -18.5509 -1291.4441 44.5902 0.0000 0.0000 1029.6260 0.0000 1029.6260 1029.6260 0.0000 LINE MINIMIZER BRACKET: DX 0.0013903 0.00871594 DU -0.104179 4.09418 DUDX -149.857 -0.0683018 940.287 LINE MINIMIZER REDUCING GRADIENT FROM 196.588 TO 0.196588 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: 850 124.0120 483.8071 1682.0477 9.3224 -18.5766 -1292.1612 44.7454 0.0000 0.0000 1033.1968 0.0000 1033.1968 1033.1968 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00770247 DU 0 3.57073 DUDX -196.588 -196.588 1126.09 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 121.5261 481.5770 1682.8146 9.1027 -18.5554 -1291.5591 44.6092 0.0000 0.0000 1029.5151 0.0000 1029.5151 1029.5151 0.0000 LINE MINIMIZER BRACKET: DX 0.00114684 0.00655564 DU -0.11091 3.68164 DUDX -196.588 -0.422143 1126.09 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 121.5506 481.7179 1682.7285 9.1161 -18.5574 -1291.6267 44.6207 0.0000 0.0000 1029.5497 0.0000 1029.5497 1029.5497 0.0000 LINE MINIMIZER BRACKET: DX 0.00114684 0.000655564 DU -0.11091 0.0345276 DUDX -196.588 -0.422143 111.8 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 121.5263 481.5903 1682.8059 9.1040 -18.5554 -1291.5663 44.6103 0.0000 0.0000 1029.5151 0.0000 1029.5151 1029.5151 0.0000 LINE MINIMIZER BRACKET: DX 6.55564e-05 0.000590007 DU -6.63463e-05 0.034594 DUDX -0.422143 10.8008 111.8 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 121.5261 481.5842 1682.8098 9.1034 -18.5552 -1291.5647 44.6098 0.0000 0.0000 1029.5134 0.0000 1029.5134 1029.5134 0.0000 LINE MINIMIZER BRACKET: DX 3.55864e-05 2.997e-05 DU -0.00169947 0.00163312 DUDX -0.422143 5.67121 10.8008 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 121.5261 481.5835 1682.8103 9.1034 -18.5553 -1291.5631 44.6097 0.0000 0.0000 1029.5146 0.0000 1029.5146 1029.5146 0.0000 LINE MINIMIZER BRACKET: DX 3.55864e-06 2.997e-05 DU -0.00120922 0.00163312 DUDX 5.06243 5.67121 10.8008 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 121.5261 481.5842 1682.8098 9.1034 -18.5552 -1291.5647 44.6098 0.0000 0.0000 1029.5134 0.0000 1029.5134 1029.5134 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 202.153 TO 0.202153 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 124.3450 482.3915 1682.1118 9.4974 -18.5693 -1291.6311 44.7219 0.0000 0.0000 1032.8673 0.0000 1032.8673 1032.8673 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00725858 DU 0 3.35391 DUDX -202.153 -202.153 1127.12 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 121.5460 481.5449 1682.6855 9.1451 -18.5580 -1291.5835 44.6226 0.0000 0.0000 1029.4026 0.0000 1029.4026 1029.4026 0.0000 LINE MINIMIZER BRACKET: DX 0.00110457 0.00615401 DU -0.110869 3.46478 DUDX -202.153 0.00856059 1127.12 LINE MINIMIZER REDUCING GRADIENT FROM 165.006 TO 0.165006 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 125.3248 482.8861 1682.5271 9.3659 -18.5880 -1291.6679 44.6994 0.0000 0.0000 1034.5475 0.0000 1034.5475 1034.5475 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00913249 DU 0 5.14495 DUDX -165.006 -165.006 1292.47 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: 860 121.5089 481.5319 1682.6538 9.1584 -18.5618 -1291.6034 44.6278 0.0000 0.0000 1029.3157 0.0000 1029.3157 1029.3157 0.0000 LINE MINIMIZER BRACKET: DX 0.00103444 0.00809806 DU -0.0868914 5.23184 DUDX -165.006 -0.155123 1292.47 LINE MINIMIZER REDUCING GRADIENT FROM 153.661 TO 0.153661 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 125.1683 483.2976 1682.4308 9.3260 -18.6087 -1291.7452 44.6895 0.0000 0.0000 1034.5584 0.0000 1034.5584 1034.5584 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00981152 DU 0 5.24269 DUDX -153.661 -153.661 1223.89 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 121.4935 481.5411 1682.6080 9.1537 -18.5675 -1291.6265 44.6311 0.0000 0.0000 1029.2335 0.0000 1029.2335 1029.2335 0.0000 LINE MINIMIZER BRACKET: DX 0.00109567 0.00871585 DU -0.0821877 5.32487 DUDX -153.661 -0.377701 1223.89 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 121.5572 481.5823 1682.5753 9.1542 -18.5719 -1291.6433 44.6344 0.0000 0.0000 1029.2880 0.0000 1029.2880 1029.2880 0.0000 LINE MINIMIZER BRACKET: DX 0.00109567 0.000871585 DU -0.0821877 0.0545547 DUDX -153.661 -0.377701 121.637 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 121.4968 481.5439 1682.6046 9.1536 -18.5679 -1291.6309 44.6314 0.0000 0.0000 1029.2315 0.0000 1029.2315 1029.2315 0.0000 LINE MINIMIZER BRACKET: DX 8.71585e-05 0.000784427 DU -0.0019907 0.0565455 DUDX -0.377701 11.8238 121.637 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 121.4962 481.5434 1682.6052 9.1536 -18.5677 -1291.6290 44.6314 0.0000 0.0000 1029.2331 0.0000 1029.2331 1029.2331 0.0000 LINE MINIMIZER BRACKET: DX 1.48648e-05 0.000784427 DU -0.00164376 0.0565455 DUDX 9.74308 11.8238 121.637 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 121.4968 481.5439 1682.6046 9.1536 -18.5679 -1291.6309 44.6314 0.0000 0.0000 1029.2315 0.0000 1029.2315 1029.2315 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 141.264 TO 0.141264 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 124.1374 482.1828 1682.2151 9.2011 -18.6153 -1289.9820 44.6657 0.0000 0.0000 1033.8047 0.0000 1033.8047 1033.8047 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00987419 DU 0 4.57319 DUDX -141.264 -141.264 1068.74 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 121.3980 481.4560 1682.5429 9.1440 -18.5737 -1291.4468 44.6317 0.0000 0.0000 1029.1520 0.0000 1029.1520 1029.1520 0.0000 LINE MINIMIZER BRACKET: DX 0.00115391 0.00872028 DU -0.0794464 4.65264 DUDX -141.264 -0.0957862 1068.74 LINE MINIMIZER REDUCING GRADIENT FROM 140.482 TO 0.140482 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 126.0757 480.2956 1682.1019 9.4804 -18.6201 -1289.2565 44.6386 0.0000 0.0000 1034.7156 0.0000 1034.7156 1034.7156 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0108244 DU 0 5.56356 DUDX -140.482 -140.482 1170.28 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: 870 121.4405 481.1674 1682.4765 9.1588 -18.5793 -1291.2209 44.6286 0.0000 0.0000 1029.0715 0.0000 1029.0715 1029.0715 0.0000 LINE MINIMIZER BRACKET: DX 0.00116173 0.00966262 DU -0.0804961 5.64405 DUDX -140.482 -0.177926 1170.28 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 121.5601 480.9574 1682.4246 9.1749 -18.5836 -1291.0339 44.6268 0.0000 0.0000 1029.1262 0.0000 1029.1262 1029.1262 0.0000 LINE MINIMIZER BRACKET: DX 0.00116173 0.000966262 DU -0.0804961 0.0546878 DUDX -140.482 -0.177926 116.565 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 121.4491 481.1452 1682.4711 9.1602 -18.5799 -1291.2035 44.6284 0.0000 0.0000 1029.0706 0.0000 1029.0706 1029.0706 0.0000 LINE MINIMIZER BRACKET: DX 9.66262e-05 0.000869636 DU -0.000987491 0.0556753 DUDX -0.177926 11.494 116.565 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 121.4467 481.1510 1682.4725 9.1598 -18.5796 -1291.2073 44.6285 0.0000 0.0000 1029.0717 0.0000 1029.0717 1029.0717 0.0000 LINE MINIMIZER BRACKET: DX 2.55742e-05 0.000869636 DU -0.00115368 0.0556753 DUDX 8.40459 11.494 116.565 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 121.4491 481.1452 1682.4711 9.1602 -18.5799 -1291.2035 44.6284 0.0000 0.0000 1029.0706 0.0000 1029.0706 1029.0706 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 148.286 TO 0.148286 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 125.3607 480.8180 1681.7707 9.5530 -18.6258 -1289.5060 44.6455 0.0000 0.0000 1034.0162 0.0000 1034.0162 1034.0162 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00944053 DU 0 4.94561 DUDX -148.286 -148.286 1198.92 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 121.4569 480.9566 1682.3778 9.1870 -18.5850 -1291.0250 44.6263 0.0000 0.0000 1028.9946 0.0000 1028.9946 1028.9946 0.0000 LINE MINIMIZER BRACKET: DX 0.00104135 0.00839918 DU -0.0759138 5.02152 DUDX -148.286 -0.304053 1198.92 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 121.5395 480.8321 1682.3054 9.2116 -18.5896 -1290.8808 44.6253 0.0000 0.0000 1029.0436 0.0000 1029.0436 1029.0436 0.0000 LINE MINIMIZER BRACKET: DX 0.00104135 0.000839918 DU -0.0759138 0.0489446 DUDX -148.286 -0.304053 119.123 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 121.4621 480.9431 1682.3705 9.1894 -18.5859 -1291.0113 44.6262 0.0000 0.0000 1028.9940 0.0000 1028.9940 1028.9940 0.0000 LINE MINIMIZER BRACKET: DX 8.39918e-05 0.000755926 DU -0.00063973 0.0495843 DUDX -0.304053 11.64 119.123 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 121.4604 480.9471 1682.3727 9.1887 -18.5855 -1291.0140 44.6262 0.0000 0.0000 1028.9957 0.0000 1028.9957 1028.9957 0.0000 LINE MINIMIZER BRACKET: DX 2.53852e-05 0.000755926 DU -0.00169703 0.0495843 DUDX 8.02809 11.64 119.123 PRESSURE: 880 0 0 0 0 0 0 0 0 0 GPRESSURE: 880 0 0 0 0 0 0 0 0 0 TIMING: 880 CPU: 3.27234, 0.00367255/step Wall: 3.27234, 0.00367255/step, 0.00114257 hours remaining, 112.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 880 121.4621 480.9431 1682.3705 9.1894 -18.5859 -1291.0113 44.6262 0.0000 0.0000 1028.9940 0.0000 1028.9940 1028.9940 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 154.42 TO 0.15442 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 123.8429 480.5025 1682.1896 9.3299 -18.6460 -1288.6307 44.6683 0.0000 0.0000 1033.2565 0.0000 1033.2565 1033.2565 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00916647 DU 0 4.26247 DUDX -154.42 -154.42 1085.64 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 121.3531 480.7196 1682.3310 9.1933 -18.5935 -1290.7243 44.6269 0.0000 0.0000 1028.9060 0.0000 1028.9060 1028.9060 0.0000 LINE MINIMIZER BRACKET: DX 0.00114258 0.00802389 DU -0.0879851 4.35045 DUDX -154.42 -0.165492 1085.64 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 121.3456 480.5914 1682.3060 9.1984 -18.5990 -1290.5223 44.6281 0.0000 0.0000 1028.9482 0.0000 1028.9482 1028.9482 0.0000 LINE MINIMIZER BRACKET: DX 0.00114258 0.000802389 DU -0.0879851 0.0422197 DUDX -154.42 -0.165492 108.166 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 121.3498 480.7057 1682.3284 9.1937 -18.5941 -1290.7038 44.6270 0.0000 0.0000 1028.9066 0.0000 1028.9066 1028.9066 0.0000 LINE MINIMIZER BRACKET: DX 0.00114258 8.02389e-05 DU -0.0879851 0.00061032 DUDX -154.42 -0.165492 10.6636 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 121.3527 480.7182 1682.3307 9.1933 -18.5936 -1290.7245 44.6269 0.0000 0.0000 1028.9038 0.0000 1028.9038 1028.9038 0.0000 LINE MINIMIZER BRACKET: DX 8.02389e-06 7.2215e-05 DU -0.00221919 0.00282951 DUDX -0.165492 0.918743 10.6636 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 121.3528 480.7184 1682.3307 9.1933 -18.5937 -1290.7248 44.6269 0.0000 0.0000 1028.9037 0.0000 1028.9037 1028.9037 0.0000 LINE MINIMIZER BRACKET: DX 7.2215e-06 8.02389e-07 DU -0.00236664 0.000147449 DUDX -0.165492 0.810124 0.918743 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 121.3528 480.7185 1682.3308 9.1933 -18.5937 -1290.7250 44.6269 0.0000 0.0000 1028.9036 0.0000 1028.9036 1028.9036 0.0000 LINE MINIMIZER BRACKET: DX 6.49935e-06 7.2215e-07 DU -0.00239292 2.62797e-05 DUDX -0.165492 0.710899 0.810124 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 121.3528 480.7186 1682.3308 9.1933 -18.5936 -1290.7250 44.6269 0.0000 0.0000 1028.9038 0.0000 1028.9038 1028.9038 0.0000 LINE MINIMIZER BRACKET: DX 6.49935e-07 7.2215e-07 DU -0.000184186 2.62797e-05 DUDX 0.624262 0.710899 0.810124 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 121.3528 480.7185 1682.3308 9.1933 -18.5937 -1290.7250 44.6269 0.0000 0.0000 1028.9036 0.0000 1028.9036 1028.9036 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 147.204 TO 0.147204 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: 890 125.0378 481.1891 1682.3922 9.1587 -18.6555 -1289.6485 44.6837 0.0000 0.0000 1034.1575 0.0000 1034.1575 1034.1575 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0101977 DU 0 5.25384 DUDX -147.204 -147.204 1179.49 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 121.3124 480.6034 1682.3194 9.1714 -18.6010 -1290.6110 44.6291 0.0000 0.0000 1028.8237 0.0000 1028.8237 1028.8237 0.0000 LINE MINIMIZER BRACKET: DX 0.0011331 0.00906458 DU -0.0799345 5.33378 DUDX -147.204 -0.352308 1179.49 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 121.3609 480.5415 1682.3135 9.1571 -18.6069 -1290.5216 44.6316 0.0000 0.0000 1028.8760 0.0000 1028.8760 1028.8760 0.0000 LINE MINIMIZER BRACKET: DX 0.0011331 0.000906458 DU -0.0799345 0.052334 DUDX -147.204 -0.352308 117.185 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 121.3140 480.5960 1682.3187 9.1699 -18.6016 -1290.6031 44.6293 0.0000 0.0000 1028.8232 0.0000 1028.8232 1028.8232 0.0000 LINE MINIMIZER BRACKET: DX 9.06458e-05 0.000815812 DU -0.00044893 0.052783 DUDX -0.352308 11.3993 117.185 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 121.3134 480.5986 1682.3189 9.1704 -18.6012 -1290.6089 44.6292 0.0000 0.0000 1028.8204 0.0000 1028.8204 1028.8204 0.0000 LINE MINIMIZER BRACKET: DX 5.905e-05 3.15957e-05 DU -0.00328814 0.00283921 DUDX -0.352308 7.30358 11.3993 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 121.3132 480.5991 1682.3190 9.1705 -18.6013 -1290.6079 44.6292 0.0000 0.0000 1028.8219 0.0000 1028.8219 1028.8219 0.0000 LINE MINIMIZER BRACKET: DX 5.905e-06 3.15957e-05 DU -0.00148218 0.00283921 DUDX 6.5355 7.30358 11.3993 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 121.3134 480.5986 1682.3189 9.1704 -18.6012 -1290.6089 44.6292 0.0000 0.0000 1028.8204 0.0000 1028.8204 1028.8204 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 149.882 TO 0.149882 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 124.3278 480.8297 1682.1894 9.3120 -18.6424 -1289.8400 44.6964 0.0000 0.0000 1032.8730 0.0000 1032.8730 1032.8730 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00923342 DU 0 4.05261 DUDX -149.882 -149.882 1029.49 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 121.2978 480.4717 1682.2857 9.1703 -18.6071 -1290.5169 44.6333 0.0000 0.0000 1028.7348 0.0000 1028.7348 1028.7348 0.0000 LINE MINIMIZER BRACKET: DX 0.00117523 0.00805819 DU -0.085617 4.13823 DUDX -149.882 -0.263564 1029.49 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 121.3544 480.4110 1682.2656 9.1733 -18.6112 -1290.4540 44.6369 0.0000 0.0000 1028.7760 0.0000 1028.7760 1028.7760 0.0000 LINE MINIMIZER BRACKET: DX 0.00117523 0.000805819 DU -0.085617 0.0412237 DUDX -149.882 -0.263564 102.35 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 1 CPUs 0.00367042 s/step 0.0212409 days/ns 112.734 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 121.3010 480.4646 1682.2836 9.1705 -18.6075 -1290.5115 44.6337 0.0000 0.0000 1028.7344 0.0000 1028.7344 1028.7344 0.0000 LINE MINIMIZER BRACKET: DX 8.05819e-05 0.000725237 DU -0.000412035 0.0416357 DUDX -0.263564 9.99265 102.35 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 121.2999 480.4669 1682.2842 9.1704 -18.6075 -1290.5137 44.6336 0.0000 0.0000 1028.7339 0.0000 1028.7339 1028.7339 0.0000 LINE MINIMIZER BRACKET: DX 5.39292e-05 2.66527e-05 DU -0.000921434 0.000509399 DUDX -0.263564 6.6003 9.99265 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 121.2996 480.4676 1682.2844 9.1704 -18.6074 -1290.5143 44.6335 0.0000 0.0000 1028.7339 0.0000 1028.7339 1028.7339 0.0000 LINE MINIMIZER BRACKET: DX 4.64154e-05 7.51381e-06 DU -0.000925852 4.41812e-06 DUDX -0.263564 5.64279 6.6003 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 121.2994 480.4680 1682.2846 9.1704 -18.6075 -1290.5134 44.6335 0.0000 0.0000 1028.7350 0.0000 1028.7350 1028.7350 0.0000 LINE MINIMIZER BRACKET: DX 5.11749e-06 7.51381e-06 DU -0.00117883 4.41812e-06 DUDX 4.99346 5.64279 6.6003 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 121.2996 480.4676 1682.2844 9.1704 -18.6074 -1290.5143 44.6335 0.0000 0.0000 1028.7339 0.0000 1028.7339 1028.7339 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 158.257 TO 0.158257 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 124.1517 481.4924 1681.7527 9.3823 -18.6398 -1290.3259 44.7262 0.0000 0.0000 1032.5397 0.0000 1032.5397 1032.5397 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00856193 DU 0 3.80578 DUDX -158.257 -158.257 1052.61 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 121.2738 480.4533 1682.2001 9.1853 -18.6119 -1290.4956 44.6415 0.0000 0.0000 1028.6463 0.0000 1028.6463 1028.6463 0.0000 LINE MINIMIZER BRACKET: DX 0.00112399 0.00743794 DU -0.0876143 3.89339 DUDX -158.257 -0.8614 1052.61 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 121.3229 480.4685 1682.1466 9.1972 -18.6152 -1290.4840 44.6474 0.0000 0.0000 1028.6833 0.0000 1028.6833 1028.6833 0.0000 LINE MINIMIZER BRACKET: DX 0.00112399 0.000743794 DU -0.0876143 0.0370023 DUDX -158.257 -0.8614 103.506 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 121.2763 480.4539 1682.1946 9.1864 -18.6126 -1290.4955 44.6420 0.0000 0.0000 1028.6452 0.0000 1028.6452 1028.6452 0.0000 LINE MINIMIZER BRACKET: DX 7.43794e-05 0.000669415 DU -0.00111982 0.0381221 DUDX -0.8614 9.56755 103.506 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 121.2758 480.4538 1682.1957 9.1862 -18.6124 -1290.4966 44.6419 0.0000 0.0000 1028.6443 0.0000 1028.6443 1028.6443 0.0000 LINE MINIMIZER BRACKET: DX 5.99289e-05 1.44505e-05 DU -0.00197119 0.000851375 DUDX -0.8614 7.54205 9.56755 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: 910 121.2756 480.4537 1682.1961 9.1861 -18.6126 -1290.4953 44.6419 0.0000 0.0000 1028.6455 0.0000 1028.6455 1028.6455 0.0000 LINE MINIMIZER BRACKET: DX 5.99289e-06 1.44505e-05 DU -0.00123492 0.000851375 DUDX 6.70065 7.54205 9.56755 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 121.2758 480.4538 1682.1957 9.1862 -18.6124 -1290.4966 44.6419 0.0000 0.0000 1028.6443 0.0000 1028.6443 1028.6443 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 184.758 TO 0.184758 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 195.9704 496.3483 1681.9274 9.5035 -18.5694 -1290.7511 44.7720 0.0000 0.0000 1119.2011 0.0000 1119.2011 1119.2011 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0206129 DU 0 90.5568 DUDX -184.758 -184.758 8937.41 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 121.9323 480.5098 1682.1240 9.1525 -18.6082 -1290.5549 44.6518 0.0000 0.0000 1029.2074 0.0000 1029.2074 1029.2074 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206129 DU 0 0.563107 DUDX -184.758 -184.758 731.61 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 121.2853 480.4384 1682.1804 9.1782 -18.6114 -1290.5090 44.6439 0.0000 0.0000 1028.6058 0.0000 1028.6058 1028.6058 0.0000 LINE MINIMIZER BRACKET: DX 0.000415818 0.00164547 DU -0.0384905 0.601597 DUDX -184.758 -1.2182 731.61 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 121.3062 480.4361 1682.1745 9.1752 -18.6108 -1290.5113 44.6446 0.0000 0.0000 1028.6145 0.0000 1028.6145 1028.6145 0.0000 LINE MINIMIZER BRACKET: DX 0.000415818 0.000164547 DU -0.0384905 0.00870084 DUDX -184.758 -1.2182 72.0915 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 121.2870 480.4381 1682.1798 9.1779 -18.6113 -1290.5083 44.6439 0.0000 0.0000 1028.6072 0.0000 1028.6072 1028.6072 0.0000 LINE MINIMIZER BRACKET: DX 0.000415818 1.64547e-05 DU -0.0384905 0.0013711 DUDX -184.758 -1.2182 6.11241 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 121.2855 480.4384 1682.1804 9.1782 -18.6113 -1290.5087 44.6439 0.0000 0.0000 1028.6063 0.0000 1028.6063 1028.6063 0.0000 LINE MINIMIZER BRACKET: DX 0.000415818 1.64547e-06 DU -0.0384905 0.000501714 DUDX -184.758 -1.2182 -0.48757 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 121.2853 480.4384 1682.1804 9.1782 -18.6114 -1290.5090 44.6439 0.0000 0.0000 1028.6058 0.0000 1028.6058 1028.6058 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 44.7889 TO 0.0447889 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 288.2468 602.6770 1691.0431 27.2830 -18.4150 -1291.6195 45.9420 0.0000 0.0000 1345.1574 0.0000 1345.1574 1345.1574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.129229 DU 0 316.552 DUDX -44.7889 -44.7889 4931.71 PRESSURE: 920 0 0 0 0 0 0 0 0 0 GPRESSURE: 920 0 0 0 0 0 0 0 0 0 TIMING: 920 CPU: 3.41808, 0.0036434/step Wall: 3.41808, 0.0036434/step, 0.00109302 hours remaining, 112.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 920 122.4542 482.5435 1681.8816 9.3084 -18.5920 -1291.0757 44.7202 0.0000 0.0000 1031.2400 0.0000 1031.2400 1031.2400 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0129229 DU 0 2.63415 DUDX -44.7889 -44.7889 453.383 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 121.2471 480.5483 1682.1387 9.1741 -18.6097 -1290.5684 44.6510 0.0000 0.0000 1028.5810 0.0000 1028.5810 1028.5810 0.0000 LINE MINIMIZER BRACKET: DX 0.00129229 0.0116306 DU -0.0248504 2.659 DUDX -44.7889 4.14802 453.383 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 121.2494 480.5363 1682.1428 9.1743 -18.6097 -1290.5618 44.6503 0.0000 0.0000 1028.5815 0.0000 1028.5815 1028.5815 0.0000 LINE MINIMIZER BRACKET: DX 0.000129229 0.0116306 DU -0.000555622 2.659 DUDX -0.843745 4.14802 453.383 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 121.2476 480.5453 1682.1397 9.1741 -18.6097 -1290.5666 44.6508 0.0000 0.0000 1028.5812 0.0000 1028.5812 1028.5812 0.0000 LINE MINIMIZER BRACKET: DX 3.17279e-05 0.0116306 DU -0.000232527 2.659 DUDX 2.92293 4.14802 453.383 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 121.2471 480.5483 1682.1387 9.1741 -18.6097 -1290.5684 44.6510 0.0000 0.0000 1028.5810 0.0000 1028.5810 1028.5810 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 44.3488 TO 0.0443488 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 178.7819 538.3211 1682.9844 14.1180 -18.4316 -1296.3824 45.6546 0.0000 0.0000 1145.0459 0.0000 1145.0459 1145.0459 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0767815 DU 0 116.465 DUDX -44.3488 -44.3488 3072.25 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 121.4755 482.0671 1681.8564 9.3423 -18.5923 -1291.4331 44.7239 0.0000 0.0000 1029.4398 0.0000 1029.4398 1029.4398 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00767815 DU 0 0.858806 DUDX -44.3488 -44.3488 267.75 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 121.2041 480.7071 1682.0938 9.1935 -18.6070 -1290.6943 44.6610 0.0000 0.0000 1028.5582 0.0000 1028.5582 1028.5582 0.0000 LINE MINIMIZER BRACKET: DX 0.00109001 0.00658814 DU -0.0227362 0.881542 DUDX -44.3488 -0.264676 267.75 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 121.1902 480.8121 1682.0674 9.2060 -18.6056 -1290.7729 44.6671 0.0000 0.0000 1028.5641 0.0000 1028.5641 1028.5641 0.0000 LINE MINIMIZER BRACKET: DX 0.00109001 0.000658814 DU -0.0227362 0.00591203 DUDX -44.3488 -0.264676 26.5408 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 121.2023 480.7173 1682.0912 9.1948 -18.6068 -1290.7018 44.6616 0.0000 0.0000 1028.5585 0.0000 1028.5585 1028.5585 0.0000 LINE MINIMIZER BRACKET: DX 0.00109001 6.58814e-05 DU -0.0227362 0.000222839 DUDX -44.3488 -0.264676 2.41528 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: 930 121.2039 480.7081 1682.0936 9.1937 -18.6072 -1290.6950 44.6610 0.0000 0.0000 1028.5581 0.0000 1028.5581 1028.5581 0.0000 LINE MINIMIZER BRACKET: DX 6.58814e-06 5.92933e-05 DU -0.000179718 0.000402558 DUDX -0.264676 0.00382454 2.41528 LINE MINIMIZER REDUCING GRADIENT FROM 43.5559 TO 0.0435559 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 169.2759 523.8957 1684.5967 13.3962 -18.4241 -1300.8370 45.7565 0.0000 0.0000 1117.6599 0.0000 1117.6599 1117.6599 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0753943 DU 0 89.1018 DUDX -43.5559 -43.5559 2406.04 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 121.8783 481.8038 1682.0018 9.2920 -18.5890 -1291.9770 44.7426 0.0000 0.0000 1029.1524 0.0000 1029.1524 1029.1524 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00753943 DU 0 0.594354 DUDX -43.5559 -43.5559 201.371 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 121.2570 480.8501 1682.0719 9.2060 -18.6041 -1290.9277 44.6751 0.0000 0.0000 1028.5284 0.0000 1028.5284 1028.5284 0.0000 LINE MINIMIZER BRACKET: DX 0.00134157 0.00619786 DU -0.0296205 0.623975 DUDX -43.5559 -0.196886 201.371 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 121.2913 480.9236 1682.0626 9.2124 -18.6022 -1291.0341 44.6816 0.0000 0.0000 1028.5354 0.0000 1028.5354 1028.5354 0.0000 LINE MINIMIZER BRACKET: DX 0.00134157 0.000619786 DU -0.0296205 0.00692538 DUDX -43.5559 -0.196886 19.9612 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 121.2602 480.8572 1682.0710 9.2066 -18.6036 -1290.9373 44.6757 0.0000 0.0000 1028.5298 0.0000 1028.5298 1028.5298 0.0000 LINE MINIMIZER BRACKET: DX 0.00134157 6.19786e-05 DU -0.0296205 0.00136376 DUDX -43.5559 -0.196886 1.82039 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 121.2573 480.8508 1682.0718 9.2061 -18.6041 -1290.9293 44.6751 0.0000 0.0000 1028.5279 0.0000 1028.5279 1028.5279 0.0000 LINE MINIMIZER BRACKET: DX 6.19786e-06 5.57807e-05 DU -0.000574594 0.00193836 DUDX -0.196886 0.00542555 1.82039 LINE MINIMIZER REDUCING GRADIENT FROM 50.9125 TO 0.0509125 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 149.7093 505.7852 1685.1778 11.1944 -18.4975 -1297.8344 45.6572 0.0000 0.0000 1081.1921 0.0000 1081.1921 1081.1921 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0502775 DU 0 52.6642 DUDX -50.9125 -50.9125 2147.06 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 121.4053 481.7156 1682.1759 9.1730 -18.5936 -1291.8043 44.7526 0.0000 0.0000 1028.8246 0.0000 1028.8246 1028.8246 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00502775 DU 0 0.296699 DUDX -50.9125 -50.9125 168.728 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 121.2383 481.0188 1682.0920 9.1939 -18.6016 -1291.1335 44.6927 0.0000 0.0000 1028.5007 0.0000 1028.5007 1028.5007 0.0000 LINE MINIMIZER BRACKET: DX 0.00116432 0.00386343 DU -0.0272014 0.323901 DUDX -50.9125 -0.136727 168.728 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: 940 121.2391 481.0788 1682.0992 9.1905 -18.6008 -1291.2023 44.6986 0.0000 0.0000 1028.5031 0.0000 1028.5031 1028.5031 0.0000 LINE MINIMIZER BRACKET: DX 0.00116432 0.000386343 DU -0.0272014 0.00240402 DUDX -50.9125 -0.136727 16.7503 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 121.2382 481.0247 1682.0927 9.1935 -18.6013 -1291.1417 44.6933 0.0000 0.0000 1028.4995 0.0000 1028.4995 1028.4995 0.0000 LINE MINIMIZER BRACKET: DX 3.86343e-05 0.000347709 DU -0.00118272 0.00358674 DUDX -0.136727 1.55289 16.7503 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 121.2383 481.0241 1682.0926 9.1936 -18.6013 -1291.1423 44.6932 0.0000 0.0000 1028.4982 0.0000 1028.4982 1028.4982 0.0000 LINE MINIMIZER BRACKET: DX 3.47709e-05 3.86343e-06 DU -0.00247035 0.00128763 DUDX -0.136727 1.38319 1.55289 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 121.2383 481.0236 1682.0926 9.1936 -18.6013 -1291.1417 44.6932 0.0000 0.0000 1028.4982 0.0000 1028.4982 1028.4982 0.0000 LINE MINIMIZER BRACKET: DX 3.12938e-05 3.47709e-06 DU -0.00247172 1.37111e-06 DUDX -0.136727 1.2307 1.38319 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 121.2383 481.0231 1682.0925 9.1936 -18.6013 -1291.1416 44.6931 0.0000 0.0000 1028.4978 0.0000 1028.4978 1028.4978 0.0000 LINE MINIMIZER BRACKET: DX 2.81644e-05 3.12938e-06 DU -0.00288421 0.000412491 DUDX -0.136727 1.09507 1.2307 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 121.2383 481.0227 1682.0925 9.1937 -18.6013 -1291.1409 44.6931 0.0000 0.0000 1028.4979 0.0000 1028.4979 1028.4979 0.0000 LINE MINIMIZER BRACKET: DX 2.81644e-06 3.12938e-06 DU -0.00016672 0.000412491 DUDX 0.970671 1.09507 1.2307 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 121.2383 481.0231 1682.0925 9.1936 -18.6013 -1291.1416 44.6931 0.0000 0.0000 1028.4978 0.0000 1028.4978 1028.4978 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 49.3217 TO 0.0493217 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 140.6119 503.4386 1682.8788 10.0006 -18.5070 -1298.7544 45.5534 0.0000 0.0000 1065.2218 0.0000 1065.2218 1065.2218 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0415243 DU 0 36.7241 DUDX -49.3217 -49.3217 1817.82 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 121.2518 482.0726 1682.0381 9.1756 -18.5921 -1292.0276 44.7639 0.0000 0.0000 1028.6824 0.0000 1028.6824 1028.6824 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00415243 DU 0 0.184622 DUDX -49.3217 -49.3217 137.381 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 121.2005 481.2734 1682.0755 9.1868 -18.5990 -1291.3736 44.7114 0.0000 0.0000 1028.4749 0.0000 1028.4749 1028.4749 0.0000 LINE MINIMIZER BRACKET: DX 0.00109191 0.00306052 DU -0.0228264 0.207448 DUDX -49.3217 -0.302606 137.381 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: 950 121.1952 481.3469 1682.0710 9.1851 -18.5985 -1291.4418 44.7166 0.0000 0.0000 1028.4744 0.0000 1028.4744 1028.4744 0.0000 LINE MINIMIZER BRACKET: DX 0.000306052 0.00275447 DU -0.000537311 0.207986 DUDX -0.302606 13.4678 137.381 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 121.1972 481.3142 1682.0730 9.1858 -18.5987 -1291.4140 44.7143 0.0000 0.0000 1028.4719 0.0000 1028.4719 1028.4719 0.0000 LINE MINIMIZER BRACKET: DX 0.000170673 0.000135378 DU -0.00307042 0.00253311 DUDX -0.302606 7.37733 13.4678 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 121.1977 481.3083 1682.0733 9.1860 -18.5989 -1291.4076 44.7138 0.0000 0.0000 1028.4726 0.0000 1028.4726 1028.4726 0.0000 LINE MINIMIZER BRACKET: DX 2.48176e-05 0.000135378 DU -0.000751592 0.00253311 DUDX 6.26082 7.37733 13.4678 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 121.1972 481.3142 1682.0730 9.1858 -18.5987 -1291.4140 44.7143 0.0000 0.0000 1028.4719 0.0000 1028.4719 1028.4719 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 46.6738 TO 0.0466738 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 131.1840 491.3873 1682.6845 10.1646 -18.5351 -1295.6517 45.3807 0.0000 0.0000 1046.6144 0.0000 1046.6144 1046.6144 0.0000 LINE MINIMIZER BRACKET: DX 0 0.032851 DU 0 18.1425 DUDX -46.6738 -46.6738 1153.26 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 121.3135 481.7189 1682.0272 9.2078 -18.5928 -1291.9277 44.7699 0.0000 0.0000 1028.5168 0.0000 1028.5168 1028.5168 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0032851 DU 0 0.0449687 DUDX -46.6738 -46.6738 72.7959 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 121.2190 481.4549 1682.0526 9.1923 -18.5962 -1291.6165 44.7355 0.0000 0.0000 1028.4416 0.0000 1028.4416 1028.4416 0.0000 LINE MINIMIZER BRACKET: DX 0.00127006 0.00201504 DU -0.0303109 0.0752797 DUDX -46.6738 -0.522 72.7959 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 121.2252 481.4790 1682.0496 9.1936 -18.5962 -1291.6467 44.7389 0.0000 0.0000 1028.4433 0.0000 1028.4433 1028.4433 0.0000 LINE MINIMIZER BRACKET: DX 0.00127006 0.000201504 DU -0.0303109 0.00177053 DUDX -46.6738 -0.522 6.80954 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 121.2196 481.4573 1682.0523 9.1924 -18.5961 -1291.6184 44.7358 0.0000 0.0000 1028.4429 0.0000 1028.4429 1028.4429 0.0000 LINE MINIMIZER BRACKET: DX 0.00127006 2.01504e-05 DU -0.0303109 0.00135436 DUDX -46.6738 -0.522 0.213715 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 121.2191 481.4551 1682.0525 9.1923 -18.5962 -1291.6162 44.7355 0.0000 0.0000 1028.4422 0.0000 1028.4422 1028.4422 0.0000 LINE MINIMIZER BRACKET: DX 0.00127006 2.01504e-06 DU -0.0303109 0.000643767 DUDX -46.6738 -0.522 -0.448037 PRESSURE: 960 0 0 0 0 0 0 0 0 0 GPRESSURE: 960 0 0 0 0 0 0 0 0 0 TIMING: 960 CPU: 3.56409, 0.00365025/step Wall: 3.56409, 0.00365025/step, 0.00105452 hours remaining, 112.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 960 121.2190 481.4549 1682.0526 9.1923 -18.5962 -1291.6165 44.7355 0.0000 0.0000 1028.4416 0.0000 1028.4416 1028.4416 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 58.6003 TO 0.0586003 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 131.4123 486.6521 1682.7394 10.0827 -18.5559 -1291.7123 45.2745 0.0000 0.0000 1045.8929 0.0000 1045.8929 1045.8929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.027339 DU 0 17.4513 DUDX -58.6003 -58.6003 1335.78 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 121.3476 481.3992 1682.0328 9.2045 -18.5922 -1291.6978 44.7797 0.0000 0.0000 1028.4737 0.0000 1028.4737 1028.4737 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0027339 DU 0 0.0321591 DUDX -58.6003 -58.6003 80.7066 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 121.2485 481.4162 1682.0420 9.1953 -18.5946 -1291.6529 44.7536 0.0000 0.0000 1028.4081 0.0000 1028.4081 1028.4081 0.0000 LINE MINIMIZER BRACKET: DX 0.00113843 0.00159547 DU -0.0334181 0.0655773 DUDX -58.6003 -0.60538 80.7066 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 121.2554 481.4126 1682.0408 9.1960 -18.5946 -1291.6570 44.7562 0.0000 0.0000 1028.4093 0.0000 1028.4093 1028.4093 0.0000 LINE MINIMIZER BRACKET: DX 0.00113843 0.000159547 DU -0.0334181 0.00114394 DUDX -58.6003 -0.60538 7.52342 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 121.2491 481.4158 1682.0419 9.1954 -18.5947 -1291.6508 44.7539 0.0000 0.0000 1028.4105 0.0000 1028.4105 1028.4105 0.0000 LINE MINIMIZER BRACKET: DX 0.00113843 1.59547e-05 DU -0.0334181 0.00237327 DUDX -58.6003 -0.60538 0.205451 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 121.2485 481.4162 1682.0420 9.1953 -18.5947 -1291.6523 44.7537 0.0000 0.0000 1028.4087 0.0000 1028.4087 1028.4087 0.0000 LINE MINIMIZER BRACKET: DX 0.00113843 1.59547e-06 DU -0.0334181 0.000586428 DUDX -58.6003 -0.60538 -0.525196 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 121.2485 481.4162 1682.0420 9.1953 -18.5946 -1291.6529 44.7536 0.0000 0.0000 1028.4081 0.0000 1028.4081 1028.4081 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 53.3963 TO 0.0533963 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 129.2644 485.9257 1682.7324 9.5552 -18.5855 -1291.6783 45.2261 0.0000 0.0000 1042.4400 0.0000 1042.4400 1042.4400 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0265127 DU 0 14.0319 DUDX -53.3963 -53.3963 1113.21 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 121.2863 481.4055 1682.0527 9.1884 -18.5941 -1291.7099 44.7929 0.0000 0.0000 1028.4217 0.0000 1028.4217 1028.4217 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00265127 DU 0 0.0135654 DUDX -53.3963 -53.3963 62.9983 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: 970 121.2447 481.3986 1682.0453 9.1910 -18.5943 -1291.6797 44.7714 0.0000 0.0000 1028.3769 0.0000 1028.3769 1028.3769 0.0000 LINE MINIMIZER BRACKET: DX 0.00120972 0.00144155 DU -0.0311911 0.0447565 DUDX -53.3963 -0.299822 62.9983 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 121.2466 481.3980 1682.0459 9.1906 -18.5945 -1291.6827 44.7735 0.0000 0.0000 1028.3773 0.0000 1028.3773 1028.3773 0.0000 LINE MINIMIZER BRACKET: DX 0.00120972 0.000144155 DU -0.0311911 0.000389222 DUDX -53.3963 -0.299822 6.02751 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 121.2448 481.3986 1682.0454 9.1909 -18.5944 -1291.6802 44.7716 0.0000 0.0000 1028.3767 0.0000 1028.3767 1028.3767 0.0000 LINE MINIMIZER BRACKET: DX 1.44155e-05 0.00012974 DU -0.000253072 0.000642294 DUDX -0.299822 0.3317 6.02751 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 121.2448 481.3986 1682.0454 9.1909 -18.5944 -1291.6808 44.7715 0.0000 0.0000 1028.3761 0.0000 1028.3761 1028.3761 0.0000 LINE MINIMIZER BRACKET: DX 1.2974e-05 1.44155e-06 DU -0.000890789 0.000637717 DUDX -0.299822 0.269068 0.3317 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 121.2448 481.3986 1682.0454 9.1910 -18.5944 -1291.6804 44.7715 0.0000 0.0000 1028.3765 0.0000 1028.3765 1028.3765 0.0000 LINE MINIMIZER BRACKET: DX 1.2974e-06 1.44155e-06 DU -0.000391747 0.000637717 DUDX 0.21139 0.269068 0.3317 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 121.2448 481.3986 1682.0454 9.1909 -18.5944 -1291.6808 44.7715 0.0000 0.0000 1028.3761 0.0000 1028.3761 1028.3761 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 61.2355 TO 0.0612355 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 127.0696 483.1030 1683.6497 9.2430 -18.6083 -1291.5803 45.1704 0.0000 0.0000 1038.0471 0.0000 1038.0471 1038.0471 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0205874 DU 0 9.67104 DUDX -61.2355 -61.2355 1001.26 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 121.3109 481.2394 1682.1607 9.1556 -18.5960 -1291.7165 44.8047 0.0000 0.0000 1028.3589 0.0000 1028.3589 1028.3589 0.0000 LINE MINIMIZER BRACKET: DX 0.00205874 0.0185287 DU -0.0171763 9.68822 DUDX -61.2355 44.8211 1001.26 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 121.2691 481.2976 1682.1109 9.1694 -18.5954 -1291.7028 44.7906 0.0000 0.0000 1028.3394 0.0000 1028.3394 1028.3394 0.0000 LINE MINIMIZER BRACKET: DX 0.00119091 0.000867832 DU -0.0366262 0.0194499 DUDX -61.2355 0.107849 44.8211 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 121.2649 481.3066 1682.1042 9.1714 -18.5952 -1291.6999 44.7886 0.0000 0.0000 1028.3408 0.0000 1028.3408 1028.3408 0.0000 LINE MINIMIZER BRACKET: DX 0.000119091 0.000867832 DU -0.00132534 0.0194499 DUDX -6.02558 0.107849 44.8211 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: 980 121.2686 481.2985 1682.1102 9.1696 -18.5953 -1291.7030 44.7904 0.0000 0.0000 1028.3391 0.0000 1028.3391 1028.3391 0.0000 LINE MINIMIZER BRACKET: DX 0.000107182 1.19091e-05 DU -0.00168571 0.000360364 DUDX -6.02558 -0.502145 0.107849 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 121.2687 481.2984 1682.1103 9.1696 -18.5953 -1291.7027 44.7904 0.0000 0.0000 1028.3393 0.0000 1028.3393 1028.3393 0.0000 LINE MINIMIZER BRACKET: DX 0.000107182 1.19091e-06 DU -0.00168571 0.00024869 DUDX -6.02558 -0.502145 -0.441749 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 121.2686 481.2985 1682.1102 9.1696 -18.5953 -1291.7030 44.7904 0.0000 0.0000 1028.3391 0.0000 1028.3391 1028.3391 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 65.5904 TO 0.0655904 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 128.5002 480.0680 1683.8391 9.1452 -18.5966 -1291.7074 45.1019 0.0000 0.0000 1036.3504 0.0000 1036.3504 1036.3504 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0178698 DU 0 8.01131 DUDX -65.5904 -65.5904 962.535 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 121.5312 480.9130 1682.2515 9.1381 -18.5957 -1291.7374 44.8159 0.0000 0.0000 1028.3165 0.0000 1028.3165 1028.3165 0.0000 LINE MINIMIZER BRACKET: DX 0.00178698 0.0160829 DU -0.0225295 8.03384 DUDX -65.5904 37.2013 962.535 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 121.4211 481.0501 1682.1979 9.1491 -18.5957 -1291.7266 44.8062 0.0000 0.0000 1028.3023 0.0000 1028.3023 1028.3023 0.0000 LINE MINIMIZER BRACKET: DX 0.00111965 0.000667333 DU -0.0368048 0.0142753 DUDX -65.5904 -1.18786 37.2013 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 121.4315 481.0360 1682.2032 9.1480 -18.5955 -1291.7298 44.8072 0.0000 0.0000 1028.3006 0.0000 1028.3006 1028.3006 0.0000 LINE MINIMIZER BRACKET: DX 6.67333e-05 0.000600599 DU -0.00162046 0.0158958 DUDX -1.18786 2.6504 37.2013 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 121.4305 481.0374 1682.2027 9.1481 -18.5956 -1291.7284 44.8071 0.0000 0.0000 1028.3018 0.0000 1028.3018 1028.3018 0.0000 LINE MINIMIZER BRACKET: DX 6.67333e-06 0.000600599 DU -0.00116183 0.0158958 DUDX 2.26519 2.6504 37.2013 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 121.4315 481.0360 1682.2032 9.1480 -18.5955 -1291.7298 44.8072 0.0000 0.0000 1028.3006 0.0000 1028.3006 1028.3006 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 73.86 TO 0.07386 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 126.1313 480.9611 1683.1819 9.2685 -18.5881 -1292.0915 45.0819 0.0000 0.0000 1033.9452 0.0000 1033.9452 1033.9452 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0141111 DU 0 5.64453 DUDX -73.86 -73.86 875.722 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: 990 121.5995 480.8094 1682.2749 9.1423 -18.5949 -1291.7960 44.8298 0.0000 0.0000 1028.2650 0.0000 1028.2650 1028.2650 0.0000 LINE MINIMIZER BRACKET: DX 0.00141111 0.0127 DU -0.0356032 5.68013 DUDX -73.86 20.6948 875.722 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 121.5558 480.8562 1682.2583 9.1432 -18.5952 -1291.7804 44.8246 0.0000 0.0000 1028.2626 0.0000 1028.2626 1028.2626 0.0000 LINE MINIMIZER BRACKET: DX 0.00109318 0.000317937 DU -0.0380314 0.00242817 DUDX -73.86 -0.613981 20.6948 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 121.5601 480.8515 1682.2599 9.1431 -18.5951 -1291.7824 44.8251 0.0000 0.0000 1028.2623 0.0000 1028.2623 1028.2623 0.0000 LINE MINIMIZER BRACKET: DX 3.17937e-05 0.000286144 DU -0.000344886 0.00277306 DUDX -0.613981 1.51616 20.6948 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 121.5596 480.8519 1682.2598 9.1431 -18.5951 -1291.7815 44.8251 0.0000 0.0000 1028.2629 0.0000 1028.2629 1028.2629 0.0000 LINE MINIMIZER BRACKET: DX 3.17937e-06 0.000286144 DU -0.000668102 0.00277306 DUDX 1.30225 1.51616 20.6948 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 121.5601 480.8515 1682.2599 9.1431 -18.5951 -1291.7824 44.8251 0.0000 0.0000 1028.2623 0.0000 1028.2623 1028.2623 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 63.69 TO 0.06369 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 124.9999 483.1788 1682.3175 9.3153 -18.5849 -1292.1315 45.0851 0.0000 0.0000 1034.1803 0.0000 1034.1803 1034.1803 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0155208 DU 0 5.91804 DUDX -63.69 -63.69 828.434 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 121.5689 480.8798 1682.2385 9.1349 -18.5942 -1291.8419 44.8468 0.0000 0.0000 1028.2329 0.0000 1028.2329 1028.2329 0.0000 LINE MINIMIZER BRACKET: DX 0.00155208 0.0139687 DU -0.0293354 5.94737 DUDX -63.69 25.0147 828.434 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 121.5589 480.8671 1682.2440 9.1367 -18.5945 -1291.8275 44.8405 0.0000 0.0000 1028.2252 0.0000 1028.2252 1028.2252 0.0000 LINE MINIMIZER BRACKET: DX 0.00111004 0.000442041 DU -0.0370535 0.00771813 DUDX -63.69 -0.255244 25.0147 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 121.5596 480.8682 1682.2435 9.1365 -18.5944 -1291.8276 44.8411 0.0000 0.0000 1028.2270 0.0000 1028.2270 1028.2270 0.0000 LINE MINIMIZER BRACKET: DX 0.00111004 4.42041e-05 DU -0.0370535 0.00173463 DUDX -63.69 -0.255244 2.26983 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 121.5589 480.8672 1682.2440 9.1367 -18.5945 -1291.8275 44.8406 0.0000 0.0000 1028.2253 0.0000 1028.2253 1028.2253 0.0000 LINE MINIMIZER BRACKET: DX 0.00111004 4.42041e-06 DU -0.0370535 0.00011642 DUDX -63.69 -0.255244 -0.0036124 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: 3.71055, 0.00366155/step Wall: 3.71055, 0.00366155/step, 0.0010171 hours remaining, 113.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 121.5589 480.8671 1682.2440 9.1367 -18.5945 -1291.8276 44.8405 0.0000 0.0000 1028.2252 0.0000 1028.2252 1028.2252 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER REDUCING GRADIENT FROM 56.8861 TO 0.0568861 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE Minimization.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.013 seconds, 113.500 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.008 seconds, 113.547 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 126.0799 482.5002 1682.4926 9.1788 -18.5772 -1292.4391 45.0578 0.0000 0.0000 1034.2930 0.0000 1034.2930 1034.2930 0.0000 LINE MINIMIZER BRACKET: DX 0 0.016435 DU 0 6.06782 DUDX -56.8861 -56.8861 796.268 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 121.6469 480.8408 1682.2449 9.1132 -18.5926 -1291.9076 44.8585 0.0000 0.0000 1028.2041 0.0000 1028.2041 1028.2041 0.0000 LINE MINIMIZER BRACKET: DX 0.0016435 0.0147915 DU -0.0210715 6.0889 DUDX -56.8861 28.1478 796.268 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 121.6075 480.8451 1682.2440 9.1206 -18.5935 -1291.8809 44.8523 0.0000 0.0000 1028.1952 0.0000 1028.1952 1028.1952 0.0000 LINE MINIMIZER BRACKET: DX 0.00107891 0.000564586 DU -0.0300515 0.00898002 DUDX -56.8861 -1.0672 28.1478 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 121.6111 480.8444 1682.2441 9.1198 -18.5932 -1291.8837 44.8529 0.0000 0.0000 1028.1954 0.0000 1028.1954 1028.1954 0.0000 LINE MINIMIZER BRACKET: DX 0.00107891 5.64586e-05 DU -0.0300515 0.000201591 DUDX -56.8861 -1.0672 1.85308 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 121.6079 480.8450 1682.2440 9.1205 -18.5934 -1291.8818 44.8523 0.0000 0.0000 1028.1946 0.0000 1028.1946 1028.1946 0.0000 LINE MINIMIZER BRACKET: DX 6.49583e-06 4.99628e-05 DU -0.000540991 0.000742582 DUDX -1.0672 -0.733537 1.85308 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 121.6083 480.8449 1682.2440 9.1204 -18.5933 -1291.8809 44.8524 0.0000 0.0000 1028.1958 0.0000 1028.1958 1028.1958 0.0000 LINE MINIMIZER BRACKET: DX 6.49583e-06 4.99628e-06 DU -0.000540991 0.00123175 DUDX -1.0672 -0.733537 -0.475025 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 121.6079 480.8450 1682.2440 9.1205 -18.5934 -1291.8818 44.8523 0.0000 0.0000 1028.1946 0.0000 1028.1946 1028.1946 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 64.7455 TO 0.0647455 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 123.1753 482.2288 1683.1057 9.2752 -18.5894 -1292.7666 45.0210 0.0000 0.0000 1031.4500 0.0000 1031.4500 1031.4500 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0136362 DU 0 3.25542 DUDX -64.7455 -64.7455 544.21 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 121.5724 480.8572 1682.3172 9.1209 -18.5935 -1291.9924 44.8670 0.0000 0.0000 1028.1489 0.0000 1028.1489 1028.1489 0.0000 LINE MINIMIZER BRACKET: DX 0.0014546 0.0121816 DU -0.0457289 3.30115 DUDX -64.7455 -0.285775 544.21 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 121.5797 480.8922 1682.3819 9.1242 -18.5930 -1292.0856 44.8800 0.0000 0.0000 1028.1793 0.0000 1028.1793 1028.1793 0.0000 LINE MINIMIZER BRACKET: DX 0.0014546 0.00121816 DU -0.0457289 0.0304394 DUDX -64.7455 -0.285775 53.7527 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 121.5716 480.8597 1682.3236 9.1211 -18.5933 -1292.0028 44.8683 0.0000 0.0000 1028.1482 0.0000 1028.1482 1028.1482 0.0000 LINE MINIMIZER BRACKET: DX 0.000121816 0.00109635 DU -0.000702284 0.0311417 DUDX -0.285775 5.11528 53.7527 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 121.5718 480.8591 1682.3221 9.1211 -18.5933 -1291.9995 44.8680 0.0000 0.0000 1028.1492 0.0000 1028.1492 1028.1492 0.0000 LINE MINIMIZER BRACKET: DX 2.86352e-05 0.00109635 DU -0.000976905 0.0311417 DUDX 3.84174 5.11528 53.7527 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 121.5716 480.8597 1682.3236 9.1211 -18.5933 -1292.0028 44.8683 0.0000 0.0000 1028.1482 0.0000 1028.1482 1028.1482 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 94.4159 TO 0.0944159 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 122.4894 482.0204 1683.0145 9.4670 -18.5797 -1292.7517 45.0088 0.0000 0.0000 1030.6687 0.0000 1030.6687 1030.6687 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00871574 DU 0 2.52051 DUDX -94.4159 -94.4159 674.749 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 121.4878 480.8853 1682.3929 9.1539 -18.5918 -1292.1143 44.8822 0.0000 0.0000 1028.0960 0.0000 1028.0960 1028.0960 0.0000 LINE MINIMIZER BRACKET: DX 0.00107259 0.00764315 DU -0.0521374 2.57265 DUDX -94.4159 -0.169276 674.749 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 121.4617 480.9236 1682.4450 9.1790 -18.5908 -1292.1879 44.8927 0.0000 0.0000 1028.1232 0.0000 1028.1232 1028.1232 0.0000 LINE MINIMIZER BRACKET: DX 0.00107259 0.000764315 DU -0.0521374 0.0271817 DUDX -94.4159 -0.169276 67.0026 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 121.4839 480.8884 1682.3980 9.1564 -18.5917 -1292.1207 44.8833 0.0000 0.0000 1028.0975 0.0000 1028.0975 1028.0975 0.0000 LINE MINIMIZER BRACKET: DX 0.00107259 7.64315e-05 DU -0.0521374 0.00141742 DUDX -94.4159 -0.169276 6.54218 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 121.4874 480.8856 1682.3934 9.1542 -18.5920 -1292.1146 44.8823 0.0000 0.0000 1028.0962 0.0000 1028.0962 1028.0962 0.0000 LINE MINIMIZER BRACKET: DX 0.00107259 7.64315e-06 DU -0.0521374 0.000195606 DUDX -94.4159 -0.169276 0.500912 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 121.4877 480.8853 1682.3930 9.1540 -18.5918 -1292.1136 44.8822 0.0000 0.0000 1028.0968 0.0000 1028.0968 1028.0968 0.0000 LINE MINIMIZER BRACKET: DX 0.00107259 7.64315e-07 DU -0.0521374 0.000762641 DUDX -94.4159 -0.169276 -0.104288 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 121.4878 480.8853 1682.3929 9.1539 -18.5918 -1292.1143 44.8822 0.0000 0.0000 1028.0961 0.0000 1028.0961 1028.0961 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 87.8006 TO 0.0878006 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 123.2692 482.3806 1682.8254 9.3175 -18.5652 -1293.3378 44.9828 0.0000 0.0000 1030.8725 0.0000 1030.8725 1030.8725 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00968334 DU 0 2.77639 DUDX -87.8006 -87.8006 662.16 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 121.4866 480.9473 1682.4271 9.1564 -18.5887 -1292.2707 44.8910 0.0000 0.0000 1028.0489 0.0000 1028.0489 1028.0489 0.0000 LINE MINIMIZER BRACKET: DX 0.00113506 0.00854828 DU -0.0471629 2.82356 DUDX -87.8006 -0.14486 662.16 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 121.5225 481.0139 1682.4557 9.1611 -18.5864 -1292.3875 44.8981 0.0000 0.0000 1028.0774 0.0000 1028.0774 1028.0774 0.0000 LINE MINIMIZER BRACKET: DX 0.00113506 0.000854828 DU -0.0471629 0.0284792 DUDX -87.8006 -0.14486 65.8691 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 121.4888 480.9532 1682.4299 9.1567 -18.5883 -1292.2829 44.8917 0.0000 0.0000 1028.0491 0.0000 1028.0491 1028.0491 0.0000 LINE MINIMIZER BRACKET: DX 0.00113506 8.54828e-05 DU -0.0471629 0.000165197 DUDX -87.8006 -0.14486 6.45979 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 121.4868 480.9479 1682.4274 9.1564 -18.5887 -1292.2733 44.8911 0.0000 0.0000 1028.0476 0.0000 1028.0476 1028.0476 0.0000 LINE MINIMIZER BRACKET: DX 8.54828e-06 7.69345e-05 DU -0.00134843 0.00151363 DUDX -0.14486 0.520334 6.45979 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 121.4868 480.9478 1682.4274 9.1564 -18.5888 -1292.2739 44.8910 0.0000 0.0000 1028.0468 0.0000 1028.0468 1028.0468 0.0000 LINE MINIMIZER BRACKET: DX 7.69345e-06 8.54828e-07 DU -0.00213183 0.000783396 DUDX -0.14486 0.453783 0.520334 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 121.4868 480.9478 1682.4274 9.1564 -18.5887 -1292.2733 44.8910 0.0000 0.0000 1028.0473 0.0000 1028.0473 1028.0473 0.0000 LINE MINIMIZER BRACKET: DX 7.69345e-07 8.54828e-07 DU -0.00055219 0.000783396 DUDX 0.394338 0.453783 0.520334 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 121.4868 480.9478 1682.4274 9.1564 -18.5888 -1292.2739 44.8910 0.0000 0.0000 1028.0468 0.0000 1028.0468 1028.0468 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 85.913 TO 0.085913 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 123.7286 482.3038 1682.7697 9.0839 -18.5673 -1293.6150 44.9490 0.0000 0.0000 1030.6526 0.0000 1030.6526 1030.6526 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00939101 DU 0 2.60583 DUDX -85.913 -85.913 642.09 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 121.5608 480.9890 1682.4538 9.1338 -18.5865 -1292.4460 44.8951 0.0000 0.0000 1028.0000 0.0000 1028.0000 1028.0000 0.0000 LINE MINIMIZER BRACKET: DX 0.0011101 0.00828091 DU -0.0468305 2.65266 DUDX -85.913 -0.22575 642.09 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 121.6493 481.0405 1682.4759 9.1194 -18.5845 -1292.5727 44.8985 0.0000 0.0000 1028.0264 0.0000 1028.0264 1028.0264 0.0000 LINE MINIMIZER BRACKET: DX 0.0011101 0.000828091 DU -0.0468305 0.0264535 DUDX -85.913 -0.22575 63.7056 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 121.5684 480.9934 1682.4559 9.1323 -18.5863 -1292.4580 44.8954 0.0000 0.0000 1028.0010 0.0000 1028.0010 1028.0010 0.0000 LINE MINIMIZER BRACKET: DX 0.0011101 8.28091e-05 DU -0.0468305 0.0010479 DUDX -85.913 -0.22575 6.16491 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 121.5616 480.9894 1682.4540 9.1336 -18.5863 -1292.4465 44.8951 0.0000 0.0000 1028.0009 0.0000 1028.0009 1028.0009 0.0000 LINE MINIMIZER BRACKET: DX 0.0011101 8.28091e-06 DU -0.0468305 0.000988393 DUDX -85.913 -0.22575 0.414985 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 121.5609 480.9891 1682.4538 9.1338 -18.5864 -1292.4470 44.8951 0.0000 0.0000 1027.9992 0.0000 1027.9992 1027.9992 0.0000 LINE MINIMIZER BRACKET: DX 8.28091e-07 7.45282e-06 DU -0.000795156 0.00178355 DUDX -0.22575 -0.162257 0.414985 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 121.5610 480.9891 1682.4538 9.1338 -18.5864 -1292.4474 44.8951 0.0000 0.0000 1027.9989 0.0000 1027.9989 1027.9989 0.0000 LINE MINIMIZER BRACKET: DX 7.45282e-07 6.70753e-06 DU -0.000249778 0.00203333 DUDX -0.162257 -0.105059 0.414985 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 121.5610 480.9891 1682.4538 9.1337 -18.5864 -1292.4472 44.8951 0.0000 0.0000 1027.9992 0.0000 1027.9992 1027.9992 0.0000 LINE MINIMIZER BRACKET: DX 7.45282e-07 6.70753e-07 DU -0.000249778 0.000309647 DUDX -0.162257 -0.105059 -0.0547186 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 121.5610 480.9891 1682.4538 9.1338 -18.5864 -1292.4474 44.8951 0.0000 0.0000 1027.9989 0.0000 1027.9989 1027.9989 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 79.5416 TO 0.0795416 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 123.2006 483.0725 1682.2566 9.2124 -18.5727 -1293.8338 44.9138 0.0000 0.0000 1030.2493 0.0000 1030.2493 1030.2493 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00973212 DU 0 2.25044 DUDX -79.5416 -79.5416 544.066 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 121.5859 481.1457 1682.4148 9.1326 -18.5853 -1292.6368 44.8946 0.0000 0.0000 1027.9516 0.0000 1027.9516 1027.9516 0.0000 LINE MINIMIZER BRACKET: DX 0.00124543 0.00848669 DU -0.0473508 2.29779 DUDX -79.5416 -0.31303 544.066 PRESSURE: 1040 0 0 0 0 0 0 0 0 0 GPRESSURE: 1040 0 0 0 0 0 0 0 0 0 TIMING: 1040 CPU: 3.89286, 0.00455778/step Wall: 3.89286, 0.00455778/step, 0.00121541 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1040 121.6338 481.2709 1682.3905 9.1337 -18.5837 -1292.7657 44.8948 0.0000 0.0000 1027.9744 0.0000 1027.9744 1027.9744 0.0000 LINE MINIMIZER BRACKET: DX 0.00124543 0.000848669 DU -0.0473508 0.0228012 DUDX -79.5416 -0.31303 53.7223 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 121.5896 481.1576 1682.4123 9.1326 -18.5848 -1292.6492 44.8946 0.0000 0.0000 1027.9527 0.0000 1027.9527 1027.9527 0.0000 LINE MINIMIZER BRACKET: DX 0.00124543 8.48669e-05 DU -0.0473508 0.00110511 DUDX -79.5416 -0.31303 5.08958 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 121.5862 481.1469 1682.4145 9.1326 -18.5852 -1292.6362 44.8946 0.0000 0.0000 1027.9535 0.0000 1027.9535 1027.9535 0.0000 LINE MINIMIZER BRACKET: DX 0.00124543 8.48669e-06 DU -0.0473508 0.0019455 DUDX -79.5416 -0.31303 0.228559 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 121.5859 481.1459 1682.4148 9.1326 -18.5852 -1292.6365 44.8946 0.0000 0.0000 1027.9520 0.0000 1027.9520 1027.9520 0.0000 LINE MINIMIZER BRACKET: DX 0.00124543 8.48669e-07 DU -0.0473508 0.00044363 DUDX -79.5416 -0.31303 -0.258384 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 121.5859 481.1457 1682.4148 9.1326 -18.5853 -1292.6367 44.8946 0.0000 0.0000 1027.9517 0.0000 1027.9517 1027.9517 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 77.2996 TO 0.0772996 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 122.7496 482.9722 1682.2366 9.2386 -18.5971 -1293.4230 44.8780 0.0000 0.0000 1030.0550 0.0000 1030.0550 1030.0550 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00956829 DU 0 2.10332 DUDX -77.2996 -77.2996 519.445 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 121.5654 481.2800 1682.3758 9.1315 -18.5867 -1292.7522 44.8898 0.0000 0.0000 1027.9035 0.0000 1027.9035 1027.9035 0.0000 LINE MINIMIZER BRACKET: DX 0.00124465 0.00832364 DU -0.0481407 2.15146 DUDX -77.2996 -0.34527 519.445 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 121.5802 481.3870 1682.3523 9.1332 -18.5877 -1292.8263 44.8871 0.0000 0.0000 1027.9256 0.0000 1027.9256 1027.9256 0.0000 LINE MINIMIZER BRACKET: DX 0.00124465 0.000832364 DU -0.0481407 0.0221137 DUDX -77.2996 -0.34527 51.1801 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 121.5658 481.2901 1682.3733 9.1315 -18.5868 -1292.7625 44.8895 0.0000 0.0000 1027.9010 0.0000 1027.9010 1027.9010 0.0000 LINE MINIMIZER BRACKET: DX 8.32364e-05 0.000749128 DU -0.00251946 0.0246331 DUDX -0.34527 4.8045 51.1801 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 121.5658 481.2891 1682.3736 9.1315 -18.5870 -1292.7600 44.8896 0.0000 0.0000 1027.9025 0.0000 1027.9025 1027.9025 0.0000 LINE MINIMIZER BRACKET: DX 8.32364e-06 0.000749128 DU -0.00152195 0.0246331 DUDX 4.29255 4.8045 51.1801 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 121.5658 481.2901 1682.3733 9.1315 -18.5868 -1292.7625 44.8895 0.0000 0.0000 1027.9010 0.0000 1027.9010 1027.9010 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 84.0352 TO 0.0840352 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 122.7581 482.2312 1682.2614 9.0155 -18.5878 -1293.1788 44.8608 0.0000 0.0000 1029.3604 0.0000 1029.3604 1029.3604 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00789537 DU 0 1.4594 DUDX -84.0352 -84.0352 454.995 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 121.5999 481.3494 1682.3422 9.1035 -18.5870 -1292.8387 44.8823 0.0000 0.0000 1027.8516 0.0000 1027.8516 1027.8516 0.0000 LINE MINIMIZER BRACKET: DX 0.00123381 0.00666156 DU -0.049423 1.50883 DUDX -84.0352 -0.153535 454.995 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 121.6417 481.3948 1682.3275 9.0898 -18.5873 -1292.8792 44.8788 0.0000 0.0000 1027.8662 0.0000 1027.8662 1027.8662 0.0000 LINE MINIMIZER BRACKET: DX 0.00123381 0.000666156 DU -0.049423 0.0146093 DUDX -84.0352 -0.153535 45.127 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 121.6033 481.3535 1682.3407 9.1021 -18.5871 -1292.8415 44.8820 0.0000 0.0000 1027.8528 0.0000 1027.8528 1027.8528 0.0000 LINE MINIMIZER BRACKET: DX 0.00123381 6.66156e-05 DU -0.049423 0.00124957 DUDX -84.0352 -0.153535 4.37221 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 121.6002 481.3498 1682.3420 9.1033 -18.5870 -1292.8380 44.8823 0.0000 0.0000 1027.8526 0.0000 1027.8526 1027.8526 0.0000 LINE MINIMIZER BRACKET: DX 0.00123381 6.66156e-06 DU -0.049423 0.00100437 DUDX -84.0352 -0.153535 0.30044 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 121.5999 481.3494 1682.3422 9.1035 -18.5869 -1292.8381 44.8823 0.0000 0.0000 1027.8523 0.0000 1027.8523 1027.8523 0.0000 LINE MINIMIZER BRACKET: DX 0.00123381 6.66156e-07 DU -0.049423 0.000658375 DUDX -84.0352 -0.153535 -0.107895 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 121.5999 481.3494 1682.3422 9.1035 -18.5870 -1292.8387 44.8823 0.0000 0.0000 1027.8516 0.0000 1027.8516 1027.8516 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 91.2348 TO 0.0912348 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 121.6061 482.7851 1682.3889 9.0827 -18.5808 -1292.8323 44.8650 0.0000 0.0000 1029.3147 0.0000 1029.3147 1029.3147 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00747106 DU 0 1.46312 DUDX -91.2348 -91.2348 487.229 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 121.4463 481.4862 1682.3352 9.0883 -18.5863 -1292.8496 44.8771 0.0000 0.0000 1027.7971 0.0000 1027.7971 1027.7971 0.0000 LINE MINIMIZER BRACKET: DX 0.00118719 0.00628387 DU -0.0545135 1.51764 DUDX -91.2348 -0.492125 487.229 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 121.3884 481.5725 1682.3336 9.0820 -18.5859 -1292.8546 44.8747 0.0000 0.0000 1027.8108 0.0000 1027.8108 1027.8108 0.0000 LINE MINIMIZER BRACKET: DX 0.00118719 0.000628387 DU -0.0545135 0.0136746 DUDX -91.2348 -0.492125 47.6462 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 121.4398 481.4944 1682.3349 9.0876 -18.5862 -1292.8507 44.8768 0.0000 0.0000 1027.7966 0.0000 1027.7966 1027.7966 0.0000 LINE MINIMIZER BRACKET: DX 6.28387e-05 0.000565549 DU -0.000499374 0.0141739 DUDX -0.492125 4.31927 47.6462 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 121.4409 481.4929 1682.3350 9.0877 -18.5863 -1292.8503 44.8769 0.0000 0.0000 1027.7968 0.0000 1027.7968 1027.7968 0.0000 LINE MINIMIZER BRACKET: DX 1.10636e-05 0.000565549 DU -0.000202666 0.0141739 DUDX 3.46937 4.31927 47.6462 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 121.4398 481.4944 1682.3349 9.0876 -18.5862 -1292.8507 44.8768 0.0000 0.0000 1027.7966 0.0000 1027.7966 1027.7966 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 83.9159 TO 0.0839159 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 121.7209 481.8651 1682.5360 9.1860 -18.5857 -1292.4667 44.8559 0.0000 0.0000 1029.1114 0.0000 1029.1114 1029.1114 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00741875 DU 0 1.31482 DUDX -83.9159 -83.9159 441.179 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 121.3378 481.4737 1682.3563 9.0933 -18.5862 -1292.7990 44.8713 0.0000 0.0000 1027.7471 0.0000 1027.7471 1027.7471 0.0000 LINE MINIMIZER BRACKET: DX 0.00119196 0.00622679 DU -0.0494614 1.36428 DUDX -83.9159 -0.218118 441.179 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 121.3069 481.4751 1682.3690 9.0978 -18.5862 -1292.7711 44.8687 0.0000 0.0000 1027.7601 0.0000 1027.7601 1027.7601 0.0000 LINE MINIMIZER BRACKET: DX 0.00119196 0.000622679 DU -0.0494614 0.0129383 DUDX -83.9159 -0.218118 43.5388 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 121.3340 481.4735 1682.3575 9.0937 -18.5864 -1292.7970 44.8710 0.0000 0.0000 1027.7462 0.0000 1027.7462 1027.7462 0.0000 LINE MINIMIZER BRACKET: DX 6.22679e-05 0.000560411 DU -0.000911979 0.0138502 DUDX -0.218118 4.15632 43.5388 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 121.3344 481.4735 1682.3573 9.0936 -18.5864 -1292.7972 44.8710 0.0000 0.0000 1027.7463 0.0000 1027.7463 1027.7463 0.0000 LINE MINIMIZER BRACKET: DX 6.88225e-06 0.000560411 DU -9.75836e-05 0.0138502 DUDX 3.67281 4.15632 43.5388 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 121.3340 481.4735 1682.3575 9.0937 -18.5864 -1292.7970 44.8710 0.0000 0.0000 1027.7462 0.0000 1027.7462 1027.7462 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 102.958 TO 0.102958 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 122.4208 480.5992 1682.5511 9.1963 -18.5864 -1292.1240 44.8404 0.0000 0.0000 1028.8973 0.0000 1028.8973 1028.8973 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00585076 DU 0 1.15111 DUDX -102.958 -102.958 498.936 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 121.3815 481.2437 1682.3811 9.1030 -18.5865 -1292.6938 44.8636 0.0000 0.0000 1027.6926 0.0000 1027.6926 1027.6926 0.0000 LINE MINIMIZER BRACKET: DX 0.00100497 0.00484579 DU -0.0536374 1.20474 DUDX -102.958 -0.491325 498.936 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 121.4249 481.1447 1682.3939 9.1088 -18.5866 -1292.6386 44.8604 0.0000 0.0000 1027.7073 0.0000 1027.7073 1027.7073 0.0000 LINE MINIMIZER BRACKET: DX 0.00100497 0.000484579 DU -0.0536374 0.0147254 DUDX -102.958 -0.491325 48.9684 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 121.3852 481.2335 1682.3823 9.1036 -18.5864 -1292.6863 44.8633 0.0000 0.0000 1027.6951 0.0000 1027.6951 1027.6951 0.0000 LINE MINIMIZER BRACKET: DX 0.00100497 4.84579e-05 DU -0.0536374 0.00253311 DUDX -102.958 -0.491325 4.45261 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 121.3818 481.2427 1682.3812 9.1031 -18.5865 -1292.6942 44.8636 0.0000 0.0000 1027.6917 0.0000 1027.6917 1027.6917 0.0000 LINE MINIMIZER BRACKET: DX 4.84579e-06 4.36121e-05 DU -0.00091683 0.00344994 DUDX -0.491325 0.00139786 4.45261 LINE MINIMIZER REDUCING GRADIENT FROM 92.3063 TO 0.0923063 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 122.5971 480.4810 1682.4010 9.2111 -18.5957 -1292.0191 44.8294 0.0000 0.0000 1028.9049 0.0000 1028.9049 1028.9049 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00658968 DU 0 1.2132 DUDX -92.3063 -92.3063 461.429 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 121.4380 481.0426 1682.3740 9.1106 -18.5881 -1292.5885 44.8560 0.0000 0.0000 1027.6445 0.0000 1027.6445 1027.6445 0.0000 LINE MINIMIZER BRACKET: DX 0.00110029 0.00548939 DU -0.0471632 1.26036 DUDX -92.3063 -0.403841 461.429 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 121.4880 480.9536 1682.3719 9.1159 -18.5890 -1292.5371 44.8524 0.0000 0.0000 1027.6558 0.0000 1027.6558 1027.6558 0.0000 LINE MINIMIZER BRACKET: DX 0.00110029 0.000548939 DU -0.0471632 0.0112513 DUDX -92.3063 -0.403841 45.4572 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 121.4424 481.0334 1682.3737 9.1110 -18.5882 -1292.5829 44.8556 0.0000 0.0000 1027.6451 0.0000 1027.6451 1027.6451 0.0000 LINE MINIMIZER BRACKET: DX 0.00110029 5.48939e-05 DU -0.0471632 0.000591814 DUDX -92.3063 -0.403841 4.18256 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 121.4385 481.0416 1682.3740 9.1106 -18.5881 -1292.5887 44.8559 0.0000 0.0000 1027.6439 0.0000 1027.6439 1027.6439 0.0000 LINE MINIMIZER BRACKET: DX 5.48939e-06 4.94045e-05 DU -0.000647039 0.00123885 DUDX -0.403841 0.0542216 4.18256 LINE MINIMIZER REDUCING GRADIENT FROM 86.8789 TO 0.0868789 PRESSURE: 1080 0 0 0 0 0 0 0 0 0 GPRESSURE: 1080 0 0 0 0 0 0 0 0 0 TIMING: 1080 CPU: 4.03956, 0.00366747/step Wall: 4.03956, 0.00366747/step, 0.000937243 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1080 122.3789 480.8904 1682.3021 9.1621 -18.6010 -1292.0812 44.8203 0.0000 0.0000 1028.8716 0.0000 1028.8716 1028.8716 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00672205 DU 0 1.2277 DUDX -86.8789 -86.8789 453.981 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 121.4570 480.9382 1682.3527 9.1070 -18.5904 -1292.5169 44.8485 0.0000 0.0000 1027.5960 0.0000 1027.5960 1027.5960 0.0000 LINE MINIMIZER BRACKET: DX 0.00108343 0.00563862 DU -0.0478395 1.27554 DUDX -86.8789 -0.0996482 453.981 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 121.4869 480.8963 1682.3430 9.1069 -18.5914 -1292.4789 44.8449 0.0000 0.0000 1027.6076 0.0000 1027.6076 1027.6076 0.0000 LINE MINIMIZER BRACKET: DX 0.00108343 0.000563862 DU -0.0478395 0.0116179 DUDX -86.8789 -0.0996482 45.06 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 121.4594 480.9336 1682.3517 9.1069 -18.5904 -1292.5114 44.8481 0.0000 0.0000 1027.5979 0.0000 1027.5979 1027.5979 0.0000 LINE MINIMIZER BRACKET: DX 0.00108343 5.63862e-05 DU -0.0478395 0.00191106 DUDX -86.8789 -0.0996482 4.41779 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 121.4573 480.9377 1682.3526 9.1070 -18.5904 -1292.5167 44.8485 0.0000 0.0000 1027.5959 0.0000 1027.5959 1027.5959 0.0000 LINE MINIMIZER BRACKET: DX 5.63862e-06 5.07476e-05 DU -0.000158571 0.00206964 DUDX -0.0996482 0.350322 4.41779 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 121.4573 480.9378 1682.3526 9.1070 -18.5903 -1292.5163 44.8485 0.0000 0.0000 1027.5964 0.0000 1027.5964 1027.5964 0.0000 LINE MINIMIZER BRACKET: DX 5.63862e-07 5.07476e-05 DU -0.000496396 0.00206964 DUDX 0.305269 0.350322 4.41779 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 121.4573 480.9377 1682.3526 9.1070 -18.5904 -1292.5167 44.8485 0.0000 0.0000 1027.5959 0.0000 1027.5959 1027.5959 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 74.7775 TO 0.0747775 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 122.4897 480.1676 1682.6263 8.9800 -18.5954 -1291.6730 44.8081 0.0000 0.0000 1028.8033 0.0000 1028.8033 1028.8033 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00743703 DU 0 1.20745 DUDX -74.7775 -74.7775 401.295 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 121.4891 480.7402 1682.3872 9.0780 -18.5914 -1292.3919 44.8407 0.0000 0.0000 1027.5519 0.0000 1027.5519 1027.5519 0.0000 LINE MINIMIZER BRACKET: DX 0.00117259 0.00626444 DU -0.0439936 1.25145 DUDX -74.7775 -0.491309 401.295 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 121.5260 480.6463 1682.4070 9.0639 -18.5916 -1292.3252 44.8367 0.0000 0.0000 1027.5631 0.0000 1027.5631 1027.5631 0.0000 LINE MINIMIZER BRACKET: DX 0.00117259 0.000626444 DU -0.0439936 0.0112647 DUDX -74.7775 -0.491309 39.2594 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 121.4922 480.7304 1682.3891 9.0766 -18.5917 -1292.3839 44.8403 0.0000 0.0000 1027.5531 0.0000 1027.5531 1027.5531 0.0000 LINE MINIMIZER BRACKET: DX 0.00117259 6.26444e-05 DU -0.0439936 0.00117671 DUDX -74.7775 -0.491309 3.48471 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 121.4894 480.7392 1682.3874 9.0779 -18.5913 -1292.3901 44.8406 0.0000 0.0000 1027.5532 0.0000 1027.5532 1027.5532 0.0000 LINE MINIMIZER BRACKET: DX 0.00117259 6.26444e-06 DU -0.0439936 0.00127971 DUDX -74.7775 -0.491309 -0.0962822 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 121.4891 480.7402 1682.3872 9.0780 -18.5914 -1292.3920 44.8407 0.0000 0.0000 1027.5519 0.0000 1027.5519 1027.5519 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 76.2829 TO 0.0762829 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 122.6033 480.1500 1682.7351 8.9916 -18.6024 -1291.9767 44.8039 0.0000 0.0000 1028.7047 0.0000 1028.7047 1028.7047 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00705563 DU 0 1.15286 DUDX -76.2829 -76.2829 404.27 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 121.5379 480.5752 1682.4333 9.0554 -18.5932 -1292.3320 44.8336 0.0000 0.0000 1027.5103 0.0000 1027.5103 1027.5103 0.0000 LINE MINIMIZER BRACKET: DX 0.00112281 0.00593283 DU -0.0415946 1.19445 DUDX -76.2829 -0.147025 404.27 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 121.5834 480.4988 1682.4590 9.0449 -18.5944 -1292.3004 44.8300 0.0000 0.0000 1027.5213 0.0000 1027.5213 1027.5213 0.0000 LINE MINIMIZER BRACKET: DX 0.00112281 0.000593283 DU -0.0415946 0.011029 DUDX -76.2829 -0.147025 40.0778 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 121.5419 480.5672 1682.4358 9.0543 -18.5933 -1292.3280 44.8332 0.0000 0.0000 1027.5111 0.0000 1027.5111 1027.5111 0.0000 LINE MINIMIZER BRACKET: DX 0.00112281 5.93283e-05 DU -0.0415946 0.000865854 DUDX -76.2829 -0.147025 3.87711 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 121.5383 480.5744 1682.4335 9.0553 -18.5931 -1292.3326 44.8335 0.0000 0.0000 1027.5094 0.0000 1027.5094 1027.5094 0.0000 LINE MINIMIZER BRACKET: DX 5.93283e-06 5.33954e-05 DU -0.000838379 0.00170423 DUDX -0.147025 0.254619 3.87711 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 121.5383 480.5745 1682.4335 9.0553 -18.5931 -1292.3327 44.8335 0.0000 0.0000 1027.5093 0.0000 1027.5093 1027.5093 0.0000 LINE MINIMIZER BRACKET: DX 5.33954e-06 5.93283e-07 DU -0.000962524 0.000124145 DUDX -0.147025 0.215635 0.254619 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 121.5383 480.5745 1682.4335 9.0554 -18.5931 -1292.3324 44.8335 0.0000 0.0000 1027.5097 0.0000 1027.5097 1027.5097 0.0000 LINE MINIMIZER BRACKET: DX 5.33954e-07 5.93283e-07 DU -0.000336462 0.000124145 DUDX 0.180554 0.215635 0.254619 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 121.5383 480.5745 1682.4335 9.0553 -18.5931 -1292.3327 44.8335 0.0000 0.0000 1027.5093 0.0000 1027.5093 1027.5093 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 76.3904 TO 0.0763904 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 122.5151 480.0716 1682.4274 9.1785 -18.6064 -1292.0055 44.8034 0.0000 0.0000 1028.3842 0.0000 1028.3842 1028.3842 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00669965 DU 0 0.874914 DUDX -76.3904 -76.3904 339.876 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 121.6031 480.4154 1682.4227 9.0685 -18.5962 -1292.2768 44.8268 0.0000 0.0000 1027.4635 0.0000 1027.4635 1027.4635 0.0000 LINE MINIMIZER BRACKET: DX 0.00123632 0.00546333 DU -0.0457614 0.920675 DUDX -76.3904 -0.375146 339.876 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 121.6484 480.3546 1682.4193 9.0757 -18.5972 -1292.2553 44.8240 0.0000 0.0000 1027.4694 0.0000 1027.4694 1027.4694 0.0000 LINE MINIMIZER BRACKET: DX 0.00123632 0.000546333 DU -0.0457614 0.00589482 DUDX -76.3904 -0.375146 33.273 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 121.6072 480.4091 1682.4224 9.0692 -18.5959 -1292.2757 44.8265 0.0000 0.0000 1027.4627 0.0000 1027.4627 1027.4627 0.0000 LINE MINIMIZER BRACKET: DX 5.46333e-05 0.0004917 DU -0.000838227 0.00673304 DUDX -0.375146 2.98536 33.273 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 121.6068 480.4097 1682.4224 9.0691 -18.5959 -1292.2765 44.8265 0.0000 0.0000 1027.4621 0.0000 1027.4621 1027.4621 0.0000 LINE MINIMIZER BRACKET: DX 4.917e-05 5.46333e-06 DU -0.00148228 0.000644052 DUDX -0.375146 2.6511 2.98536 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 121.6064 480.4103 1682.4224 9.0690 -18.5959 -1292.2771 44.8265 0.0000 0.0000 1027.4617 0.0000 1027.4617 1027.4617 0.0000 LINE MINIMIZER BRACKET: DX 4.4253e-05 4.917e-06 DU -0.00185853 0.000376247 DUDX -0.375146 2.34752 2.6511 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 121.6061 480.4108 1682.4225 9.0690 -18.5960 -1292.2778 44.8266 0.0000 0.0000 1027.4611 0.0000 1027.4611 1027.4611 0.0000 LINE MINIMIZER BRACKET: DX 3.98277e-05 4.4253e-06 DU -0.00246804 0.000609516 DUDX -0.375146 2.07604 2.34752 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 121.6058 480.4112 1682.4225 9.0689 -18.5960 -1292.2782 44.8266 0.0000 0.0000 1027.4608 0.0000 1027.4608 1027.4608 0.0000 LINE MINIMIZER BRACKET: DX 3.58449e-05 3.98277e-06 DU -0.00279552 0.000327481 DUDX -0.375146 1.83237 2.07604 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 121.6055 480.4117 1682.4225 9.0689 -18.5960 -1292.2788 44.8266 0.0000 0.0000 1027.4604 0.0000 1027.4604 1027.4604 0.0000 LINE MINIMIZER BRACKET: DX 3.22604e-05 3.58449e-06 DU -0.003108 0.000312474 DUDX -0.375146 1.61303 1.83237 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 121.6053 480.4120 1682.4225 9.0689 -18.5960 -1292.2785 44.8266 0.0000 0.0000 1027.4608 0.0000 1027.4608 1027.4608 0.0000 LINE MINIMIZER BRACKET: DX 3.22604e-06 3.58449e-06 DU -0.000389725 0.000312474 DUDX 1.41231 1.61303 1.83237 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 121.6055 480.4117 1682.4225 9.0689 -18.5960 -1292.2788 44.8266 0.0000 0.0000 1027.4604 0.0000 1027.4604 1027.4604 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 83.5677 TO 0.0835677 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 121.7169 480.3707 1682.1789 9.1860 -18.6106 -1291.6424 44.7937 0.0000 0.0000 1027.9932 0.0000 1027.9932 1027.9932 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00580595 DU 0 0.532776 DUDX -83.5677 -83.5677 270.221 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 121.5242 480.3452 1682.3569 9.0910 -18.5998 -1292.1316 44.8175 0.0000 0.0000 1027.4034 0.0000 1027.4034 1027.4034 0.0000 LINE MINIMIZER BRACKET: DX 0.00138364 0.00442232 DU -0.0570274 0.589803 DUDX -83.5677 -0.702584 270.221 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 121.5123 480.3314 1682.3369 9.0988 -18.6009 -1292.0833 44.8148 0.0000 0.0000 1027.4100 0.0000 1027.4100 1027.4100 0.0000 LINE MINIMIZER BRACKET: DX 0.00138364 0.000442232 DU -0.0570274 0.00655448 DUDX -83.5677 -0.702584 25.9066 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 121.5227 480.3437 1682.3548 9.0917 -18.6000 -1292.1270 44.8173 0.0000 0.0000 1027.4032 0.0000 1027.4032 1027.4032 0.0000 LINE MINIMIZER BRACKET: DX 4.42232e-05 0.000398009 DU -0.00025516 0.00680964 DUDX -0.702584 1.95494 25.9066 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 121.5229 480.3439 1682.3551 9.0916 -18.6000 -1292.1273 44.8173 0.0000 0.0000 1027.4035 0.0000 1027.4035 1027.4035 0.0000 LINE MINIMIZER BRACKET: DX 5.59587e-06 0.000398009 DU -0.000344061 0.00680964 DUDX 1.61814 1.95494 25.9066 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 121.5227 480.3437 1682.3548 9.0917 -18.6000 -1292.1270 44.8173 0.0000 0.0000 1027.4032 0.0000 1027.4032 1027.4032 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 131.108 TO 0.131108 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 122.0640 479.9573 1682.0554 9.1318 -18.6132 -1291.6691 44.7780 0.0000 0.0000 1027.7042 0.0000 1027.7042 1027.7042 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00378532 DU 0 0.301084 DUDX -131.108 -131.108 293.651 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 121.5947 480.1704 1682.2540 9.0977 -18.6046 -1291.9889 44.8037 0.0000 0.0000 1027.3271 0.0000 1027.3271 1027.3271 0.0000 LINE MINIMIZER BRACKET: DX 0.001178 0.00260732 DU -0.0760425 0.377127 DUDX -131.108 -1.10484 293.651 PRESSURE: 1120 0 0 0 0 0 0 0 0 0 GPRESSURE: 1120 0 0 0 0 0 0 0 0 0 TIMING: 1120 CPU: 4.18662, 0.0036766/step Wall: 4.18662, 0.0036766/step, 0.000898724 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1120 121.6224 480.1385 1682.2326 9.0998 -18.6052 -1291.9595 44.8009 0.0000 0.0000 1027.3294 0.0000 1027.3294 1027.3294 0.0000 LINE MINIMIZER BRACKET: DX 0.001178 0.000260732 DU -0.0760425 0.0022451 DUDX -131.108 -1.10484 27.8385 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 121.5973 480.1671 1682.2518 9.0979 -18.6046 -1291.9858 44.8034 0.0000 0.0000 1027.3271 0.0000 1027.3271 1027.3271 0.0000 LINE MINIMIZER BRACKET: DX 0.001178 2.60732e-05 DU -0.0760425 8.11321e-06 DUDX -131.108 -1.10484 1.78724 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 121.5957 480.1691 1682.2531 9.0978 -18.6045 -1291.9887 44.8036 0.0000 0.0000 1027.3261 0.0000 1027.3261 1027.3261 0.0000 LINE MINIMIZER BRACKET: DX 1.01718e-05 1.59014e-05 DU -0.000996047 0.00100416 DUDX -1.10484 0.0226592 1.78724 LINE MINIMIZER REDUCING GRADIENT FROM 138.433 TO 0.138433 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 121.7810 480.4262 1681.8756 9.0351 -18.6165 -1291.7699 44.7589 0.0000 0.0000 1027.4904 0.0000 1027.4904 1027.4904 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00358988 DU 0 0.16425 DUDX -138.433 -138.433 233.962 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 121.5733 480.2221 1682.1039 9.0687 -18.6091 -1291.9132 44.7855 0.0000 0.0000 1027.2311 0.0000 1027.2311 1027.2311 0.0000 LINE MINIMIZER BRACKET: DX 0.00134906 0.00224082 DU -0.0949841 0.259234 DUDX -138.433 -0.821226 233.962 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 121.5802 480.2359 1682.0799 9.0646 -18.6099 -1291.8988 44.7826 0.0000 0.0000 1027.2345 0.0000 1027.2345 1027.2345 0.0000 LINE MINIMIZER BRACKET: DX 0.00134906 0.000224082 DU -0.0949841 0.00332203 DUDX -138.433 -0.821226 22.2059 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 121.5739 480.2234 1682.1015 9.0683 -18.6091 -1291.9105 44.7852 0.0000 0.0000 1027.2326 0.0000 1027.2326 1027.2326 0.0000 LINE MINIMIZER BRACKET: DX 0.00134906 2.24082e-05 DU -0.0949841 0.00148039 DUDX -138.433 -0.821226 1.47902 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 121.5734 480.2222 1682.1036 9.0687 -18.6092 -1291.9138 44.7854 0.0000 0.0000 1027.2304 0.0000 1027.2304 1027.2304 0.0000 LINE MINIMIZER BRACKET: DX 2.24082e-06 2.01674e-05 DU -0.000749188 0.00222958 DUDX -0.821226 -0.59262 1.47902 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 121.5734 480.2223 1682.1034 9.0687 -18.6091 -1291.9139 44.7854 0.0000 0.0000 1027.2302 0.0000 1027.2302 1027.2302 0.0000 LINE MINIMIZER BRACKET: DX 2.01674e-06 1.81506e-05 DU -0.000202263 0.00243184 DUDX -0.59262 -0.38465 1.47902 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 121.5735 480.2224 1682.1032 9.0686 -18.6091 -1291.9138 44.7854 0.0000 0.0000 1027.2302 0.0000 1027.2302 1027.2302 0.0000 LINE MINIMIZER BRACKET: DX 2.01674e-06 1.81506e-06 DU -0.000202263 2.54466e-06 DUDX -0.59262 -0.38465 -0.198477 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 121.5734 480.2223 1682.1034 9.0687 -18.6091 -1291.9139 44.7854 0.0000 0.0000 1027.2302 0.0000 1027.2302 1027.2302 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 172.758 TO 0.172758 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 225.0955 516.2514 1684.0700 11.1426 -18.6760 -1292.6723 44.8152 0.0000 0.0000 1170.0265 0.0000 1170.0265 1170.0265 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0314305 DU 0 142.796 DUDX -172.758 -172.758 9263.64 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 121.9764 480.9012 1682.1506 9.0444 -18.6161 -1292.0676 44.7796 0.0000 0.0000 1028.1686 0.0000 1028.1686 1028.1686 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00314305 DU 0 0.938391 DUDX -172.758 -172.758 770.351 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 121.4807 480.2992 1682.1095 9.0605 -18.6101 -1291.9400 44.7842 0.0000 0.0000 1027.1841 0.0000 1027.1841 1027.1841 0.0000 LINE MINIMIZER BRACKET: DX 0.00057603 0.00256702 DU -0.0461009 0.984491 DUDX -172.758 -0.191592 770.351 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 121.4635 480.3403 1682.1126 9.0574 -18.6109 -1291.9540 44.7837 0.0000 0.0000 1027.1926 0.0000 1027.1926 1027.1926 0.0000 LINE MINIMIZER BRACKET: DX 0.00057603 0.000256702 DU -0.0461009 0.00846802 DUDX -172.758 -0.191592 76.8579 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 121.4783 480.3031 1682.1098 9.0602 -18.6100 -1291.9425 44.7841 0.0000 0.0000 1027.1830 0.0000 1027.1830 1027.1830 0.0000 LINE MINIMIZER BRACKET: DX 2.56702e-05 0.000231032 DU -0.00104318 0.00951119 DUDX -0.191592 7.51018 76.8579 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 121.4785 480.3027 1682.1098 9.0602 -18.6100 -1291.9434 44.7841 0.0000 0.0000 1027.1820 0.0000 1027.1820 1027.1820 0.0000 LINE MINIMIZER BRACKET: DX 2.31032e-05 2.56702e-06 DU -0.00209442 0.00105124 DUDX -0.191592 6.742 7.51018 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 121.4788 480.3024 1682.1098 9.0602 -18.6101 -1291.9433 44.7841 0.0000 0.0000 1027.1819 0.0000 1027.1819 1027.1819 0.0000 LINE MINIMIZER BRACKET: DX 2.07929e-05 2.31032e-06 DU -0.00220792 0.000113503 DUDX -0.191592 6.04867 6.742 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 121.4789 480.3021 1682.1097 9.0603 -18.6101 -1291.9426 44.7841 0.0000 0.0000 1027.1824 0.0000 1027.1824 1027.1824 0.0000 LINE MINIMIZER BRACKET: DX 2.07929e-06 2.31032e-06 DU -0.000521889 0.000113503 DUDX 5.42477 6.04867 6.742 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 121.4788 480.3024 1682.1098 9.0602 -18.6101 -1291.9433 44.7841 0.0000 0.0000 1027.1819 0.0000 1027.1819 1027.1819 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 78.5072 TO 0.0785072 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 291.6220 589.0170 1691.8276 22.0145 -18.6533 -1299.1921 45.0870 0.0000 0.0000 1321.7228 0.0000 1321.7228 1321.7228 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0868776 DU 0 294.541 DUDX -78.5072 -78.5072 6858.57 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 123.4250 481.7215 1682.1771 9.1139 -18.6146 -1293.0877 44.7704 0.0000 0.0000 1029.5056 0.0000 1029.5056 1029.5056 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00868776 DU 0 2.3237 DUDX -78.5072 -78.5072 614.504 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 121.5315 480.3565 1682.1061 9.0542 -18.6110 -1292.0752 44.7821 0.0000 0.0000 1027.1442 0.0000 1027.1442 1027.1442 0.0000 LINE MINIMIZER BRACKET: DX 0.000985693 0.00770207 DU -0.0376648 2.36137 DUDX -78.5072 -1.2236 614.504 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 121.6017 480.4193 1682.1060 9.0505 -18.6113 -1292.1815 44.7806 0.0000 0.0000 1027.1653 0.0000 1027.1653 1027.1653 0.0000 LINE MINIMIZER BRACKET: DX 0.000985693 0.000770207 DU -0.0376648 0.0210959 DUDX -78.5072 -1.2236 60.3458 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 121.5373 480.3621 1682.1060 9.0537 -18.6111 -1292.0845 44.7820 0.0000 0.0000 1027.1455 0.0000 1027.1455 1027.1455 0.0000 LINE MINIMIZER BRACKET: DX 0.000985693 7.70207e-05 DU -0.0376648 0.00133157 DUDX -78.5072 -1.2236 4.93228 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 121.5321 480.3571 1682.1061 9.0542 -18.6109 -1292.0761 44.7821 0.0000 0.0000 1027.1444 0.0000 1027.1444 1027.1444 0.0000 LINE MINIMIZER BRACKET: DX 0.000985693 7.70207e-06 DU -0.0376648 0.000211657 DUDX -78.5072 -1.2236 -0.609033 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 121.5315 480.3565 1682.1061 9.0542 -18.6110 -1292.0752 44.7821 0.0000 0.0000 1027.1442 0.0000 1027.1442 1027.1442 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 58.5958 TO 0.0585958 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 219.3120 553.6704 1685.7426 12.8377 -18.6324 -1299.9395 45.0280 0.0000 0.0000 1198.0190 0.0000 1198.0190 1198.0190 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0845795 DU 0 170.875 DUDX -58.5958 -58.5958 4085.96 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 122.9035 481.4536 1682.0000 9.1154 -18.6132 -1293.2289 44.7732 0.0000 0.0000 1028.4037 0.0000 1028.4037 1028.4037 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00845795 DU 0 1.25948 DUDX -58.5958 -58.5958 356.725 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 121.6115 480.4241 1682.0843 9.0602 -18.6113 -1292.2376 44.7804 0.0000 0.0000 1027.1117 0.0000 1027.1117 1027.1117 0.0000 LINE MINIMIZER BRACKET: DX 0.00119418 0.00726377 DU -0.0324545 1.29194 DUDX -58.5958 -1.44483 356.725 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 121.6783 480.4812 1682.0724 9.0634 -18.6113 -1292.3414 44.7795 0.0000 0.0000 1027.1221 0.0000 1027.1221 1027.1221 0.0000 LINE MINIMIZER BRACKET: DX 0.00119418 0.000726377 DU -0.0324545 0.0103636 DUDX -58.5958 -1.44483 34.3847 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 121.6176 480.4294 1682.0831 9.0605 -18.6112 -1292.2491 44.7803 0.0000 0.0000 1027.1105 0.0000 1027.1105 1027.1105 0.0000 LINE MINIMIZER BRACKET: DX 7.26377e-05 0.00065374 DU -0.0012404 0.011604 DUDX -1.44483 2.139 34.3847 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 121.6170 480.4289 1682.0832 9.0605 -18.6113 -1292.2478 44.7803 0.0000 0.0000 1027.1108 0.0000 1027.1108 1027.1108 0.0000 LINE MINIMIZER BRACKET: DX 7.26377e-06 0.00065374 DU -0.000310902 0.011604 DUDX 1.78022 2.139 34.3847 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 121.6176 480.4294 1682.0831 9.0605 -18.6112 -1292.2491 44.7803 0.0000 0.0000 1027.1105 0.0000 1027.1105 1027.1105 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 53.2003 TO 0.0532003 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 163.3597 525.3599 1681.9043 11.6494 -18.6600 -1295.2903 44.9220 0.0000 0.0000 1113.2450 0.0000 1113.2450 1113.2450 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0624785 DU 0 86.1345 DUDX -53.2003 -53.2003 2806.46 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 121.6128 481.8279 1681.7830 9.0983 -18.6160 -1292.8084 44.7715 0.0000 0.0000 1027.6692 0.0000 1027.6692 1027.6692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00624785 DU 0 0.558689 DUDX -53.2003 -53.2003 232.116 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 121.5468 480.6346 1682.0227 9.0647 -18.6119 -1292.3552 44.7783 0.0000 0.0000 1027.0799 0.0000 1027.0799 1027.0799 0.0000 LINE MINIMIZER BRACKET: DX 0.00116528 0.00508257 DU -0.0306378 0.589327 DUDX -53.2003 -0.702872 232.116 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 121.5257 480.7335 1681.9968 9.0666 -18.6125 -1292.4027 44.7775 0.0000 0.0000 1027.0850 0.0000 1027.0850 1027.0850 0.0000 LINE MINIMIZER BRACKET: DX 0.00116528 0.000508257 DU -0.0306378 0.00509596 DUDX -53.2003 -0.702872 22.578 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 121.5444 480.6443 1682.0201 9.0648 -18.6120 -1292.3605 44.7782 0.0000 0.0000 1027.0793 0.0000 1027.0793 1027.0793 0.0000 LINE MINIMIZER BRACKET: DX 5.08257e-05 0.000457431 DU -0.000592522 0.00568848 DUDX -0.702872 1.62381 22.578 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 121.5446 480.6433 1682.0203 9.0648 -18.6120 -1292.3598 44.7782 0.0000 0.0000 1027.0795 0.0000 1027.0795 1027.0795 0.0000 LINE MINIMIZER BRACKET: DX 5.08257e-06 0.000457431 DU -0.000222215 0.00568848 DUDX 1.39114 1.62381 22.578 PRESSURE: 1160 0 0 0 0 0 0 0 0 0 GPRESSURE: 1160 0 0 0 0 0 0 0 0 0 TIMING: 1160 CPU: 4.33294, 0.00365787/step Wall: 4.33294, 0.00365787/step, 0.000853503 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1160 121.5444 480.6443 1682.0201 9.0648 -18.6120 -1292.3605 44.7782 0.0000 0.0000 1027.0793 0.0000 1027.0793 1027.0793 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 50.905 TO 0.050905 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 154.3511 503.8827 1680.4421 10.8636 -18.6257 -1293.9092 44.8406 0.0000 0.0000 1081.8453 0.0000 1081.8453 1081.8453 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0490501 DU 0 54.766 DUDX -50.905 -50.905 2284.37 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 121.8718 481.2530 1681.7054 9.0918 -18.6135 -1292.6757 44.7679 0.0000 0.0000 1027.4008 0.0000 1027.4008 1027.4008 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00490501 DU 0 0.321489 DUDX -50.905 -50.905 182.018 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 121.5601 480.7434 1681.9487 9.0680 -18.6126 -1292.4295 44.7757 0.0000 0.0000 1027.0538 0.0000 1027.0538 1027.0538 0.0000 LINE MINIMIZER BRACKET: DX 0.00107211 0.00383291 DU -0.0255249 0.347014 DUDX -50.905 -0.247188 182.018 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 121.5733 480.7839 1681.9234 9.0695 -18.6127 -1292.4568 44.7748 0.0000 0.0000 1027.0554 0.0000 1027.0554 1027.0554 0.0000 LINE MINIMIZER BRACKET: DX 0.00107211 0.000383291 DU -0.0255249 0.00160888 DUDX -50.905 -0.247188 17.978 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 121.5613 480.7473 1681.9461 9.0682 -18.6127 -1292.4337 44.7756 0.0000 0.0000 1027.0521 0.0000 1027.0521 1027.0521 0.0000 LINE MINIMIZER BRACKET: DX 3.83291e-05 0.000344962 DU -0.00167442 0.0032833 DUDX -0.247188 1.57532 17.978 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 121.5611 480.7469 1681.9464 9.0682 -18.6127 -1292.4343 44.7756 0.0000 0.0000 1027.0513 0.0000 1027.0513 1027.0513 0.0000 LINE MINIMIZER BRACKET: DX 3.44962e-05 3.83291e-06 DU -0.0025156 0.000841182 DUDX -0.247188 1.39241 1.57532 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 121.5610 480.7466 1681.9466 9.0681 -18.6126 -1292.4341 44.7756 0.0000 0.0000 1027.0513 0.0000 1027.0513 1027.0513 0.0000 LINE MINIMIZER BRACKET: DX 3.44962e-06 3.83291e-06 DU -1.50351e-06 0.000841182 DUDX 1.22804 1.39241 1.57532 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 121.5611 480.7469 1681.9464 9.0682 -18.6127 -1292.4343 44.7756 0.0000 0.0000 1027.0513 0.0000 1027.0513 1027.0513 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 48.8116 TO 0.0488116 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 141.0880 497.2310 1680.8304 9.8669 -18.6305 -1292.4435 44.7885 0.0000 0.0000 1062.7308 0.0000 1062.7308 1062.7308 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0400204 DU 0 35.6796 DUDX -48.8116 -48.8116 1831.71 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 121.5858 481.2129 1681.7442 9.0828 -18.6141 -1292.5421 44.7644 0.0000 0.0000 1027.2339 0.0000 1027.2339 1027.2339 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00400204 DU 0 0.182679 DUDX -48.8116 -48.8116 139.248 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 121.5264 480.8418 1681.8924 9.0706 -18.6130 -1292.4649 44.7724 0.0000 0.0000 1027.0258 0.0000 1027.0258 1027.0258 0.0000 LINE MINIMIZER BRACKET: DX 0.00103404 0.00296801 DU -0.0254951 0.208175 DUDX -48.8116 -0.29846 139.248 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 121.5217 480.8724 1681.8771 9.0715 -18.6131 -1292.4707 44.7716 0.0000 0.0000 1027.0305 0.0000 1027.0305 1027.0305 0.0000 LINE MINIMIZER BRACKET: DX 0.00103404 0.000296801 DU -0.0254951 0.00470173 DUDX -48.8116 -0.29846 13.6535 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 121.5258 480.8448 1681.8909 9.0707 -18.6130 -1292.4646 44.7723 0.0000 0.0000 1027.0270 0.0000 1027.0270 1027.0270 0.0000 LINE MINIMIZER BRACKET: DX 0.00103404 2.96801e-05 DU -0.0254951 0.00120275 DUDX -48.8116 -0.29846 1.09617 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 121.5263 480.8421 1681.8923 9.0706 -18.6130 -1292.4646 44.7724 0.0000 0.0000 1027.0262 0.0000 1027.0262 1027.0262 0.0000 LINE MINIMIZER BRACKET: DX 0.00103404 2.96801e-06 DU -0.0254951 0.00045072 DUDX -48.8116 -0.29846 -0.158635 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 121.5264 480.8418 1681.8924 9.0706 -18.6130 -1292.4649 44.7724 0.0000 0.0000 1027.0258 0.0000 1027.0258 1027.0258 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 40.7744 TO 0.0407744 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 132.0880 488.5616 1681.9796 9.7352 -18.6400 -1290.8159 44.7102 0.0000 0.0000 1047.6187 0.0000 1047.6187 1047.6187 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0388601 DU 0 20.593 DUDX -40.7744 -40.7744 1101.48 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 121.4794 480.9539 1681.8193 9.0718 -18.6155 -1292.3753 44.7568 0.0000 0.0000 1027.0905 0.0000 1027.0905 1027.0905 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00388601 DU 0 0.0647216 DUDX -40.7744 -40.7744 73.2268 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 121.4817 480.8648 1681.8645 9.0694 -18.6141 -1292.4329 44.7667 0.0000 0.0000 1027.0000 0.0000 1027.0000 1027.0000 0.0000 LINE MINIMIZER BRACKET: DX 0.00137952 0.00250649 DU -0.0257303 0.0904519 DUDX -40.7744 -0.327168 73.2268 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 121.4769 480.8710 1681.8597 9.0694 -18.6141 -1292.4281 44.7656 0.0000 0.0000 1027.0002 0.0000 1027.0002 1027.0002 0.0000 LINE MINIMIZER BRACKET: DX 0.00137952 0.000250649 DU -0.0257303 0.000213993 DUDX -40.7744 -0.327168 7.02907 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 121.4810 480.8656 1681.8638 9.0694 -18.6142 -1292.4333 44.7665 0.0000 0.0000 1026.9988 0.0000 1026.9988 1026.9988 0.0000 LINE MINIMIZER BRACKET: DX 3.47205e-05 0.000215929 DU -0.00121628 0.00143028 DUDX -0.327168 0.692594 7.02907 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 121.4810 480.8655 1681.8639 9.0694 -18.6142 -1292.4333 44.7665 0.0000 0.0000 1026.9989 0.0000 1026.9989 1026.9989 0.0000 LINE MINIMIZER BRACKET: DX 3.47205e-06 0.000215929 DU -7.46642e-05 0.00143028 DUDX 0.591936 0.692594 7.02907 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 121.4810 480.8656 1681.8638 9.0694 -18.6142 -1292.4333 44.7665 0.0000 0.0000 1026.9988 0.0000 1026.9988 1026.9988 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 53.2137 TO 0.0532137 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 127.3327 484.9099 1681.9569 9.5121 -18.6552 -1289.5370 44.6695 0.0000 0.0000 1040.1888 0.0000 1040.1888 1040.1888 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0251701 DU 0 13.19 DUDX -53.2137 -53.2137 1102.95 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 121.3780 480.8249 1681.8146 9.0686 -18.6185 -1292.2073 44.7488 0.0000 0.0000 1027.0092 0.0000 1027.0092 1027.0092 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00251701 DU 0 0.0103693 DUDX -53.2137 -53.2137 61.9987 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 121.4143 480.8344 1681.8395 9.0678 -18.6160 -1292.3289 44.7581 0.0000 0.0000 1026.9690 0.0000 1026.9690 1026.9690 0.0000 LINE MINIMIZER BRACKET: DX 0.00116808 0.00134894 DU -0.0297715 0.0401408 DUDX -53.2137 0.230395 61.9987 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 121.4194 480.8365 1681.8418 9.0678 -18.6160 -1292.3397 44.7589 0.0000 0.0000 1026.9688 0.0000 1026.9688 1026.9688 0.0000 LINE MINIMIZER BRACKET: DX 0.00105127 0.000116808 DU -0.0300562 0.000284651 DUDX -53.2137 -5.11681 0.230395 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 121.4176 480.8358 1681.8410 9.0678 -18.6160 -1292.3347 44.7586 0.0000 0.0000 1026.9702 0.0000 1026.9702 1026.9702 0.0000 LINE MINIMIZER BRACKET: DX 0.00105127 3.95621e-05 DU -0.0300562 0.0014014 DUDX -53.2137 -5.11681 -3.30664 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 121.4194 480.8365 1681.8418 9.0678 -18.6160 -1292.3397 44.7589 0.0000 0.0000 1026.9688 0.0000 1026.9688 1026.9688 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 52.7727 TO 0.0527727 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 127.6217 485.3544 1681.2466 9.4163 -18.6658 -1290.0123 44.6459 0.0000 0.0000 1039.6069 0.0000 1039.6069 1039.6069 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0247332 DU 0 12.6381 DUDX -52.7727 -52.7727 1075.85 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 121.2900 480.9159 1681.7365 9.0731 -18.6212 -1292.1589 44.7405 0.0000 0.0000 1026.9760 0.0000 1026.9760 1026.9760 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00247332 DU 0 0.00721141 DUDX -52.7727 -52.7727 59.8484 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 121.3373 480.8638 1681.7907 9.0695 -18.6181 -1292.2568 44.7500 0.0000 0.0000 1026.9365 0.0000 1026.9365 1026.9365 0.0000 LINE MINIMIZER BRACKET: DX 0.00117191 0.00130141 DU -0.0322344 0.0394458 DUDX -52.7727 0.57681 59.8484 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 121.3439 480.8603 1681.7957 9.0693 -18.6179 -1292.2653 44.7509 0.0000 0.0000 1026.9369 0.0000 1026.9369 1026.9369 0.0000 LINE MINIMIZER BRACKET: DX 0.000117191 0.00130141 DU -0.00038029 0.0394458 DUDX -4.76177 0.57681 59.8484 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 121.3380 480.8635 1681.7912 9.0695 -18.6180 -1292.2559 44.7501 0.0000 0.0000 1026.9383 0.0000 1026.9383 1026.9383 0.0000 LINE MINIMIZER BRACKET: DX 1.17191e-05 0.00130141 DU -0.00180401 0.0394458 DUDX 0.0419032 0.57681 59.8484 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 121.3373 480.8638 1681.7907 9.0695 -18.6181 -1292.2568 44.7500 0.0000 0.0000 1026.9365 0.0000 1026.9365 1026.9365 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 58.9701 TO 0.0589701 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 126.6321 481.6942 1681.1548 9.5032 -18.6719 -1290.9840 44.6119 0.0000 0.0000 1033.9402 0.0000 1033.9402 1033.9402 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0182374 DU 0 7.00368 DUDX -58.9701 -58.9701 827.247 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 121.5215 480.6785 1681.6878 9.0881 -18.6236 -1292.1718 44.7301 0.0000 0.0000 1026.9105 0.0000 1026.9105 1026.9105 0.0000 LINE MINIMIZER BRACKET: DX 0.00182374 0.0164137 DU -0.0259843 7.02967 DUDX -58.9701 29.5279 827.247 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 121.4508 480.7343 1681.7216 9.0812 -18.6219 -1292.1986 44.7366 0.0000 0.0000 1026.9041 0.0000 1026.9041 1026.9041 0.0000 LINE MINIMIZER BRACKET: DX 0.00120866 0.000615081 DU -0.0324312 0.00644689 DUDX -58.9701 -0.32675 29.5279 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 121.4575 480.7284 1681.7182 9.0819 -18.6222 -1292.1978 44.7360 0.0000 0.0000 1026.9020 0.0000 1026.9020 1026.9020 0.0000 LINE MINIMIZER BRACKET: DX 6.15081e-05 0.000553573 DU -0.00213806 0.00858495 DUDX -0.32675 2.66157 29.5279 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 121.4568 480.7290 1681.7185 9.0818 -18.6221 -1292.1962 44.7360 0.0000 0.0000 1026.9039 0.0000 1026.9039 1026.9039 0.0000 LINE MINIMIZER BRACKET: DX 6.15081e-06 0.000553573 DU -0.00194047 0.00858495 DUDX 2.36104 2.66157 29.5279 PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 TIMING: 1200 CPU: 4.47943, 0.00366228/step Wall: 4.47943, 0.00366228/step, 0.000813839 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1200 121.4575 480.7284 1681.7182 9.0819 -18.6222 -1292.1978 44.7360 0.0000 0.0000 1026.9019 0.0000 1026.9019 1026.9019 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 60.906 TO 0.060906 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 127.3610 480.4277 1681.4920 9.4352 -18.6765 -1291.1066 44.5885 0.0000 0.0000 1033.5213 0.0000 1033.5213 1033.5213 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0158491 DU 0 6.61938 DUDX -60.906 -60.906 897.616 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 121.6642 480.4852 1681.6664 9.1020 -18.6276 -1292.1257 44.7158 0.0000 0.0000 1026.8803 0.0000 1026.8803 1026.8803 0.0000 LINE MINIMIZER BRACKET: DX 0.00158491 0.0142642 DU -0.0216858 6.64107 DUDX -60.906 34.5781 897.616 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 121.5804 480.5669 1681.6842 9.0944 -18.6257 -1292.1517 44.7229 0.0000 0.0000 1026.8714 0.0000 1026.8714 1026.8714 0.0000 LINE MINIMIZER BRACKET: DX 0.00101713 0.000567783 DU -0.0305316 0.00884576 DUDX -60.906 0.361189 34.5781 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 121.5665 480.5822 1681.6875 9.0931 -18.6255 -1292.1564 44.7242 0.0000 0.0000 1026.8716 0.0000 1026.8716 1026.8716 0.0000 LINE MINIMIZER BRACKET: DX 0.000101713 0.000567783 DU -0.000159545 0.00884576 DUDX -5.76769 0.361189 34.5781 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 121.5790 480.5684 1681.6846 9.0943 -18.6256 -1292.1527 44.7230 0.0000 0.0000 1026.8710 0.0000 1026.8710 1026.8710 0.0000 LINE MINIMIZER BRACKET: DX 9.15417e-05 1.01713e-05 DU -0.000603821 0.000444276 DUDX -5.76769 -0.251024 0.361189 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 121.5791 480.5683 1681.6845 9.0943 -18.6256 -1292.1523 44.7230 0.0000 0.0000 1026.8713 0.0000 1026.8713 1026.8713 0.0000 LINE MINIMIZER BRACKET: DX 9.15417e-05 1.01713e-06 DU -0.000603821 0.000346767 DUDX -5.76769 -0.251024 -0.188246 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 121.5790 480.5684 1681.6846 9.0943 -18.6256 -1292.1527 44.7230 0.0000 0.0000 1026.8710 0.0000 1026.8710 1026.8710 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 52.4813 TO 0.0524813 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 125.5122 480.7911 1681.7243 9.3289 -18.6561 -1290.2763 44.5922 0.0000 0.0000 1033.0163 0.0000 1033.0163 1033.0163 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0177727 DU 0 6.14531 DUDX -52.4813 -52.4813 745.829 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 121.6306 480.3805 1681.6608 9.0981 -18.6287 -1291.9984 44.7050 0.0000 0.0000 1026.8477 0.0000 1026.8477 1026.8477 0.0000 LINE MINIMIZER BRACKET: DX 0.00177727 0.0159954 DU -0.0232607 6.16857 DUDX -52.4813 26.9871 745.829 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 121.6047 480.4385 1681.6681 9.0963 -18.6277 -1292.0523 44.7109 0.0000 0.0000 1026.8387 0.0000 1026.8387 1026.8387 0.0000 LINE MINIMIZER BRACKET: DX 0.00117885 0.000598419 DU -0.032295 0.00903437 DUDX -52.4813 0.221239 26.9871 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 121.6007 480.4506 1681.6696 9.0960 -18.6275 -1292.0614 44.7121 0.0000 0.0000 1026.8402 0.0000 1026.8402 1026.8402 0.0000 LINE MINIMIZER BRACKET: DX 0.000117885 0.000598419 DU -0.00151927 0.00903437 DUDX -5.0521 0.221239 26.9871 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 121.6043 480.4397 1681.6683 9.0963 -18.6277 -1292.0524 44.7110 0.0000 0.0000 1026.8394 0.0000 1026.8394 1026.8394 0.0000 LINE MINIMIZER BRACKET: DX 1.17885e-05 0.000598419 DU -0.000773809 0.00903437 DUDX -0.308074 0.221239 26.9871 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 121.6047 480.4387 1681.6681 9.0963 -18.6277 -1292.0524 44.7109 0.0000 0.0000 1026.8386 0.0000 1026.8386 1026.8386 0.0000 LINE MINIMIZER BRACKET: DX 1.06096e-05 1.17885e-06 DU -0.000847929 7.41195e-05 DUDX -0.308074 0.167901 0.221239 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 121.6047 480.4388 1681.6681 9.0963 -18.6277 -1292.0525 44.7109 0.0000 0.0000 1026.8386 0.0000 1026.8386 1026.8386 0.0000 LINE MINIMIZER BRACKET: DX 1.06096e-06 1.17885e-06 DU -1.16436e-05 7.41195e-05 DUDX 0.120602 0.167901 0.221239 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 121.6047 480.4387 1681.6681 9.0963 -18.6277 -1292.0524 44.7109 0.0000 0.0000 1026.8386 0.0000 1026.8386 1026.8386 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 48.4688 TO 0.0484688 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 124.6261 480.7787 1681.5713 9.2613 -18.6632 -1290.2294 44.5886 0.0000 0.0000 1031.9334 0.0000 1031.9334 1031.9334 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0175957 DU 0 5.09479 DUDX -48.4688 -48.4688 628.332 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 121.6393 480.2841 1681.6318 9.0923 -18.6315 -1291.8943 44.6942 0.0000 0.0000 1026.8159 0.0000 1026.8159 1026.8159 0.0000 LINE MINIMIZER BRACKET: DX 0.00175957 0.0158361 DU -0.0226734 5.11746 DUDX -48.4688 19.1084 628.332 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 121.6228 480.3259 1681.6421 9.0930 -18.6303 -1291.9423 44.6991 0.0000 0.0000 1026.8103 0.0000 1026.8103 1026.8103 0.0000 LINE MINIMIZER BRACKET: DX 0.00123412 0.000525447 DU -0.0283331 0.00565977 DUDX -48.4688 -1.07475 19.1084 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 121.6242 480.3215 1681.6410 9.0929 -18.6305 -1291.9376 44.6986 0.0000 0.0000 1026.8102 0.0000 1026.8102 1026.8102 0.0000 LINE MINIMIZER BRACKET: DX 5.25447e-05 0.000472902 DU -9.98699e-05 0.00575964 DUDX -1.07475 0.945287 19.1084 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 121.6239 480.3222 1681.6412 9.0929 -18.6304 -1291.9381 44.6987 0.0000 0.0000 1026.8105 0.0000 1026.8105 1026.8105 0.0000 LINE MINIMIZER BRACKET: DX 8.7264e-06 0.000472902 DU -0.000321221 0.00575964 DUDX 0.609397 0.945287 19.1084 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 121.6242 480.3215 1681.6410 9.0929 -18.6305 -1291.9376 44.6986 0.0000 0.0000 1026.8102 0.0000 1026.8102 1026.8102 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 48.9014 TO 0.0489014 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 122.7735 480.4553 1681.3944 9.4176 -18.6851 -1289.0702 44.5653 0.0000 0.0000 1030.8508 0.0000 1030.8508 1030.8508 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0159548 DU 0 4.04065 DUDX -48.9014 -48.9014 556.532 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 121.5131 480.1861 1681.5965 9.1137 -18.6361 -1291.6745 44.6814 0.0000 0.0000 1026.7801 0.0000 1026.7801 1026.7801 0.0000 LINE MINIMIZER BRACKET: DX 0.00159548 0.0143593 DU -0.03001 4.07066 DUDX -48.9014 11.4273 556.532 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 121.5303 480.2091 1681.6046 9.1096 -18.6351 -1291.7258 44.6846 0.0000 0.0000 1026.7772 0.0000 1026.7772 1026.7772 0.0000 LINE MINIMIZER BRACKET: DX 0.00129399 0.000301488 DU -0.0329441 0.00293408 DUDX -48.9014 0.0262144 11.4273 LINE MINIMIZER REDUCING GRADIENT FROM 54.8192 TO 0.0548192 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 123.1421 479.7190 1681.3503 9.3783 -18.6843 -1288.3779 44.5423 0.0000 0.0000 1031.0698 0.0000 1031.0698 1031.0698 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0136658 DU 0 4.29256 DUDX -54.8192 -54.8192 684.672 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 121.4355 480.0168 1681.5608 9.1242 -18.6399 -1291.4115 44.6669 0.0000 0.0000 1026.7527 0.0000 1026.7527 1026.7527 0.0000 LINE MINIMIZER BRACKET: DX 0.00136658 0.0122992 DU -0.0244747 4.31703 DUDX -54.8192 18.7064 684.672 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 121.4543 480.0629 1681.5716 9.1202 -18.6390 -1291.4912 44.6713 0.0000 0.0000 1026.7502 0.0000 1026.7502 1026.7502 0.0000 LINE MINIMIZER BRACKET: DX 0.0010175 0.000349081 DU -0.0269883 0.00251359 DUDX -54.8192 -0.0817921 18.7064 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 121.4523 480.0582 1681.5705 9.1206 -18.6390 -1291.4821 44.6709 0.0000 0.0000 1026.7514 0.0000 1026.7514 1026.7514 0.0000 LINE MINIMIZER BRACKET: DX 0.0010175 3.49081e-05 DU -0.0269883 0.00114607 DUDX -54.8192 -0.0817921 1.79669 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 121.4541 480.0624 1681.5715 9.1203 -18.6389 -1291.4892 44.6713 0.0000 0.0000 1026.7515 0.0000 1026.7515 1026.7515 0.0000 LINE MINIMIZER BRACKET: DX 0.0010175 3.49081e-06 DU -0.0269883 0.00123864 DUDX -54.8192 -0.0817921 0.10585 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 121.4543 480.0628 1681.5716 9.1202 -18.6390 -1291.4910 44.6713 0.0000 0.0000 1026.7503 0.0000 1026.7503 1026.7503 0.0000 LINE MINIMIZER BRACKET: DX 0.0010175 3.49081e-07 DU -0.0269883 7.47582e-05 DUDX -54.8192 -0.0817921 -0.0635038 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 121.4543 480.0629 1681.5716 9.1202 -18.6390 -1291.4912 44.6713 0.0000 0.0000 1026.7502 0.0000 1026.7502 1026.7502 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 49.0818 TO 0.0490818 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 121.9587 481.4701 1681.2036 9.0338 -18.6857 -1289.2349 44.5328 0.0000 0.0000 1030.2784 0.0000 1030.2784 1030.2784 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0143851 DU 0 3.52821 DUDX -49.0818 -49.0818 540.567 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 121.2987 480.0788 1681.5174 9.0992 -18.6436 -1291.2830 44.6544 0.0000 0.0000 1026.7220 0.0000 1026.7220 1026.7220 0.0000 LINE MINIMIZER BRACKET: DX 0.00143851 0.0129466 DU -0.0282369 3.55644 DUDX -49.0818 9.69752 540.567 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 121.3213 480.0743 1681.5261 9.1025 -18.6427 -1291.3157 44.6572 0.0000 0.0000 1026.7229 0.0000 1026.7229 1026.7229 0.0000 LINE MINIMIZER BRACKET: DX 0.000237837 0.0129466 DU -0.000921757 3.55644 DUDX -0.0245532 9.69752 540.567 LINE MINIMIZER REDUCING GRADIENT FROM 51.6924 TO 0.0516924 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 122.7205 481.6637 1680.9829 8.9050 -18.6721 -1290.2099 44.5247 0.0000 0.0000 1029.9149 0.0000 1029.9149 1029.9149 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0129359 DU 0 3.19198 DUDX -51.6924 -51.6924 546.7 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 121.2612 480.1267 1681.4573 9.0742 -18.6456 -1291.2210 44.6411 0.0000 0.0000 1026.6938 0.0000 1026.6938 1026.6938 0.0000 LINE MINIMIZER BRACKET: DX 0.00129359 0.0116423 DU -0.0290571 3.22104 DUDX -51.6924 7.96095 546.7 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 121.2665 480.1185 1681.4661 9.0778 -18.6456 -1291.2343 44.6431 0.0000 0.0000 1026.6921 0.0000 1026.6921 1026.6921 0.0000 LINE MINIMIZER BRACKET: DX 0.00112434 0.000169249 DU -0.0307895 0.00173244 DUDX -51.6924 0.158771 7.96095 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 121.2705 480.1133 1681.4720 9.0802 -18.6452 -1291.2439 44.6445 0.0000 0.0000 1026.6913 0.0000 1026.6913 1026.6913 0.0000 LINE MINIMIZER BRACKET: DX 0.00101191 0.000112434 DU -0.0315576 0.000768085 DUDX -51.6924 -5.02867 0.158771 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 121.2696 480.1143 1681.4707 9.0797 -18.6453 -1291.2430 44.6442 0.0000 0.0000 1026.6904 0.0000 1026.6904 1026.6904 0.0000 LINE MINIMIZER BRACKET: DX 2.3836e-05 8.85981e-05 DU -0.000946084 0.00171417 DUDX -5.02867 -3.92804 0.158771 PRESSURE: 1240 0 0 0 0 0 0 0 0 0 GPRESSURE: 1240 0 0 0 0 0 0 0 0 0 TIMING: 1240 CPU: 4.62608, 0.00366617/step Wall: 4.62608, 0.00366617/step, 0.00077397 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1240 121.2693 480.1148 1681.4703 9.0795 -18.6453 -1291.2426 44.6441 0.0000 0.0000 1026.6901 0.0000 1026.6901 1026.6901 0.0000 LINE MINIMIZER BRACKET: DX 8.85981e-06 7.97383e-05 DU -0.000315508 0.00202968 DUDX -3.92804 -3.52121 0.158771 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 121.2690 480.1151 1681.4699 9.0794 -18.6453 -1291.2404 44.6440 0.0000 0.0000 1026.6917 0.0000 1026.6917 1026.6917 0.0000 LINE MINIMIZER BRACKET: DX 8.85981e-06 7.97383e-06 DU -0.000315508 0.00163049 DUDX -3.92804 -3.52121 -3.15189 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 121.2693 480.1148 1681.4703 9.0795 -18.6453 -1291.2426 44.6441 0.0000 0.0000 1026.6901 0.0000 1026.6901 1026.6901 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 56.7376 TO 0.0567376 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 123.5042 480.9131 1681.0310 9.1134 -18.6667 -1290.8719 44.5176 0.0000 0.0000 1029.5407 0.0000 1029.5407 1029.5407 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0119977 DU 0 2.85058 DUDX -56.7376 -56.7376 532.487 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 121.3245 480.0893 1681.4112 9.0720 -18.6474 -1291.2198 44.6288 0.0000 0.0000 1026.6585 0.0000 1026.6585 1026.6585 0.0000 LINE MINIMIZER BRACKET: DX 0.00119977 0.010798 DU -0.0315892 2.88217 DUDX -56.7376 1.93269 532.487 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 121.3173 480.0908 1681.4170 9.0727 -18.6474 -1291.2225 44.6303 0.0000 0.0000 1026.6581 0.0000 1026.6581 1026.6581 0.0000 LINE MINIMIZER BRACKET: DX 0.0010798 0.000119977 DU -0.031968 0.000378765 DUDX -56.7376 -3.93741 1.93269 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 121.3193 480.0903 1681.4154 9.0725 -18.6474 -1291.2182 44.6298 0.0000 0.0000 1026.6617 0.0000 1026.6617 1026.6617 0.0000 LINE MINIMIZER BRACKET: DX 0.0010798 3.3294e-05 DU -0.031968 0.00358281 DUDX -56.7376 -3.93741 -2.30775 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 121.3173 480.0908 1681.4170 9.0727 -18.6474 -1291.2225 44.6303 0.0000 0.0000 1026.6581 0.0000 1026.6581 1026.6581 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 46.6577 TO 0.0466577 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 123.0289 481.4426 1681.2894 9.3907 -18.6794 -1291.1307 44.5308 0.0000 0.0000 1029.8723 0.0000 1029.8723 1029.8723 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0139122 DU 0 3.21419 DUDX -46.6577 -46.6577 508.844 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 121.3086 480.1032 1681.3893 9.0915 -18.6506 -1291.2263 44.6177 0.0000 0.0000 1026.6333 0.0000 1026.6333 1026.6333 0.0000 LINE MINIMIZER BRACKET: DX 0.00139122 0.0125209 DU -0.024792 3.23898 DUDX -46.6577 8.85067 508.844 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 121.3073 480.0993 1681.3937 9.0882 -18.6500 -1291.2257 44.6197 0.0000 0.0000 1026.6324 0.0000 1026.6324 1026.6324 0.0000 LINE MINIMIZER BRACKET: DX 0.00116038 0.000230834 DU -0.0257178 0.000925777 DUDX -46.6577 -0.357556 8.85067 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 121.3073 480.0996 1681.3932 9.0885 -18.6499 -1291.2256 44.6195 0.0000 0.0000 1026.6327 0.0000 1026.6327 1026.6327 0.0000 LINE MINIMIZER BRACKET: DX 0.00116038 2.30834e-05 DU -0.0257178 0.000286896 DUDX -46.6577 -0.357556 0.563859 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 121.3073 480.0993 1681.3936 9.0882 -18.6500 -1291.2254 44.6197 0.0000 0.0000 1026.6327 0.0000 1026.6327 1026.6327 0.0000 LINE MINIMIZER BRACKET: DX 0.00116038 2.30834e-06 DU -0.0257178 0.000314798 DUDX -46.6577 -0.357556 -0.266446 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 121.3073 480.0993 1681.3937 9.0882 -18.6500 -1291.2257 44.6197 0.0000 0.0000 1026.6324 0.0000 1026.6324 1026.6324 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 39.5247 TO 0.0395247 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 122.8711 481.7165 1681.0923 9.4215 -18.6708 -1291.5307 44.5535 0.0000 0.0000 1029.4534 0.0000 1029.4534 1029.4534 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0145907 DU 0 2.82103 DUDX -39.5247 -39.5247 427.33 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 121.2941 480.1634 1681.3509 9.1105 -18.6519 -1291.2686 44.6107 0.0000 0.0000 1026.6092 0.0000 1026.6092 1026.6092 0.0000 LINE MINIMIZER BRACKET: DX 0.00145907 0.0131316 DU -0.023238 2.84426 DUDX -39.5247 6.88318 427.33 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 121.2937 480.1524 1681.3572 9.1070 -18.6517 -1291.2642 44.6120 0.0000 0.0000 1026.6064 0.0000 1026.6064 1026.6064 0.0000 LINE MINIMIZER BRACKET: DX 0.00123892 0.000220148 DU -0.0260001 0.00276209 DUDX -39.5247 -0.122427 6.88318 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 121.2937 480.1534 1681.3566 9.1073 -18.6518 -1291.2628 44.6119 0.0000 0.0000 1026.6083 0.0000 1026.6083 1026.6083 0.0000 LINE MINIMIZER BRACKET: DX 0.00123892 2.20148e-05 DU -0.0260001 0.00189202 DUDX -39.5247 -0.122427 0.575945 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 121.2937 480.1525 1681.3571 9.1070 -18.6517 -1291.2636 44.6120 0.0000 0.0000 1026.6070 0.0000 1026.6070 1026.6070 0.0000 LINE MINIMIZER BRACKET: DX 0.00123892 2.20148e-06 DU -0.0260001 0.000595716 DUDX -39.5247 -0.122427 -0.0529267 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 121.2937 480.1524 1681.3572 9.1070 -18.6517 -1291.2642 44.6120 0.0000 0.0000 1026.6064 0.0000 1026.6064 1026.6064 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 43.8189 TO 0.0438189 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 122.4404 481.3549 1680.9476 9.3286 -18.6708 -1291.2763 44.5597 0.0000 0.0000 1028.6841 0.0000 1028.6841 1028.6841 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0124956 DU 0 2.07766 DUDX -43.8189 -43.8189 377.036 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 121.2761 480.2050 1681.3030 9.1209 -18.6541 -1291.2765 44.6043 0.0000 0.0000 1026.5788 0.0000 1026.5788 1026.5788 0.0000 LINE MINIMIZER BRACKET: DX 0.00130312 0.0111925 DU -0.0276251 2.10529 DUDX -43.8189 -0.111183 377.036 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 121.2866 480.2636 1681.2585 9.1346 -18.6558 -1291.2865 44.5981 0.0000 0.0000 1026.5991 0.0000 1026.5991 1026.5991 0.0000 LINE MINIMIZER BRACKET: DX 0.00130312 0.00111925 DU -0.0276251 0.0203459 DUDX -43.8189 -0.111183 37.44 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 121.2761 480.2103 1681.2984 9.1222 -18.6541 -1291.2775 44.6036 0.0000 0.0000 1026.5791 0.0000 1026.5791 1026.5791 0.0000 LINE MINIMIZER BRACKET: DX 0.00130312 0.000111925 DU -0.0276251 0.000332522 DUDX -43.8189 -0.111183 3.64373 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 121.2761 480.2055 1681.3025 9.1211 -18.6541 -1291.2764 44.6042 0.0000 0.0000 1026.5790 0.0000 1026.5790 1026.5790 0.0000 LINE MINIMIZER BRACKET: DX 0.00130312 1.11925e-05 DU -0.0276251 0.000244197 DUDX -43.8189 -0.111183 0.26479 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 121.2761 480.2050 1681.3029 9.1210 -18.6541 -1291.2759 44.6043 0.0000 0.0000 1026.5793 0.0000 1026.5793 1026.5793 0.0000 LINE MINIMIZER BRACKET: DX 0.00130312 1.11925e-06 DU -0.0276251 0.000530204 DUDX -43.8189 -0.111183 -0.0732484 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 121.2761 480.2050 1681.3030 9.1209 -18.6541 -1291.2765 44.6043 0.0000 0.0000 1026.5788 0.0000 1026.5788 1026.5788 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 55.6013 TO 0.0556013 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 121.5032 481.1754 1680.9187 9.3242 -18.6622 -1290.7851 44.5592 0.0000 0.0000 1028.0333 0.0000 1028.0333 1028.0333 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00950313 DU 0 1.45457 DUDX -55.6013 -55.6013 364.216 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 121.1915 480.2560 1681.2397 9.1402 -18.6557 -1291.2240 44.5957 0.0000 0.0000 1026.5434 0.0000 1026.5434 1026.5434 0.0000 LINE MINIMIZER BRACKET: DX 0.00126612 0.00823701 DU -0.035366 1.48993 DUDX -55.6013 -0.423563 364.216 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 121.1552 480.3020 1681.2005 9.1541 -18.6562 -1291.1909 44.5905 0.0000 0.0000 1026.5553 0.0000 1026.5553 1026.5553 0.0000 LINE MINIMIZER BRACKET: DX 0.00126612 0.000823701 DU -0.035366 0.0118628 DUDX -55.6013 -0.423563 35.568 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 121.1872 480.2601 1681.2357 9.1416 -18.6554 -1291.2210 44.5952 0.0000 0.0000 1026.5433 0.0000 1026.5433 1026.5433 0.0000 LINE MINIMIZER BRACKET: DX 8.23701e-05 0.000741331 DU -8.0195e-05 0.011943 DUDX -0.423563 3.17139 35.568 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 121.1888 480.2585 1681.2372 9.1411 -18.6555 -1291.2225 44.5954 0.0000 0.0000 1026.5430 0.0000 1026.5430 1026.5430 0.0000 LINE MINIMIZER BRACKET: DX 5.08588e-05 3.15113e-05 DU -0.000424762 0.000344567 DUDX -0.423563 1.79726 3.17139 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 121.1891 480.2583 1681.2375 9.1410 -18.6555 -1291.2234 44.5954 0.0000 0.0000 1026.5423 0.0000 1026.5423 1026.5423 0.0000 LINE MINIMIZER BRACKET: DX 4.57729e-05 5.08588e-06 DU -0.00112638 0.000701622 DUDX -0.423563 1.57507 1.79726 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 121.1893 480.2581 1681.2377 9.1409 -18.6555 -1291.2227 44.5954 0.0000 0.0000 1026.5432 0.0000 1026.5432 1026.5432 0.0000 LINE MINIMIZER BRACKET: DX 4.57729e-06 5.08588e-06 DU -0.00094104 0.000701622 DUDX 1.37512 1.57507 1.79726 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 121.1891 480.2583 1681.2375 9.1410 -18.6555 -1291.2234 44.5954 0.0000 0.0000 1026.5423 0.0000 1026.5423 1026.5423 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 52.1297 TO 0.0521297 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 121.5386 480.8839 1681.1547 9.3191 -18.6635 -1290.6814 44.5581 0.0000 0.0000 1028.1095 0.0000 1028.1095 1028.1095 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00949249 DU 0 1.56721 DUDX -52.1297 -52.1297 383.45 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 121.1187 480.2600 1681.2163 9.1559 -18.6566 -1291.1695 44.5887 0.0000 0.0000 1026.5135 0.0000 1026.5135 1026.5135 0.0000 LINE MINIMIZER BRACKET: DX 0.00113898 0.00835351 DU -0.0288062 1.59601 DUDX -52.1297 -0.172552 383.45 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 121.0865 480.2740 1681.2027 9.1680 -18.6574 -1291.1273 44.5841 0.0000 0.0000 1026.5306 0.0000 1026.5306 1026.5306 0.0000 LINE MINIMIZER BRACKET: DX 0.00113898 0.000835351 DU -0.0288062 0.0170574 DUDX -52.1297 -0.172552 37.9525 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 121.1147 480.2609 1681.2149 9.1571 -18.6564 -1291.1676 44.5882 0.0000 0.0000 1026.5118 0.0000 1026.5118 1026.5118 0.0000 LINE MINIMIZER BRACKET: DX 8.35351e-05 0.000751816 DU -0.00165676 0.0187141 DUDX -0.172552 3.63565 37.9525 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 121.1151 480.2608 1681.2150 9.1569 -18.6564 -1291.1666 44.5883 0.0000 0.0000 1026.5131 0.0000 1026.5131 1026.5131 0.0000 LINE MINIMIZER BRACKET: DX 8.35351e-06 0.000751816 DU -0.00129491 0.0187141 DUDX 3.25658 3.63565 37.9525 PRESSURE: 1280 0 0 0 0 0 0 0 0 0 GPRESSURE: 1280 0 0 0 0 0 0 0 0 0 TIMING: 1280 CPU: 4.77206, 0.00364953/step Wall: 4.77206, 0.00364953/step, 0.000729905 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1280 121.1147 480.2609 1681.2149 9.1571 -18.6564 -1291.1675 44.5882 0.0000 0.0000 1026.5119 0.0000 1026.5119 1026.5119 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 53.4865 TO 0.0534865 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 122.1363 480.3874 1681.4579 9.1940 -18.6738 -1290.9315 44.5634 0.0000 0.0000 1028.1336 0.0000 1028.1336 1028.1336 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0086038 DU 0 1.62177 DUDX -53.4865 -53.4865 430.891 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 121.1085 480.2176 1681.2317 9.1550 -18.6583 -1291.1473 44.5835 0.0000 0.0000 1026.4907 0.0000 1026.4907 1026.4907 0.0000 LINE MINIMIZER BRACKET: DX 0.000950875 0.00765293 DU -0.0212022 1.64297 DUDX -53.4865 0.0135506 430.891 LINE MINIMIZER REDUCING GRADIENT FROM 48.1968 TO 0.0481968 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 122.2941 480.5663 1681.5727 9.0733 -18.6740 -1291.1009 44.5775 0.0000 0.0000 1028.3089 0.0000 1028.3089 1028.3089 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00986966 DU 0 1.81824 DUDX -48.1968 -48.1968 417.246 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 121.1145 480.1868 1681.2567 9.1386 -18.6601 -1291.1529 44.5811 0.0000 0.0000 1026.4647 0.0000 1026.4647 1026.4647 0.0000 LINE MINIMIZER BRACKET: DX 0.00102332 0.00884634 DU -0.0259966 1.84424 DUDX -48.1968 0.0725032 417.246 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 121.1127 480.1891 1681.2541 9.1402 -18.6602 -1291.1544 44.5813 0.0000 0.0000 1026.4627 0.0000 1026.4627 1026.4627 0.0000 LINE MINIMIZER BRACKET: DX 0.000920992 0.000102332 DU -0.027925 0.00192838 DUDX -48.1968 -4.75381 0.0725032 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 121.1128 480.1889 1681.2543 9.1400 -18.6600 -1291.1535 44.5813 0.0000 0.0000 1026.4639 0.0000 1026.4639 1026.4639 0.0000 LINE MINIMIZER BRACKET: DX 0.000920992 1.03074e-05 DU -0.027925 0.00117156 DUDX -48.1968 -4.75381 -4.26533 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 121.1127 480.1891 1681.2541 9.1402 -18.6602 -1291.1544 44.5813 0.0000 0.0000 1026.4627 0.0000 1026.4627 1026.4627 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 36.8762 TO 0.0368762 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 122.5740 479.9416 1681.6280 9.1449 -18.6796 -1290.6393 44.5984 0.0000 0.0000 1028.5681 0.0000 1028.5681 1028.5681 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0134671 DU 0 2.10534 DUDX -36.8762 -36.8762 349.117 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 121.1342 480.0869 1681.2800 9.1310 -18.6623 -1291.1107 44.5814 0.0000 0.0000 1026.4406 0.0000 1026.4406 1026.4406 0.0000 LINE MINIMIZER BRACKET: DX 0.00134671 0.0121204 DU -0.0221815 2.12752 DUDX -36.8762 1.76981 349.117 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 121.1308 480.0963 1681.2773 9.1319 -18.6621 -1291.1166 44.5814 0.0000 0.0000 1026.4389 0.0000 1026.4389 1026.4389 0.0000 LINE MINIMIZER BRACKET: DX 0.00121204 0.000134671 DU -0.0237991 0.00161761 DUDX -36.8762 -2.09415 1.76981 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 121.1311 480.0954 1681.2776 9.1318 -18.6621 -1291.1151 44.5814 0.0000 0.0000 1026.4400 0.0000 1026.4400 1026.4400 0.0000 LINE MINIMIZER BRACKET: DX 0.00121204 1.34671e-05 DU -0.0237991 0.00109951 DUDX -36.8762 -2.09415 -1.70502 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 121.1308 480.0963 1681.2773 9.1319 -18.6621 -1291.1166 44.5814 0.0000 0.0000 1026.4389 0.0000 1026.4389 1026.4389 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 39.2946 TO 0.0392946 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 123.0485 479.4523 1681.5716 9.2258 -18.6878 -1290.9257 44.6172 0.0000 0.0000 1028.3020 0.0000 1028.3020 1028.3020 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0116807 DU 0 1.86304 DUDX -39.2946 -39.2946 359.264 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 121.2096 479.9606 1681.2979 9.1347 -18.6647 -1291.1038 44.5835 0.0000 0.0000 1026.4179 0.0000 1026.4179 1026.4179 0.0000 LINE MINIMIZER BRACKET: DX 0.00116807 0.0105126 DU -0.0210858 1.88413 DUDX -39.2946 0.292213 359.264 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 121.2006 479.9735 1681.2958 9.1343 -18.6641 -1291.1049 44.5833 0.0000 0.0000 1026.4185 0.0000 1026.4185 1026.4185 0.0000 LINE MINIMIZER BRACKET: DX 0.000116807 0.0105126 DU -0.000600957 1.88413 DUDX -3.66818 0.292213 359.264 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 121.2087 479.9619 1681.2977 9.1346 -18.6647 -1291.1032 44.5835 0.0000 0.0000 1026.4186 0.0000 1026.4186 1026.4186 0.0000 LINE MINIMIZER BRACKET: DX 1.16807e-05 0.0105126 DU -0.000705877 1.88413 DUDX -0.104743 0.292213 359.264 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 121.2095 479.9607 1681.2979 9.1347 -18.6647 -1291.1036 44.5835 0.0000 0.0000 1026.4181 0.0000 1026.4181 1026.4181 0.0000 LINE MINIMIZER BRACKET: DX 1.16807e-06 0.0105126 DU -0.000262547 1.88413 DUDX 0.25284 0.292213 359.264 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 121.2096 479.9606 1681.2979 9.1347 -18.6647 -1291.1038 44.5835 0.0000 0.0000 1026.4179 0.0000 1026.4179 1026.4179 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 42.925 TO 0.042925 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 122.8120 479.6241 1681.4744 9.1832 -18.6781 -1291.2614 44.6405 0.0000 0.0000 1027.7947 0.0000 1027.7947 1027.7947 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00961568 DU 0 1.37682 DUDX -42.925 -42.925 331.869 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 121.2992 479.8578 1681.3105 9.1340 -18.6665 -1291.1284 44.5887 0.0000 0.0000 1026.3952 0.0000 1026.3952 1026.3952 0.0000 LINE MINIMIZER BRACKET: DX 0.00110889 0.00850678 DU -0.0226414 1.39947 DUDX -42.925 -0.246282 331.869 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 121.3847 479.7902 1681.3214 9.1345 -18.6676 -1291.1479 44.5929 0.0000 0.0000 1026.4082 0.0000 1026.4082 1026.4082 0.0000 LINE MINIMIZER BRACKET: DX 0.00110889 0.000850678 DU -0.0226414 0.0130342 DUDX -42.925 -0.246282 32.5641 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 121.3071 479.8506 1681.3115 9.1340 -18.6666 -1291.1322 44.5891 0.0000 0.0000 1026.3934 0.0000 1026.3934 1026.3934 0.0000 LINE MINIMIZER BRACKET: DX 8.50678e-05 0.000765611 DU -0.00176498 0.0147992 DUDX -0.246282 3.03176 32.5641 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 121.3063 479.8513 1681.3114 9.1340 -18.6666 -1291.1307 44.5890 0.0000 0.0000 1026.3948 0.0000 1026.3948 1026.3948 0.0000 LINE MINIMIZER BRACKET: DX 8.50678e-06 0.000765611 DU -0.00134656 0.0147992 DUDX 2.70435 3.03176 32.5641 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 121.3071 479.8506 1681.3115 9.1340 -18.6666 -1291.1322 44.5891 0.0000 0.0000 1026.3935 0.0000 1026.3935 1026.3935 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 40.0728 TO 0.0400728 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 121.8111 480.2131 1681.5984 9.1231 -18.6833 -1291.1477 44.6739 0.0000 0.0000 1027.5887 0.0000 1027.5887 1027.5887 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0093121 DU 0 1.19522 DUDX -40.0728 -40.0728 298.756 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 121.2885 479.8311 1681.3375 9.1256 -18.6687 -1291.1394 44.5979 0.0000 0.0000 1026.3726 0.0000 1026.3726 1026.3726 0.0000 LINE MINIMIZER BRACKET: DX 0.0011078 0.0082043 DU -0.0208525 1.21608 DUDX -40.0728 -0.222497 298.756 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 121.2884 479.8275 1681.3582 9.1207 -18.6701 -1291.1447 44.6046 0.0000 0.0000 1026.3846 0.0000 1026.3846 1026.3846 0.0000 LINE MINIMIZER BRACKET: DX 0.0011078 0.00082043 DU -0.0208525 0.011988 DUDX -40.0728 -0.222497 29.341 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 121.2880 479.8304 1681.3395 9.1251 -18.6687 -1291.1414 44.5986 0.0000 0.0000 1026.3714 0.0000 1026.3714 1026.3714 0.0000 LINE MINIMIZER BRACKET: DX 8.2043e-05 0.000738387 DU -0.00118345 0.0131714 DUDX -0.222497 2.73007 29.341 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 121.2881 479.8304 1681.3393 9.1251 -18.6687 -1291.1400 44.5985 0.0000 0.0000 1026.3727 0.0000 1026.3727 1026.3727 0.0000 LINE MINIMIZER BRACKET: DX 8.2043e-06 0.000738387 DU -0.00129886 0.0131714 DUDX 2.43641 2.73007 29.341 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 121.2880 479.8304 1681.3395 9.1251 -18.6687 -1291.1414 44.5986 0.0000 0.0000 1026.3714 0.0000 1026.3714 1026.3714 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 36.2171 TO 0.0362171 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 122.0292 480.6720 1681.6183 9.2303 -18.6942 -1291.5779 44.7050 0.0000 0.0000 1027.9827 0.0000 1027.9827 1027.9827 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00999262 DU 0 1.61129 DUDX -36.2171 -36.2171 360.268 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 121.2535 479.8614 1681.3617 9.1308 -18.6711 -1291.1884 44.6083 0.0000 0.0000 1026.3562 0.0000 1026.3562 1026.3562 0.0000 LINE MINIMIZER BRACKET: DX 0.000999262 0.00899335 DU -0.0151787 1.62647 DUDX -36.2171 3.10924 360.268 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 121.2559 479.8577 1681.3595 9.1302 -18.6711 -1291.1817 44.6073 0.0000 0.0000 1026.3577 0.0000 1026.3577 1026.3577 0.0000 LINE MINIMIZER BRACKET: DX 9.99262e-05 0.00899335 DU -0.00149481 1.62647 DUDX -0.827177 3.10924 360.268 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 121.2537 479.8610 1681.3615 9.1307 -18.6711 -1291.1880 44.6082 0.0000 0.0000 1026.3561 0.0000 1026.3561 1026.3561 0.0000 LINE MINIMIZER BRACKET: DX 8.99335e-05 9.99262e-06 DU -0.00162858 0.000133771 DUDX -0.827177 2.71524 3.10924 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 121.2540 479.8607 1681.3613 9.1307 -18.6712 -1291.1870 44.6081 0.0000 0.0000 1026.3565 0.0000 1026.3565 1026.3565 0.0000 LINE MINIMIZER BRACKET: DX 8.99335e-06 9.99262e-06 DU -0.000442777 0.000133771 DUDX 2.36077 2.71524 3.10924 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 121.2537 479.8610 1681.3615 9.1307 -18.6711 -1291.1880 44.6082 0.0000 0.0000 1026.3561 0.0000 1026.3561 1026.3561 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 42.0629 TO 0.0420629 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 121.9568 480.4669 1681.5777 9.3325 -18.6875 -1292.0278 44.7266 0.0000 0.0000 1027.3453 0.0000 1027.3453 1027.3453 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00827993 DU 0 0.989156 DUDX -42.0629 -42.0629 282.131 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 121.2708 479.8834 1681.3821 9.1499 -18.6733 -1291.3027 44.6226 0.0000 0.0000 1026.3328 0.0000 1026.3328 1026.3328 0.0000 LINE MINIMIZER BRACKET: DX 0.00107808 0.00720185 DU -0.0233266 1.01248 DUDX -42.0629 -0.0390206 282.131 LINE MINIMIZER REDUCING GRADIENT FROM 38.2617 TO 0.0382617 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 122.2558 480.8649 1681.4111 9.2420 -18.6760 -1292.6643 44.7561 0.0000 0.0000 1027.1896 0.0000 1027.1896 1027.1896 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00946258 DU 0 0.856802 DUDX -38.2617 -38.2617 220.053 PRESSURE: 1320 0 0 0 0 0 0 0 0 0 GPRESSURE: 1320 0 0 0 0 0 0 0 0 0 TIMING: 1320 CPU: 4.91831, 0.00365623/step Wall: 4.91831, 0.00365623/step, 0.000690621 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1320 121.3276 479.9806 1681.3804 9.1586 -18.6741 -1291.5075 44.6415 0.0000 0.0000 1026.3071 0.0000 1026.3071 1026.3071 0.0000 LINE MINIMIZER BRACKET: DX 0.0014054 0.00805718 DU -0.025662 0.882464 DUDX -38.2617 -0.00674117 220.053 LINE MINIMIZER REDUCING GRADIENT FROM 64.1992 TO 0.0641992 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 121.7395 481.3615 1681.2297 9.2261 -18.6745 -1292.9952 44.7863 0.0000 0.0000 1026.6733 0.0000 1026.6733 1026.6733 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00617129 DU 0 0.366186 DUDX -64.1992 -64.1992 184.6 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 121.3483 480.2958 1681.3348 9.1717 -18.6743 -1291.9001 44.6779 0.0000 0.0000 1026.2541 0.0000 1026.2541 1026.2541 0.0000 LINE MINIMIZER BRACKET: DX 0.00160355 0.00456775 DU -0.052996 0.419182 DUDX -64.1992 -0.224135 184.6 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 121.3652 480.3912 1681.3226 9.1760 -18.6744 -1292.0119 44.6885 0.0000 0.0000 1026.2572 0.0000 1026.2572 1026.2572 0.0000 LINE MINIMIZER BRACKET: DX 0.00160355 0.000456775 DU -0.052996 0.00308282 DUDX -64.1992 -0.224135 18.0461 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 121.3498 480.3052 1681.3335 9.1721 -18.6746 -1291.9102 44.6790 0.0000 0.0000 1026.2549 0.0000 1026.2549 1026.2549 0.0000 LINE MINIMIZER BRACKET: DX 0.00160355 4.56775e-05 DU -0.052996 0.000791256 DUDX -64.1992 -0.224135 1.6015 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 121.3485 480.2967 1681.3347 9.1718 -18.6744 -1291.9010 44.6780 0.0000 0.0000 1026.2542 0.0000 1026.2542 1026.2542 0.0000 LINE MINIMIZER BRACKET: DX 0.00160355 4.56775e-06 DU -0.052996 7.92708e-05 DUDX -64.1992 -0.224135 -0.0407521 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 121.3483 480.2958 1681.3348 9.1717 -18.6743 -1291.9001 44.6779 0.0000 0.0000 1026.2541 0.0000 1026.2541 1026.2541 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 111.517 TO 0.111517 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 121.6757 481.5220 1681.2602 9.2916 -18.6696 -1293.1828 44.8207 0.0000 0.0000 1026.7179 0.0000 1026.7179 1026.7179 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00405826 DU 0 0.463753 DUDX -111.517 -111.517 341.354 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 121.3173 480.5543 1681.3110 9.1980 -18.6735 -1292.2218 44.7121 0.0000 0.0000 1026.1974 0.0000 1026.1974 1026.1974 0.0000 LINE MINIMIZER BRACKET: DX 0.00100218 0.00305608 DU -0.0566691 0.520422 DUDX -111.517 -0.228814 341.354 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 121.3224 480.6389 1681.3044 9.2065 -18.6732 -1292.3173 44.7227 0.0000 0.0000 1026.2043 0.0000 1026.2043 1026.2043 0.0000 LINE MINIMIZER BRACKET: DX 0.00100218 0.000305608 DU -0.0566691 0.00689726 DUDX -111.517 -0.228814 33.722 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 121.3175 480.5627 1681.3103 9.1989 -18.6734 -1292.2315 44.7132 0.0000 0.0000 1026.1976 0.0000 1026.1976 1026.1976 0.0000 LINE MINIMIZER BRACKET: DX 0.00100218 3.05608e-05 DU -0.0566691 0.00012525 DUDX -111.517 -0.228814 3.1687 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 121.3173 480.5552 1681.3109 9.1981 -18.6735 -1292.2228 44.7122 0.0000 0.0000 1026.1974 0.0000 1026.1974 1026.1974 0.0000 LINE MINIMIZER BRACKET: DX 3.05608e-06 2.75047e-05 DU -5.63153e-05 0.000181565 DUDX -0.228814 0.111715 3.1687 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 121.3173 480.5551 1681.3109 9.1981 -18.6735 -1292.2223 44.7122 0.0000 0.0000 1026.1978 0.0000 1026.1978 1026.1978 0.0000 LINE MINIMIZER BRACKET: DX 3.05608e-07 2.75047e-05 DU -0.000403048 0.000181565 DUDX 0.0766714 0.111715 3.1687 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 121.3173 480.5552 1681.3109 9.1981 -18.6735 -1292.2228 44.7122 0.0000 0.0000 1026.1974 0.0000 1026.1974 1026.1974 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 94.4036 TO 0.0944036 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 122.2416 481.0387 1681.4580 9.2965 -18.6708 -1293.6097 44.8479 0.0000 0.0000 1026.6023 0.0000 1026.6023 1026.6023 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00470346 DU 0 0.404884 DUDX -94.4036 -94.4036 268.141 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 121.4557 480.6379 1681.3426 9.2188 -18.6729 -1292.5902 44.7466 0.0000 0.0000 1026.1386 0.0000 1026.1386 1026.1386 0.0000 LINE MINIMIZER BRACKET: DX 0.00123008 0.00347338 DU -0.0587784 0.463663 DUDX -94.4036 -0.85904 268.141 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 121.5079 480.6668 1681.3524 9.2253 -18.6727 -1292.6936 44.7565 0.0000 0.0000 1026.1427 0.0000 1026.1427 1026.1427 0.0000 LINE MINIMIZER BRACKET: DX 0.00123008 0.000347338 DU -0.0587784 0.00406895 DUDX -94.4036 -0.85904 25.6674 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 121.4607 480.6407 1681.3436 9.2195 -18.6732 -1292.5999 44.7476 0.0000 0.0000 1026.1389 0.0000 1026.1389 1026.1389 0.0000 LINE MINIMIZER BRACKET: DX 0.00123008 3.47338e-05 DU -0.0587784 0.000294617 DUDX -94.4036 -0.85904 1.78961 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 121.4562 480.6382 1681.3427 9.2189 -18.6730 -1292.5914 44.7467 0.0000 0.0000 1026.1384 0.0000 1026.1384 1026.1384 0.0000 LINE MINIMIZER BRACKET: DX 3.47338e-06 3.12604e-05 DU -0.000251087 0.000545704 DUDX -0.85904 -0.596203 1.78961 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 121.4566 480.6384 1681.3428 9.2190 -18.6729 -1292.5932 44.7468 0.0000 0.0000 1026.1376 0.0000 1026.1376 1026.1376 0.0000 LINE MINIMIZER BRACKET: DX 3.12604e-06 2.81344e-05 DU -0.000749826 0.00129553 DUDX -0.596203 -0.356705 1.78961 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 121.4570 480.6387 1681.3429 9.2190 -18.6729 -1292.5933 44.7469 0.0000 0.0000 1026.1383 0.0000 1026.1383 1026.1383 0.0000 LINE MINIMIZER BRACKET: DX 3.12604e-06 2.81344e-06 DU -0.000749826 0.000726821 DUDX -0.596203 -0.356705 -0.145029 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 121.4566 480.6384 1681.3428 9.2190 -18.6729 -1292.5932 44.7468 0.0000 0.0000 1026.1376 0.0000 1026.1376 1026.1376 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 109.037 TO 0.109037 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 122.3684 480.9671 1681.5279 9.2472 -18.6737 -1293.7756 44.8846 0.0000 0.0000 1026.5460 0.0000 1026.5460 1026.5460 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00404189 DU 0 0.408373 DUDX -109.037 -109.037 313.924 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 121.5876 480.6805 1681.3847 9.2226 -18.6734 -1292.8998 44.7816 0.0000 0.0000 1026.0838 0.0000 1026.0838 1026.0838 0.0000 LINE MINIMIZER BRACKET: DX 0.00104896 0.00299293 DU -0.0537747 0.462148 DUDX -109.037 -0.756958 313.924 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 121.6385 480.6980 1681.3974 9.2241 -18.6734 -1292.9907 44.7916 0.0000 0.0000 1026.0855 0.0000 1026.0855 1026.0855 0.0000 LINE MINIMIZER BRACKET: DX 0.00104896 0.000299293 DU -0.0537747 0.00168364 DUDX -109.037 -0.756958 30.2703 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 121.5924 480.6821 1681.3860 9.2227 -18.6732 -1292.9106 44.7826 0.0000 0.0000 1026.0820 0.0000 1026.0820 1026.0820 0.0000 LINE MINIMIZER BRACKET: DX 2.99293e-05 0.000269364 DU -0.00177457 0.00345821 DUDX -0.756958 2.33891 30.2703 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 121.5920 480.6820 1681.3859 9.2227 -18.6732 -1292.9086 44.7825 0.0000 0.0000 1026.0831 0.0000 1026.0831 1026.0831 0.0000 LINE MINIMIZER BRACKET: DX 2.99293e-06 0.000269364 DU -0.00109168 0.00345821 DUDX 2.03096 2.33891 30.2703 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 121.5924 480.6821 1681.3860 9.2227 -18.6732 -1292.9106 44.7826 0.0000 0.0000 1026.0820 0.0000 1026.0820 1026.0820 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 103.317 TO 0.103317 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 121.3808 481.7572 1681.4652 9.1671 -18.6708 -1293.6656 44.9212 0.0000 0.0000 1026.3551 0.0000 1026.3551 1026.3551 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00410985 DU 0 0.27308 DUDX -103.317 -103.317 238.424 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 121.4379 480.9681 1681.4030 9.2012 -18.6732 -1293.1429 44.8236 0.0000 0.0000 1026.0177 0.0000 1026.0177 1026.0177 0.0000 LINE MINIMIZER BRACKET: DX 0.00125062 0.00285923 DU -0.064335 0.337415 DUDX -103.317 -0.341435 238.424 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 121.4136 481.0384 1681.4078 9.1968 -18.6726 -1293.1970 44.8332 0.0000 0.0000 1026.0202 0.0000 1026.0202 1026.0202 0.0000 LINE MINIMIZER BRACKET: DX 0.00125062 0.000285923 DU -0.064335 0.00248291 DUDX -103.317 -0.341435 23.2701 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 121.4353 480.9750 1681.4035 9.2007 -18.6730 -1293.1494 44.8246 0.0000 0.0000 1026.0167 0.0000 1026.0167 1026.0167 0.0000 LINE MINIMIZER BRACKET: DX 2.85923e-05 0.00025733 DU -0.00101124 0.00349415 DUDX -0.341435 2.01832 23.2701 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 121.4355 480.9743 1681.4035 9.2008 -18.6731 -1293.1482 44.8245 0.0000 0.0000 1026.0173 0.0000 1026.0173 1026.0173 0.0000 LINE MINIMIZER BRACKET: DX 2.85923e-06 0.00025733 DU -0.000622393 0.00349415 DUDX 1.78252 2.01832 23.2701 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 121.4353 480.9750 1681.4035 9.2007 -18.6730 -1293.1494 44.8246 0.0000 0.0000 1026.0167 0.0000 1026.0167 1026.0167 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 102.762 TO 0.102762 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 121.9316 480.9183 1681.5749 9.1211 -18.6730 -1293.5175 44.9535 0.0000 0.0000 1026.3089 0.0000 1026.3089 1026.3089 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00409854 DU 0 0.292203 DUDX -102.762 -102.762 247.986 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 121.4811 480.9249 1681.4480 9.1730 -18.6732 -1293.2612 44.8616 0.0000 0.0000 1025.9542 0.0000 1025.9542 1025.9542 0.0000 LINE MINIMIZER BRACKET: DX 0.00120988 0.00288866 DU -0.0624789 0.354682 DUDX -102.762 -0.549384 247.986 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 121.5045 480.9171 1681.4593 9.1669 -18.6731 -1293.2871 44.8705 0.0000 0.0000 1025.9580 0.0000 1025.9580 1025.9580 0.0000 LINE MINIMIZER BRACKET: DX 0.00120988 0.000288866 DU -0.0624789 0.00380787 DUDX -102.762 -0.549384 23.9601 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 121.4833 480.9240 1681.4491 9.1724 -18.6731 -1293.2620 44.8625 0.0000 0.0000 1025.9562 0.0000 1025.9562 1025.9562 0.0000 LINE MINIMIZER BRACKET: DX 0.00120988 2.88866e-05 DU -0.0624789 0.00197987 DUDX -102.762 -0.549384 1.89808 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 121.4814 480.9248 1681.4481 9.1730 -18.6732 -1293.2618 44.8616 0.0000 0.0000 1025.9539 0.0000 1025.9539 1025.9539 0.0000 LINE MINIMIZER BRACKET: DX 2.88866e-06 2.59979e-05 DU -0.000347286 0.00232715 DUDX -0.549384 -0.305222 1.89808 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 121.4815 480.9247 1681.4482 9.1729 -18.6732 -1293.2618 44.8617 0.0000 0.0000 1025.9541 0.0000 1025.9541 1025.9541 0.0000 LINE MINIMIZER BRACKET: DX 2.88866e-06 2.59979e-06 DU -0.000347286 0.000199156 DUDX -0.549384 -0.305222 -0.0857266 PRESSURE: 1360 0 0 0 0 0 0 0 0 0 GPRESSURE: 1360 0 0 0 0 0 0 0 0 0 TIMING: 1360 CPU: 5.06492, 0.00366542/step Wall: 5.06492, 0.00366542/step, 0.000651631 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1360 121.4814 480.9248 1681.4481 9.1730 -18.6732 -1293.2618 44.8616 0.0000 0.0000 1025.9538 0.0000 1025.9538 1025.9538 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 129.142 TO 0.129142 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 121.8640 480.7089 1681.6455 9.1629 -18.6739 -1293.5018 44.9875 0.0000 0.0000 1026.1931 0.0000 1026.1931 1026.1931 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00330648 DU 0 0.239226 DUDX -129.142 -129.142 273.861 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 121.5072 480.8227 1681.5049 9.1659 -18.6737 -1293.3415 44.9009 0.0000 0.0000 1025.8865 0.0000 1025.8865 1025.8865 0.0000 LINE MINIMIZER BRACKET: DX 0.0010596 0.00224687 DU -0.0673294 0.306556 DUDX -129.142 -0.0967273 273.861 LINE MINIMIZER REDUCING GRADIENT FROM 117.351 TO 0.117351 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 121.3446 480.9148 1681.7044 9.2190 -18.6752 -1293.4543 45.0299 0.0000 0.0000 1026.0833 0.0000 1026.0833 1026.0833 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00359929 DU 0 0.196786 DUDX -117.351 -117.351 226.833 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 121.3680 480.8142 1681.5661 9.1809 -18.6742 -1293.3862 44.9438 0.0000 0.0000 1025.8126 0.0000 1025.8126 1025.8126 0.0000 LINE MINIMIZER BRACKET: DX 0.00122767 0.00237162 DU -0.0739419 0.270728 DUDX -117.351 -0.322587 226.833 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 121.3511 480.8173 1681.5787 9.1842 -18.6746 -1293.3920 44.9522 0.0000 0.0000 1025.8168 0.0000 1025.8168 1025.8168 0.0000 LINE MINIMIZER BRACKET: DX 0.00122767 0.000237162 DU -0.0739419 0.00427264 DUDX -117.351 -0.322587 22.2698 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 121.3662 480.8144 1681.5673 9.1812 -18.6744 -1293.3863 44.9446 0.0000 0.0000 1025.8131 0.0000 1025.8131 1025.8131 0.0000 LINE MINIMIZER BRACKET: DX 0.00122767 2.37162e-05 DU -0.0739419 0.000548759 DUDX -117.351 -0.322587 1.93498 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 121.3678 480.8142 1681.5662 9.1809 -18.6744 -1293.3856 44.9438 0.0000 0.0000 1025.8131 0.0000 1025.8131 1025.8131 0.0000 LINE MINIMIZER BRACKET: DX 0.00122767 2.37162e-06 DU -0.0739419 0.000522563 DUDX -117.351 -0.322587 -0.0994543 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 121.3680 480.8142 1681.5661 9.1809 -18.6742 -1293.3862 44.9438 0.0000 0.0000 1025.8126 0.0000 1025.8126 1025.8126 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 107.983 TO 0.107983 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 121.8416 480.4802 1681.8313 9.1885 -18.6835 -1293.4950 45.0670 0.0000 0.0000 1026.2302 0.0000 1026.2302 1026.2302 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00388377 DU 0 0.41763 DUDX -107.983 -107.983 324.376 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 121.3839 480.6911 1681.6265 9.1782 -18.6770 -1293.4156 44.9737 0.0000 0.0000 1025.7606 0.0000 1025.7606 1025.7606 0.0000 LINE MINIMIZER BRACKET: DX 0.000972975 0.0029108 DU -0.0519432 0.469573 DUDX -107.983 -0.297889 324.376 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 121.4019 480.6594 1681.6453 9.1780 -18.6776 -1293.4230 44.9827 0.0000 0.0000 1025.7667 0.0000 1025.7667 1025.7667 0.0000 LINE MINIMIZER BRACKET: DX 0.000972975 0.00029108 DU -0.0519432 0.0060866 DUDX -107.983 -0.297889 31.9437 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 121.3854 480.6878 1681.6283 9.1782 -18.6770 -1293.4157 44.9746 0.0000 0.0000 1025.7616 0.0000 1025.7616 1025.7616 0.0000 LINE MINIMIZER BRACKET: DX 0.000972975 2.9108e-05 DU -0.0519432 0.00097785 DUDX -107.983 -0.297889 2.92179 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 121.3840 480.6907 1681.6267 9.1782 -18.6771 -1293.4152 44.9738 0.0000 0.0000 1025.7611 0.0000 1025.7611 1025.7611 0.0000 LINE MINIMIZER BRACKET: DX 0.000972975 2.9108e-06 DU -0.0519432 0.000441217 DUDX -107.983 -0.297889 0.0234407 LINE MINIMIZER REDUCING GRADIENT FROM 89.0243 TO 0.0890243 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 122.0491 480.3237 1681.8870 9.1599 -18.6838 -1293.5166 45.0853 0.0000 0.0000 1026.3046 0.0000 1026.3046 1026.3046 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00464679 DU 0 0.543494 DUDX -89.0243 -89.0243 323.359 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 121.4207 480.5699 1681.6776 9.1700 -18.6784 -1293.4409 44.9970 0.0000 0.0000 1025.7159 0.0000 1025.7159 1025.7159 0.0000 LINE MINIMIZER BRACKET: DX 0.00100414 0.00364265 DU -0.0451744 0.588668 DUDX -89.0243 0.24049 323.359 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 121.4144 480.5809 1681.6724 9.1707 -18.6783 -1293.4368 44.9946 0.0000 0.0000 1025.7180 0.0000 1025.7180 1025.7180 0.0000 LINE MINIMIZER BRACKET: DX 0.000100414 0.00364265 DU -0.0020653 0.588668 DUDX -8.67448 0.24049 323.359 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 121.4201 480.5710 1681.6771 9.1700 -18.6785 -1293.4391 44.9967 0.0000 0.0000 1025.7174 0.0000 1025.7174 1025.7174 0.0000 LINE MINIMIZER BRACKET: DX 1.00414e-05 0.00364265 DU -0.00149931 0.588668 DUDX -0.64933 0.24049 323.359 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 121.4207 480.5700 1681.6776 9.1700 -18.6784 -1293.4403 44.9969 0.0000 0.0000 1025.7164 0.0000 1025.7164 1025.7164 0.0000 LINE MINIMIZER BRACKET: DX 1.00414e-06 0.00364265 DU -0.000521221 0.588668 DUDX 0.153053 0.24049 323.359 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 121.4207 480.5699 1681.6776 9.1700 -18.6784 -1293.4409 44.9970 0.0000 0.0000 1025.7159 0.0000 1025.7159 1025.7159 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 71.7395 TO 0.0717395 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 122.0277 480.3008 1681.8769 9.2466 -18.6835 -1293.6258 45.1004 0.0000 0.0000 1026.2430 0.0000 1026.2430 1026.2430 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0056834 DU 0 0.527138 DUDX -71.7395 -71.7395 257.891 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 121.4556 480.4658 1681.7144 9.1812 -18.6798 -1293.4859 45.0186 0.0000 0.0000 1025.6700 0.0000 1025.6700 1025.6700 0.0000 LINE MINIMIZER BRACKET: DX 0.00123936 0.00444404 DU -0.0459094 0.573048 DUDX -71.7395 -0.307732 257.891 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 121.4812 480.4347 1681.7285 9.1860 -18.6801 -1293.4981 45.0265 0.0000 0.0000 1025.6788 0.0000 1025.6788 1025.6788 0.0000 LINE MINIMIZER BRACKET: DX 0.00123936 0.000444404 DU -0.0459094 0.00879618 DUDX -71.7395 -0.307732 25.3346 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 121.4578 480.4626 1681.7158 9.1817 -18.6800 -1293.4841 45.0194 0.0000 0.0000 1025.6732 0.0000 1025.6732 1025.6732 0.0000 LINE MINIMIZER BRACKET: DX 0.00123936 4.44404e-05 DU -0.0459094 0.00324601 DUDX -71.7395 -0.307732 2.25551 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 121.4558 480.4655 1681.7146 9.1813 -18.6798 -1293.4844 45.0187 0.0000 0.0000 1025.6717 0.0000 1025.6717 1025.6717 0.0000 LINE MINIMIZER BRACKET: DX 0.00123936 4.44404e-06 DU -0.0459094 0.00171649 DUDX -71.7395 -0.307732 -0.0517871 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 121.4556 480.4658 1681.7144 9.1812 -18.6798 -1293.4859 45.0186 0.0000 0.0000 1025.6700 0.0000 1025.6700 1025.6700 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 66.6921 TO 0.0666921 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 122.5571 479.9888 1681.8202 9.2288 -18.6857 -1293.7217 45.1128 0.0000 0.0000 1026.3002 0.0000 1026.3002 1026.3002 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00608249 DU 0 0.630222 DUDX -66.6921 -66.6921 273.918 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 121.5722 480.3223 1681.7293 9.1865 -18.6814 -1293.5339 45.0362 0.0000 0.0000 1025.6313 0.0000 1025.6313 1025.6313 0.0000 LINE MINIMIZER BRACKET: DX 0.00119097 0.00489153 DU -0.0387091 0.668932 DUDX -66.6921 -0.0491972 273.918 LINE MINIMIZER REDUCING GRADIENT FROM 60.5416 TO 0.0605416 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 122.3120 479.9596 1681.9085 9.1573 -18.6771 -1293.4737 45.1185 0.0000 0.0000 1026.3052 0.0000 1026.3052 1026.3052 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00660202 DU 0 0.673871 DUDX -60.5416 -60.5416 265.196 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 121.6091 480.2068 1681.7572 9.1764 -18.6807 -1293.5227 45.0508 0.0000 0.0000 1025.5970 0.0000 1025.5970 1025.5970 0.0000 LINE MINIMIZER BRACKET: DX 0.00122899 0.00537303 DU -0.0342798 0.708151 DUDX -60.5416 -0.21456 265.196 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 121.6397 480.1631 1681.7703 9.1727 -18.6803 -1293.5208 45.0572 0.0000 0.0000 1025.6019 0.0000 1025.6019 1025.6019 0.0000 LINE MINIMIZER BRACKET: DX 0.00122899 0.000537303 DU -0.0342798 0.00490462 DUDX -60.5416 -0.21456 26.1805 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 121.6118 480.2022 1681.7585 9.1760 -18.6805 -1293.5228 45.0514 0.0000 0.0000 1025.5967 0.0000 1025.5967 1025.5967 0.0000 LINE MINIMIZER BRACKET: DX 5.37303e-05 0.000483573 DU -0.000301681 0.0052063 DUDX -0.21456 2.42721 26.1805 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 121.6114 480.2029 1681.7583 9.1761 -18.6805 -1293.5233 45.0513 0.0000 0.0000 1025.5963 0.0000 1025.5963 1025.5963 0.0000 LINE MINIMIZER BRACKET: DX 4.56219e-05 8.10841e-06 DU -0.000720562 0.000418881 DUDX -0.21456 2.02652 2.42721 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 121.6112 480.2033 1681.7582 9.1761 -18.6806 -1293.5234 45.0513 0.0000 0.0000 1025.5960 0.0000 1025.5960 1025.5960 0.0000 LINE MINIMIZER BRACKET: DX 4.10597e-05 4.56219e-06 DU -0.000969918 0.000249355 DUDX -0.21456 1.80323 2.02652 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 121.6110 480.2036 1681.7581 9.1762 -18.6806 -1293.5236 45.0512 0.0000 0.0000 1025.5959 0.0000 1025.5959 1025.5959 0.0000 LINE MINIMIZER BRACKET: DX 3.69537e-05 4.10597e-06 DU -0.001119 0.000149081 DUDX -0.21456 1.60024 1.80323 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 121.6108 480.2040 1681.7580 9.1762 -18.6807 -1293.5233 45.0512 0.0000 0.0000 1025.5962 0.0000 1025.5962 1025.5962 0.0000 LINE MINIMIZER BRACKET: DX 3.69537e-06 4.10597e-06 DU -0.000310465 0.000149081 DUDX 1.41983 1.60024 1.80323 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 121.6110 480.2036 1681.7581 9.1762 -18.6806 -1293.5236 45.0512 0.0000 0.0000 1025.5959 0.0000 1025.5959 1025.5959 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 64.3858 TO 0.0643858 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 121.9632 480.0516 1682.0454 9.1487 -18.6823 -1293.5450 45.1187 0.0000 0.0000 1026.1004 0.0000 1026.1004 1026.1004 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00598597 DU 0 0.504516 DUDX -64.3858 -64.3858 233.801 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 121.5873 480.1315 1681.8156 9.1666 -18.6812 -1293.5316 45.0650 0.0000 0.0000 1025.5533 0.0000 1025.5533 1025.5533 0.0000 LINE MINIMIZER BRACKET: DX 0.00129621 0.00468976 DU -0.042612 0.547128 DUDX -64.3858 -0.075536 233.801 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 121.5924 480.1107 1681.8371 9.1637 -18.6814 -1293.5335 45.0701 0.0000 0.0000 1025.5590 0.0000 1025.5590 1025.5590 0.0000 LINE MINIMIZER BRACKET: DX 0.00129621 0.000468976 DU -0.042612 0.0056824 DUDX -64.3858 -0.075536 23.202 PRESSURE: 1400 0 0 0 0 0 0 0 0 0 GPRESSURE: 1400 0 0 0 0 0 0 0 0 0 TIMING: 1400 CPU: 5.21119, 0.00365677/step Wall: 5.21119, 0.00365677/step, 0.000609462 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1400 121.5875 480.1293 1681.8178 9.1663 -18.6811 -1293.5313 45.0655 0.0000 0.0000 1025.5540 0.0000 1025.5540 1025.5540 0.0000 LINE MINIMIZER BRACKET: DX 0.00129621 4.68976e-05 DU -0.042612 0.000720931 DUDX -64.3858 -0.075536 2.25101 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 121.5874 480.1313 1681.8159 9.1666 -18.6812 -1293.5309 45.0650 0.0000 0.0000 1025.5540 0.0000 1025.5540 1025.5540 0.0000 LINE MINIMIZER BRACKET: DX 0.00129621 4.68976e-06 DU -0.042612 0.000769328 DUDX -64.3858 -0.075536 0.159199 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 121.5873 480.1315 1681.8157 9.1666 -18.6812 -1293.5315 45.0650 0.0000 0.0000 1025.5534 0.0000 1025.5534 1025.5534 0.0000 LINE MINIMIZER BRACKET: DX 0.00129621 4.68976e-07 DU -0.042612 9.65024e-05 DUDX -64.3858 -0.075536 -0.0522411 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 121.5873 480.1315 1681.8156 9.1666 -18.6812 -1293.5316 45.0650 0.0000 0.0000 1025.5533 0.0000 1025.5533 1025.5533 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 84.5014 TO 0.0845014 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 121.5684 479.7558 1682.1884 9.1550 -18.6826 -1293.2104 45.1165 0.0000 0.0000 1025.8912 0.0000 1025.8912 1025.8912 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00466548 DU 0 0.337934 DUDX -84.5014 -84.5014 230.137 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 121.4944 479.9873 1681.9107 9.1593 -18.6819 -1293.4474 45.0779 0.0000 0.0000 1025.5003 0.0000 1025.5003 1025.5003 0.0000 LINE MINIMIZER BRACKET: DX 0.00125607 0.00340942 DU -0.0529581 0.390892 DUDX -84.5014 -0.0795144 230.137 LINE MINIMIZER REDUCING GRADIENT FROM 89.8908 TO 0.0898908 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 121.4011 479.8782 1682.2546 9.0801 -18.6766 -1293.1077 45.1204 0.0000 0.0000 1025.9501 0.0000 1025.9501 1025.9501 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00437132 DU 0 0.449829 DUDX -89.8908 -89.8908 297.07 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 121.3738 479.9207 1681.9866 9.1375 -18.6808 -1293.3706 45.0869 0.0000 0.0000 1025.4540 0.0000 1025.4540 1025.4540 0.0000 LINE MINIMIZER BRACKET: DX 0.00101906 0.00335226 DU -0.0463154 0.496144 DUDX -89.8908 0.0131203 297.07 LINE MINIMIZER REDUCING GRADIENT FROM 84.2167 TO 0.0842167 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 121.5119 480.0847 1682.1951 9.0784 -18.6769 -1293.4916 45.1267 0.0000 0.0000 1025.8283 0.0000 1025.8283 1025.8283 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00465081 DU 0 0.374302 DUDX -84.2167 -84.2167 245.805 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 121.3184 479.9206 1682.0349 9.1173 -18.6800 -1293.4037 45.0961 0.0000 0.0000 1025.4036 0.0000 1025.4036 1025.4036 0.0000 LINE MINIMIZER BRACKET: DX 0.00118908 0.00346174 DU -0.0503906 0.424693 DUDX -84.2167 0.0788292 245.805 LINE MINIMIZER REDUCING GRADIENT FROM 76.5428 TO 0.0765428 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 121.4419 480.5708 1682.0982 9.1734 -18.6776 -1293.9834 45.1272 0.0000 0.0000 1025.7505 0.0000 1025.7505 1025.7505 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00511037 DU 0 0.346903 DUDX -76.5428 -76.5428 212.53 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 121.2511 480.0591 1682.0483 9.1287 -18.6796 -1293.5585 45.1033 0.0000 0.0000 1025.3523 0.0000 1025.3523 1025.3523 0.0000 LINE MINIMIZER BRACKET: DX 0.0013542 0.00375616 DU -0.0513211 0.398224 DUDX -76.5428 -0.330654 212.53 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 121.2452 480.1018 1682.0524 9.1323 -18.6795 -1293.6015 45.1054 0.0000 0.0000 1025.3561 0.0000 1025.3561 1025.3561 0.0000 LINE MINIMIZER BRACKET: DX 0.0013542 0.000375616 DU -0.0513211 0.00378062 DUDX -76.5428 -0.330654 20.8293 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 121.2503 480.0632 1682.0487 9.1290 -18.6798 -1293.5608 45.1035 0.0000 0.0000 1025.3541 0.0000 1025.3541 1025.3541 0.0000 LINE MINIMIZER BRACKET: DX 0.0013542 3.75616e-05 DU -0.0513211 0.00185478 DUDX -76.5428 -0.330654 1.78379 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 121.2510 480.0595 1682.0483 9.1287 -18.6799 -1293.5593 45.1033 0.0000 0.0000 1025.3517 0.0000 1025.3517 1025.3517 0.0000 LINE MINIMIZER BRACKET: DX 3.75616e-06 3.38055e-05 DU -0.000579105 0.00243388 DUDX -0.330654 -0.120022 1.78379 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 121.2509 480.0598 1682.0484 9.1287 -18.6799 -1293.5594 45.1034 0.0000 0.0000 1025.3519 0.0000 1025.3519 1025.3519 0.0000 LINE MINIMIZER BRACKET: DX 3.75616e-06 3.38055e-06 DU -0.000579105 0.000216116 DUDX -0.330654 -0.120022 0.069244 LINE MINIMIZER REDUCING GRADIENT FROM 130.428 TO 0.130428 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 121.8891 479.9533 1682.1779 9.1927 -18.6769 -1294.1124 45.1251 0.0000 0.0000 1025.5488 0.0000 1025.5488 1025.5488 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00341058 DU 0 0.196823 DUDX -130.428 -130.428 247.223 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 121.3740 479.9853 1682.0901 9.1474 -18.6787 -1293.7524 45.1097 0.0000 0.0000 1025.2753 0.0000 1025.2753 1025.2753 0.0000 LINE MINIMIZER BRACKET: DX 0.00118221 0.00222837 DU -0.0766426 0.273465 DUDX -130.428 -0.490137 247.223 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 121.4088 479.9757 1682.0984 9.1514 -18.6787 -1293.7902 45.1110 0.0000 0.0000 1025.2763 0.0000 1025.2763 1025.2763 0.0000 LINE MINIMIZER BRACKET: DX 0.00118221 0.000222837 DU -0.0766426 0.000999636 DUDX -130.428 -0.490137 24.0757 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 121.3773 479.9842 1682.0909 9.1478 -18.6788 -1293.7545 45.1098 0.0000 0.0000 1025.2769 0.0000 1025.2769 1025.2769 0.0000 LINE MINIMIZER BRACKET: DX 0.00118221 2.22837e-05 DU -0.0766426 0.00156786 DUDX -130.428 -0.490137 1.96603 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 121.3743 479.9852 1682.0902 9.1475 -18.6789 -1293.7529 45.1097 0.0000 0.0000 1025.2750 0.0000 1025.2750 1025.2750 0.0000 LINE MINIMIZER BRACKET: DX 2.22837e-06 2.00553e-05 DU -0.000265119 0.00183298 DUDX -0.490137 -0.244979 1.96603 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 121.3746 479.9851 1682.0903 9.1475 -18.6788 -1293.7543 45.1097 0.0000 0.0000 1025.2740 0.0000 1025.2740 1025.2740 0.0000 LINE MINIMIZER BRACKET: DX 2.00553e-06 1.80498e-05 DU -0.000981972 0.00281495 DUDX -0.244979 -0.0241101 1.96603 LINE MINIMIZER REDUCING GRADIENT FROM 123.409 TO 0.123409 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 122.3264 479.8169 1682.1427 9.1407 -18.6776 -1294.4143 45.1306 0.0000 0.0000 1025.4655 0.0000 1025.4655 1025.4655 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00362235 DU 0 0.191506 DUDX -123.409 -123.409 230.025 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 121.6076 479.8891 1682.1068 9.1421 -18.6789 -1293.9859 45.1158 0.0000 0.0000 1025.1966 0.0000 1025.1966 1025.1966 0.0000 LINE MINIMIZER BRACKET: DX 0.00126798 0.00235437 DU -0.0774288 0.268935 DUDX -123.409 -0.620155 230.025 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 121.6627 479.8756 1682.1101 9.1414 -18.6786 -1294.0287 45.1170 0.0000 0.0000 1025.1997 0.0000 1025.1997 1025.1997 0.0000 LINE MINIMIZER BRACKET: DX 0.00126798 0.000235437 DU -0.0774288 0.00304991 DUDX -123.409 -0.620155 22.2481 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 121.6130 479.8877 1682.1072 9.1420 -18.6787 -1293.9904 45.1159 0.0000 0.0000 1025.1965 0.0000 1025.1965 1025.1965 0.0000 LINE MINIMIZER BRACKET: DX 2.35437e-05 0.000211893 DU -7.47513e-05 0.00312466 DUDX -0.620155 1.66637 22.2481 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 121.6121 479.8879 1682.1071 9.1420 -18.6788 -1293.9906 45.1159 0.0000 0.0000 1025.1956 0.0000 1025.1956 1025.1956 0.0000 LINE MINIMIZER BRACKET: DX 1.94919e-05 4.0518e-06 DU -0.00104093 0.000966176 DUDX -0.620155 1.27285 1.66637 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 121.6116 479.8880 1682.1071 9.1420 -18.6789 -1293.9891 45.1158 0.0000 0.0000 1025.1966 0.0000 1025.1966 1025.1966 0.0000 LINE MINIMIZER BRACKET: DX 1.94919e-06 4.0518e-06 DU -0.00106222 0.000966176 DUDX 1.08439 1.27285 1.66637 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 121.6121 479.8879 1682.1071 9.1420 -18.6788 -1293.9906 45.1159 0.0000 0.0000 1025.1956 0.0000 1025.1956 1025.1956 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 153.311 TO 0.153311 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 170.3725 494.7090 1681.8685 9.2690 -18.6675 -1292.3576 45.1424 0.0000 0.0000 1090.3362 0.0000 1090.3362 1090.3362 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0191539 DU 0 65.1406 DUDX -153.311 -153.311 6919.94 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 121.4353 480.3772 1682.0567 9.1219 -18.6775 -1293.8458 45.1168 0.0000 0.0000 1025.5845 0.0000 1025.5845 1025.5845 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00191539 DU 0 0.388975 DUDX -153.311 -153.311 557.399 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 121.4790 479.9750 1682.0958 9.1370 -18.6785 -1293.9603 45.1160 0.0000 0.0000 1025.1641 0.0000 1025.1641 1025.1641 0.0000 LINE MINIMIZER BRACKET: DX 0.00041198 0.00150341 DU -0.0315109 0.420486 DUDX -153.311 -1.82872 557.399 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 121.4434 480.0092 1682.0917 9.1353 -18.6784 -1293.9476 45.1161 0.0000 0.0000 1025.1696 0.0000 1025.1696 1025.1696 0.0000 LINE MINIMIZER BRACKET: DX 0.00041198 0.000150341 DU -0.0315109 0.0055895 DUDX -153.311 -1.82872 54.1161 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 121.4751 479.9784 1682.0954 9.1369 -18.6785 -1293.9572 45.1160 0.0000 0.0000 1025.1661 0.0000 1025.1661 1025.1661 0.0000 LINE MINIMIZER BRACKET: DX 0.00041198 1.50341e-05 DU -0.0315109 0.00199091 DUDX -153.311 -1.82872 3.77148 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 121.4786 479.9753 1682.0958 9.1370 -18.6786 -1293.9613 45.1160 0.0000 0.0000 1025.1629 0.0000 1025.1629 1025.1629 0.0000 LINE MINIMIZER BRACKET: DX 1.50341e-06 1.35307e-05 DU -0.00115046 0.00314137 DUDX -1.82872 -1.26631 3.77148 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 121.4783 479.9756 1682.0957 9.1370 -18.6785 -1293.9605 45.1160 0.0000 0.0000 1025.1636 0.0000 1025.1636 1025.1636 0.0000 LINE MINIMIZER BRACKET: DX 1.50341e-06 1.35307e-06 DU -0.00115046 0.000704837 DUDX -1.82872 -1.26631 -0.762878 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 121.4786 479.9753 1682.0958 9.1370 -18.6786 -1293.9613 45.1160 0.0000 0.0000 1025.1629 0.0000 1025.1629 1025.1629 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 39.0009 TO 0.0390009 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 227.3970 581.0260 1692.6080 19.6000 -18.6704 -1278.7651 45.4153 0.0000 0.0000 1268.6108 0.0000 1268.6108 1268.6108 0.0000 LINE MINIMIZER BRACKET: DX 0 0.133652 DU 0 243.448 DUDX -39.0009 -39.0009 3680.75 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 121.0267 481.2966 1682.1774 9.0675 -18.6778 -1292.8672 45.1011 0.0000 0.0000 1027.1243 0.0000 1027.1243 1027.1243 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0133652 DU 0 1.9614 DUDX -39.0009 -39.0009 332.696 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 121.3153 480.0252 1682.0942 9.1177 -18.6782 -1293.8498 45.1140 0.0000 0.0000 1025.1384 0.0000 1025.1384 1025.1384 0.0000 LINE MINIMIZER BRACKET: DX 0.00140308 0.0119621 DU -0.0245332 1.98593 DUDX -39.0009 -0.956887 332.696 PRESSURE: 1440 0 0 0 0 0 0 0 0 0 GPRESSURE: 1440 0 0 0 0 0 0 0 0 0 TIMING: 1440 CPU: 5.35724, 0.00365112/step Wall: 5.35724, 0.00365112/step, 0.000567953 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1440 121.1974 480.0823 1682.0948 9.1037 -18.6782 -1293.7564 45.1123 0.0000 0.0000 1025.1559 0.0000 1025.1559 1025.1559 0.0000 LINE MINIMIZER BRACKET: DX 0.00140308 0.00119621 DU -0.0245332 0.0175401 DUDX -39.0009 -0.956887 32.4117 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 121.3026 480.0302 1682.0942 9.1162 -18.6782 -1293.8398 45.1138 0.0000 0.0000 1025.1390 0.0000 1025.1390 1025.1390 0.0000 LINE MINIMIZER BRACKET: DX 0.00140308 0.000119621 DU -0.0245332 0.000661629 DUDX -39.0009 -0.956887 2.38015 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 121.3140 480.0257 1682.0942 9.1175 -18.6782 -1293.8478 45.1139 0.0000 0.0000 1025.1394 0.0000 1025.1394 1025.1394 0.0000 LINE MINIMIZER BRACKET: DX 0.00140308 1.19621e-05 DU -0.0245332 0.0010456 DUDX -39.0009 -0.956887 -0.623853 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 121.3153 480.0252 1682.0942 9.1177 -18.6782 -1293.8498 45.1140 0.0000 0.0000 1025.1384 0.0000 1025.1384 1025.1384 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 44.3835 TO 0.0443835 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 199.8315 519.5556 1689.5079 11.7662 -18.7175 -1277.8124 45.0152 0.0000 0.0000 1169.1465 0.0000 1169.1465 1169.1465 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0877389 DU 0 144.008 DUDX -44.3835 -44.3835 3337.86 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 122.3133 478.6810 1682.4431 9.0385 -18.6823 -1292.6419 45.0705 0.0000 0.0000 1026.2220 0.0000 1026.2220 1026.2220 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00877389 DU 0 1.08362 DUDX -44.3835 -44.3835 291.946 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 121.3597 479.7816 1682.1357 9.1024 -18.6787 -1293.6949 45.1078 0.0000 0.0000 1025.1136 0.0000 1025.1136 1025.1136 0.0000 LINE MINIMIZER BRACKET: DX 0.00115974 0.00761415 DU -0.0248046 1.10843 DUDX -44.3835 -0.410595 291.946 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 121.4035 479.6317 1682.1635 9.0934 -18.6793 -1293.5913 45.1038 0.0000 0.0000 1025.1253 0.0000 1025.1253 1025.1253 0.0000 LINE MINIMIZER BRACKET: DX 0.00115974 0.000761415 DU -0.0248046 0.011708 DUDX -44.3835 -0.410595 28.8288 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 121.3636 479.7662 1682.1384 9.1015 -18.6788 -1293.6864 45.1074 0.0000 0.0000 1025.1119 0.0000 1025.1119 1025.1119 0.0000 LINE MINIMIZER BRACKET: DX 7.61415e-05 0.000685273 DU -0.00165007 0.0133581 DUDX -0.410595 2.51327 28.8288 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 121.3632 479.7678 1682.1382 9.1015 -18.6788 -1293.6874 45.1074 0.0000 0.0000 1025.1119 0.0000 1025.1119 1025.1119 0.0000 LINE MINIMIZER BRACKET: DX 6.85273e-05 7.61415e-06 DU -0.00172508 7.50175e-05 DUDX -0.410595 2.21895 2.51327 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 121.3628 479.7691 1682.1379 9.1016 -18.6788 -1293.6870 45.1074 0.0000 0.0000 1025.1132 0.0000 1025.1132 1025.1132 0.0000 LINE MINIMIZER BRACKET: DX 6.85273e-06 7.61415e-06 DU -0.00131662 7.50175e-05 DUDX 1.95757 2.21895 2.51327 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 121.3632 479.7678 1682.1382 9.1015 -18.6788 -1293.6874 45.1074 0.0000 0.0000 1025.1119 0.0000 1025.1119 1025.1119 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 43.3763 TO 0.0433763 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 155.9237 506.8393 1685.2004 12.3486 -18.7290 -1285.2962 44.9736 0.0000 0.0000 1101.2603 0.0000 1101.2603 1101.2603 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0644175 DU 0 76.1485 DUDX -43.3763 -43.3763 2423.32 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 121.2485 479.6567 1682.2382 9.2042 -18.6842 -1293.1159 45.0694 0.0000 0.0000 1025.6170 0.0000 1025.6170 1025.6170 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00644175 DU 0 0.505139 DUDX -43.3763 -43.3763 200.316 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 121.2849 479.7030 1682.1527 9.1161 -18.6800 -1293.5890 45.1002 0.0000 0.0000 1025.0879 0.0000 1025.0879 1025.0879 0.0000 LINE MINIMIZER BRACKET: DX 0.00114711 0.00529464 DU -0.0239192 0.529058 DUDX -43.3763 -0.467752 200.316 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 121.2572 479.6795 1682.1599 9.1234 -18.6802 -1293.5434 45.0970 0.0000 0.0000 1025.0933 0.0000 1025.0933 1025.0933 0.0000 LINE MINIMIZER BRACKET: DX 0.00114711 0.000529464 DU -0.0239192 0.00536593 DUDX -43.3763 -0.467752 19.6186 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 121.2819 479.7005 1682.1534 9.1168 -18.6800 -1293.5854 45.0999 0.0000 0.0000 1025.0871 0.0000 1025.0871 1025.0871 0.0000 LINE MINIMIZER BRACKET: DX 5.29464e-05 0.000476518 DU -0.000879535 0.00624546 DUDX -0.467752 1.54269 19.6186 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 121.2822 479.7007 1682.1533 9.1167 -18.6801 -1293.5858 45.0999 0.0000 0.0000 1025.0870 0.0000 1025.0870 1025.0870 0.0000 LINE MINIMIZER BRACKET: DX 4.76518e-05 5.29464e-06 DU -0.000966754 8.72191e-05 DUDX -0.467752 1.34148 1.54269 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 121.2824 479.7010 1682.1533 9.1167 -18.6801 -1293.5854 45.1000 0.0000 0.0000 1025.0879 0.0000 1025.0879 1025.0879 0.0000 LINE MINIMIZER BRACKET: DX 4.76518e-06 5.29464e-06 DU -0.000889514 8.72191e-05 DUDX 1.16089 1.34148 1.54269 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 121.2822 479.7007 1682.1533 9.1167 -18.6801 -1293.5858 45.0999 0.0000 0.0000 1025.0870 0.0000 1025.0870 1025.0870 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 42.9351 TO 0.0429351 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 150.7870 496.4442 1683.4530 11.6809 -18.7512 -1292.7661 44.9584 0.0000 0.0000 1075.8062 0.0000 1075.8062 1075.8062 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0526136 DU 0 50.7192 DUDX -42.9351 -42.9351 1991.22 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 121.6066 479.7029 1682.1784 9.2194 -18.6870 -1293.6965 45.0659 0.0000 0.0000 1025.3898 0.0000 1025.3898 1025.3898 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00526136 DU 0 0.30285 DUDX -42.9351 -42.9351 157.109 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 121.3025 479.6702 1682.1573 9.1355 -18.6813 -1293.6126 45.0923 0.0000 0.0000 1025.0639 0.0000 1025.0639 1025.0639 0.0000 LINE MINIMIZER BRACKET: DX 0.00112391 0.00413745 DU -0.0231145 0.325965 DUDX -42.9351 -0.339248 157.109 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 121.3167 479.6632 1682.1588 9.1430 -18.6820 -1293.6240 45.0895 0.0000 0.0000 1025.0652 0.0000 1025.0652 1025.0652 0.0000 LINE MINIMIZER BRACKET: DX 0.00112391 0.000413745 DU -0.0231145 0.00133523 DUDX -42.9351 -0.339248 15.4151 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 121.3038 479.6694 1682.1574 9.1363 -18.6813 -1293.6143 45.0920 0.0000 0.0000 1025.0633 0.0000 1025.0633 1025.0633 0.0000 LINE MINIMIZER BRACKET: DX 4.13745e-05 0.000372371 DU -0.000600063 0.00193529 DUDX -0.339248 1.2374 15.4151 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 121.3036 479.6695 1682.1574 9.1362 -18.6812 -1293.6150 45.0920 0.0000 0.0000 1025.0625 0.0000 1025.0625 1025.0625 0.0000 LINE MINIMIZER BRACKET: DX 3.72371e-05 4.13745e-06 DU -0.00133879 0.000738725 DUDX -0.339248 1.07819 1.2374 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 121.3035 479.6695 1682.1574 9.1361 -18.6813 -1293.6142 45.0921 0.0000 0.0000 1025.0631 0.0000 1025.0631 1025.0631 0.0000 LINE MINIMIZER BRACKET: DX 3.72371e-06 4.13745e-06 DU -0.000593409 0.000738725 DUDX 0.936764 1.07819 1.2374 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 121.3036 479.6695 1682.1574 9.1362 -18.6812 -1293.6150 45.0920 0.0000 0.0000 1025.0625 0.0000 1025.0625 1025.0625 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 46.1415 TO 0.0461415 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 142.9392 484.3530 1684.2423 9.7052 -18.7299 -1293.0947 44.8539 0.0000 0.0000 1054.2692 0.0000 1054.2692 1054.2692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0390959 DU 0 29.2067 DUDX -46.1415 -46.1415 1567.57 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 121.9778 479.1007 1682.3217 9.1184 -18.6863 -1293.6949 45.0532 0.0000 0.0000 1025.1906 0.0000 1025.1906 1025.1906 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00390959 DU 0 0.128087 DUDX -46.1415 -46.1415 110.542 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 121.4666 479.4795 1682.2051 9.1292 -18.6828 -1293.6417 45.0804 0.0000 0.0000 1025.0362 0.0000 1025.0362 1025.0362 0.0000 LINE MINIMIZER BRACKET: DX 0.00114313 0.00276646 DU -0.026273 0.15436 DUDX -46.1415 -0.347853 110.542 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 121.5102 479.4365 1682.2167 9.1278 -18.6832 -1293.6442 45.0776 0.0000 0.0000 1025.0414 0.0000 1025.0414 1025.0414 0.0000 LINE MINIMIZER BRACKET: DX 0.00114313 0.000276646 DU -0.026273 0.00510803 DUDX -46.1415 -0.347853 10.7514 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 121.4709 479.4752 1682.2063 9.1291 -18.6829 -1293.6422 45.0801 0.0000 0.0000 1025.0363 0.0000 1025.0363 1025.0363 0.0000 LINE MINIMIZER BRACKET: DX 0.00114313 2.76646e-05 DU -0.026273 2.26852e-05 DUDX -46.1415 -0.347853 0.7604 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 121.4672 479.4789 1682.2053 9.1292 -18.6828 -1293.6400 45.0803 0.0000 0.0000 1025.0380 0.0000 1025.0380 1025.0380 0.0000 LINE MINIMIZER BRACKET: DX 0.00114313 4.12001e-06 DU -0.026273 0.00179839 DUDX -46.1415 -0.347853 -0.181629 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 121.4666 479.4795 1682.2051 9.1292 -18.6828 -1293.6417 45.0804 0.0000 0.0000 1025.0362 0.0000 1025.0362 1025.0362 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 45.5546 TO 0.0455546 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 135.9506 483.0203 1683.6870 9.6893 -18.6931 -1292.7073 44.8418 0.0000 0.0000 1045.7885 0.0000 1045.7885 1045.7885 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0321448 DU 0 20.7523 DUDX -45.5546 -45.5546 1370.47 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 121.8102 479.1249 1682.3338 9.1182 -18.6840 -1293.6421 45.0455 0.0000 0.0000 1025.1064 0.0000 1025.1064 1025.1064 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00321448 DU 0 0.0701612 DUDX -45.5546 -45.5546 90.0319 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 121.5553 479.3422 1682.2490 9.1237 -18.6831 -1293.6430 45.0683 0.0000 0.0000 1025.0125 0.0000 1025.0125 1025.0125 0.0000 LINE MINIMIZER BRACKET: DX 0.00108661 0.00212787 DU -0.0237745 0.0939357 DUDX -45.5546 0.294446 90.0319 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 121.5452 479.3551 1682.2447 9.1242 -18.6831 -1293.6428 45.0695 0.0000 0.0000 1025.0128 0.0000 1025.0128 1025.0128 0.0000 LINE MINIMIZER BRACKET: DX 0.000108661 0.00212787 DU -0.00028657 0.0939357 DUDX -4.29511 0.294446 90.0319 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 121.5543 479.3435 1682.2486 9.1238 -18.6830 -1293.6413 45.0684 0.0000 0.0000 1025.0142 0.0000 1025.0142 1025.0142 0.0000 LINE MINIMIZER BRACKET: DX 1.08661e-05 0.00212787 DU -0.00170091 0.0939357 DUDX -0.165894 0.294446 90.0319 PRESSURE: 1480 0 0 0 0 0 0 0 0 0 GPRESSURE: 1480 0 0 0 0 0 0 0 0 0 TIMING: 1480 CPU: 5.50333, 0.00365227/step Wall: 5.50333, 0.00365227/step, 0.000527551 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1480 121.5552 479.3423 1682.2490 9.1237 -18.6831 -1293.6429 45.0683 0.0000 0.0000 1025.0126 0.0000 1025.0126 1025.0126 0.0000 LINE MINIMIZER BRACKET: DX 1.08661e-06 0.00212787 DU -0.000161826 0.0939357 DUDX 0.247595 0.294446 90.0319 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 121.5553 479.3422 1682.2490 9.1237 -18.6831 -1293.6430 45.0683 0.0000 0.0000 1025.0125 0.0000 1025.0125 1025.0125 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 46.0778 TO 0.0460778 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 128.2687 483.6236 1682.4125 9.9002 -18.6969 -1294.3763 44.8899 0.0000 0.0000 1036.0217 0.0000 1036.0217 1036.0217 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0251007 DU 0 11.0093 DUDX -46.0778 -46.0778 965.179 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 121.6505 479.3639 1682.2735 9.1479 -18.6848 -1293.7786 45.0418 0.0000 0.0000 1025.0142 0.0000 1025.0142 1025.0142 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00251007 DU 0 0.00179174 DUDX -46.0778 -46.0778 47.2381 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 121.5862 479.3418 1682.2623 9.1341 -18.6839 -1293.7117 45.0550 0.0000 0.0000 1024.9839 0.0000 1024.9839 1024.9839 0.0000 LINE MINIMIZER BRACKET: DX 0.00123589 0.00127418 DU -0.0285306 0.0303223 DUDX -46.0778 -0.075124 47.2381 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 121.5912 479.3430 1682.2635 9.1354 -18.6839 -1293.7197 45.0537 0.0000 0.0000 1024.9831 0.0000 1024.9831 1024.9831 0.0000 LINE MINIMIZER BRACKET: DX 0.000127418 0.00114676 DU -0.000780901 0.0311032 DUDX -0.075124 4.66174 47.2381 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 121.5901 479.3427 1682.2633 9.1351 -18.6839 -1293.7180 45.0540 0.0000 0.0000 1024.9832 0.0000 1024.9832 1024.9832 0.0000 LINE MINIMIZER BRACKET: DX 2.7524e-05 0.00114676 DU -9.93833e-05 0.0311032 DUDX 3.6372 4.66174 47.2381 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 121.5912 479.3430 1682.2635 9.1354 -18.6839 -1293.7197 45.0537 0.0000 0.0000 1024.9831 0.0000 1024.9831 1024.9831 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 56.358 TO 0.056358 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 124.3830 480.3509 1682.4349 9.3455 -18.6911 -1293.2458 44.8885 0.0000 0.0000 1029.4658 0.0000 1029.4658 1029.4658 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0157484 DU 0 4.48264 DUDX -56.358 -56.358 693.288 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 121.6418 479.2270 1682.3098 9.1327 -18.6850 -1293.7131 45.0305 0.0000 0.0000 1024.9436 0.0000 1024.9436 1024.9436 0.0000 LINE MINIMIZER BRACKET: DX 0.00157484 0.0141736 DU -0.0395151 4.52216 DUDX -56.358 4.74945 693.288 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 121.6345 479.2365 1682.3059 9.1327 -18.6848 -1293.7128 45.0327 0.0000 0.0000 1024.9447 0.0000 1024.9447 1024.9447 0.0000 LINE MINIMIZER BRACKET: DX 0.000157484 0.0141736 DU -0.00105794 4.52216 DUDX -1.33511 4.74945 693.288 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 121.6402 479.2289 1682.3090 9.1327 -18.6847 -1293.7123 45.0309 0.0000 0.0000 1024.9447 0.0000 1024.9447 1024.9447 0.0000 LINE MINIMIZER BRACKET: DX 3.26132e-05 0.0141736 DU -0.00110617 4.52216 DUDX 3.49066 4.74945 693.288 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 121.6418 479.2270 1682.3098 9.1327 -18.6850 -1293.7131 45.0305 0.0000 0.0000 1024.9436 0.0000 1024.9436 1024.9436 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 81.1826 TO 0.0811826 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 123.8865 479.4374 1682.3360 9.2799 -18.6737 -1292.6974 44.8884 0.0000 0.0000 1028.4572 0.0000 1028.4572 1028.4572 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00985968 DU 0 3.51357 DUDX -81.1826 -81.1826 906.1 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 121.6541 479.1054 1682.3298 9.1267 -18.6839 -1293.6432 45.0106 0.0000 0.0000 1024.8996 0.0000 1024.8996 1024.8996 0.0000 LINE MINIMIZER BRACKET: DX 0.000985968 0.00887371 DU -0.0440561 3.55763 DUDX -81.1826 -10.399 906.1 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 121.7050 479.0215 1682.3309 9.1253 -18.6829 -1293.5762 44.9938 0.0000 0.0000 1024.9175 0.0000 1024.9175 1024.9175 0.0000 LINE MINIMIZER BRACKET: DX 0.000985968 0.000887371 DU -0.0440561 0.0179231 DUDX -81.1826 -10.399 53.5424 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 121.6601 479.0894 1682.3312 9.1262 -18.6834 -1293.6308 45.0077 0.0000 0.0000 1024.9004 0.0000 1024.9004 1024.9004 0.0000 LINE MINIMIZER BRACKET: DX 0.000985968 0.000150796 DU -0.0440561 0.000799863 DUDX -81.1826 -10.399 0.398286 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 121.6560 479.1000 1682.3303 9.1266 -18.6837 -1293.6403 45.0096 0.0000 0.0000 1024.8985 0.0000 1024.8985 1024.8985 0.0000 LINE MINIMIZER BRACKET: DX 4.993e-05 0.000100866 DU -0.00108909 0.00188895 DUDX -10.399 -6.81933 0.398286 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 121.6565 479.0986 1682.3304 9.1265 -18.6838 -1293.6378 45.0094 0.0000 0.0000 1024.8997 0.0000 1024.8997 1024.8997 0.0000 LINE MINIMIZER BRACKET: DX 4.993e-05 1.34624e-05 DU -0.00108909 0.0012336 DUDX -10.399 -6.81933 -5.85735 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 121.6560 479.1000 1682.3303 9.1266 -18.6837 -1293.6403 45.0096 0.0000 0.0000 1024.8985 0.0000 1024.8985 1024.8985 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 101.718 TO 0.101718 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 122.0375 480.4632 1682.0446 9.4314 -18.6759 -1293.1171 44.9068 0.0000 0.0000 1027.0906 0.0000 1027.0906 1027.0906 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00795686 DU 0 2.19209 DUDX -101.718 -101.718 787.03 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 121.5449 479.1488 1682.2833 9.1442 -18.6828 -1293.6043 44.9895 0.0000 0.0000 1024.8236 0.0000 1024.8236 1024.8236 0.0000 LINE MINIMIZER BRACKET: DX 0.0010728 0.00688405 DU -0.0748612 2.26695 DUDX -101.718 -34.9862 787.03 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 121.4997 479.2006 1682.2378 9.1594 -18.6820 -1293.5744 44.9776 0.0000 0.0000 1024.8187 0.0000 1024.8187 1024.8187 0.0000 LINE MINIMIZER BRACKET: DX 0.000688405 0.00619565 DU -0.00490485 2.27185 DUDX -34.9862 18.1632 787.03 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 121.5136 479.1801 1682.2551 9.1536 -18.6823 -1293.5858 44.9818 0.0000 0.0000 1024.8161 0.0000 1024.8161 1024.8161 0.0000 LINE MINIMIZER BRACKET: DX 0.000441182 0.000247223 DU -0.00753868 0.00263384 DUDX -34.9862 -1.9177 18.1632 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 121.5121 479.1821 1682.2534 9.1542 -18.6823 -1293.5845 44.9814 0.0000 0.0000 1024.8163 0.0000 1024.8163 1024.8163 0.0000 LINE MINIMIZER BRACKET: DX 0.000441182 2.47223e-05 DU -0.00753868 0.000190543 DUDX -34.9862 -1.9177 0.0375563 LINE MINIMIZER REDUCING GRADIENT FROM 180.156 TO 0.180156 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 121.6565 480.0090 1682.2209 9.3595 -18.6738 -1292.7473 44.9057 0.0000 0.0000 1026.7306 0.0000 1026.7306 1026.7306 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0048228 DU 0 1.91432 DUDX -180.156 -180.156 1143.7 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 121.3988 479.1878 1682.1764 9.1692 -18.6809 -1293.4876 44.9632 0.0000 0.0000 1024.7268 0.0000 1024.7268 1024.7268 0.0000 LINE MINIMIZER BRACKET: DX 0.000752795 0.00407001 DU -0.0894436 2.00376 DUDX -180.156 -50.1838 1143.7 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 121.3580 479.2081 1682.1332 9.1799 -18.6804 -1293.4306 44.9543 0.0000 0.0000 1024.7226 0.0000 1024.7226 1024.7226 0.0000 LINE MINIMIZER BRACKET: DX 0.000407001 0.003663 DU -0.00421768 2.00798 DUDX -50.1838 35.6249 1143.7 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 121.3721 479.1988 1682.1497 9.1756 -18.6807 -1293.4517 44.9576 0.0000 0.0000 1024.7215 0.0000 1024.7215 1024.7215 0.0000 LINE MINIMIZER BRACKET: DX 0.000249357 0.000157644 DU -0.00534071 0.00112303 DUDX -50.1838 1.18323 35.6249 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 121.3745 479.1975 1682.1523 9.1749 -18.6807 -1293.4564 44.9582 0.0000 0.0000 1024.7203 0.0000 1024.7203 1024.7203 0.0000 LINE MINIMIZER BRACKET: DX 0.000224421 2.49357e-05 DU -0.00649336 0.00115265 DUDX -50.1838 -4.12199 1.18323 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 121.3743 479.1976 1682.1521 9.1750 -18.6806 -1293.4558 44.9581 0.0000 0.0000 1024.7206 0.0000 1024.7206 1024.7206 0.0000 LINE MINIMIZER BRACKET: DX 0.000224421 2.49357e-06 DU -0.00649336 0.000268579 DUDX -50.1838 -4.12199 -3.5966 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 121.3745 479.1975 1682.1523 9.1749 -18.6807 -1293.4564 44.9582 0.0000 0.0000 1024.7203 0.0000 1024.7203 1024.7203 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 142.445 TO 0.142445 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 122.7352 479.2642 1682.4213 9.1271 -18.6775 -1292.2219 44.8906 0.0000 0.0000 1027.5390 0.0000 1027.5390 1027.5390 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00639031 DU 0 2.81862 DUDX -142.445 -142.445 1105.04 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 121.3821 479.0909 1682.1023 9.1549 -18.6805 -1293.3356 44.9443 0.0000 0.0000 1024.6583 0.0000 1024.6583 1024.6583 0.0000 LINE MINIMIZER BRACKET: DX 0.000779977 0.00561033 DU -0.0620316 2.88065 DUDX -142.445 -19.1058 1105.04 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 121.4148 479.0326 1682.0734 9.1429 -18.6801 -1293.2469 44.9352 0.0000 0.0000 1024.6719 0.0000 1024.6719 1024.6719 0.0000 LINE MINIMIZER BRACKET: DX 0.000779977 0.000561033 DU -0.0620316 0.0135932 DUDX -142.445 -19.1058 75.9193 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 121.3874 479.0767 1682.0953 9.1520 -18.6804 -1293.3174 44.9422 0.0000 0.0000 1024.6558 0.0000 1024.6558 1024.6558 0.0000 LINE MINIMIZER BRACKET: DX 0.000123677 0.000437356 DU -0.00249066 0.0160838 DUDX -19.1058 1.40653 75.9193 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 121.3868 479.0781 1682.0960 9.1523 -18.6805 -1293.3207 44.9424 0.0000 0.0000 1024.6544 0.0000 1024.6544 1024.6544 0.0000 LINE MINIMIZER BRACKET: DX 0.000111309 1.23677e-05 DU -0.00389696 0.0014063 DUDX -19.1058 -0.652389 1.40653 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 121.3869 479.0779 1682.0959 9.1523 -18.6805 -1293.3205 44.9424 0.0000 0.0000 1024.6543 0.0000 1024.6543 1024.6543 0.0000 LINE MINIMIZER BRACKET: DX 1.23677e-06 1.11309e-05 DU -0.00010154 0.00150784 DUDX -0.652389 -0.446113 1.40653 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 121.3869 479.0778 1682.0958 9.1523 -18.6805 -1293.3197 44.9424 0.0000 0.0000 1024.6549 0.0000 1024.6549 1024.6549 0.0000 LINE MINIMIZER BRACKET: DX 1.23677e-06 1.11309e-06 DU -0.00010154 0.000625943 DUDX -0.652389 -0.446113 -0.260132 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 121.3869 479.0779 1682.0959 9.1523 -18.6805 -1293.3205 44.9424 0.0000 0.0000 1024.6543 0.0000 1024.6543 1024.6543 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 118.881 TO 0.118881 PRESSURE: 1520 0 0 0 0 0 0 0 0 0 GPRESSURE: 1520 0 0 0 0 0 0 0 0 0 TIMING: 1520 CPU: 5.64954, 0.00365525/step Wall: 5.64954, 0.00365525/step, 0.000487367 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1520 122.6773 479.6076 1682.2531 9.3477 -18.6976 -1291.6810 44.8863 0.0000 0.0000 1028.3935 0.0000 1028.3935 1028.3935 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00880748 DU 0 3.73915 DUDX -118.881 -118.881 1001.64 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 121.3816 478.9755 1682.0414 9.1351 -18.6826 -1293.1864 44.9295 0.0000 0.0000 1024.5942 0.0000 1024.5942 1024.5942 0.0000 LINE MINIMIZER BRACKET: DX 0.000963378 0.0078441 DU -0.0600987 3.79925 DUDX -118.881 -6.46308 1001.64 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 121.4039 478.9203 1682.0065 9.1283 -18.6838 -1293.0699 44.9203 0.0000 0.0000 1024.6256 0.0000 1024.6256 1024.6256 0.0000 LINE MINIMIZER BRACKET: DX 0.000963378 0.00078441 DU -0.0600987 0.031432 DUDX -118.881 -6.46308 87.1216 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 121.3827 478.9688 1682.0375 9.1342 -18.6827 -1293.1738 44.9286 0.0000 0.0000 1024.5953 0.0000 1024.5953 1024.5953 0.0000 LINE MINIMIZER BRACKET: DX 0.000963378 7.8441e-05 DU -0.0600987 0.00111749 DUDX -118.881 -6.46308 2.81098 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 121.3818 478.9744 1682.0408 9.1350 -18.6824 -1293.1826 44.9294 0.0000 0.0000 1024.5964 0.0000 1024.5964 1024.5964 0.0000 LINE MINIMIZER BRACKET: DX 0.000963378 1.22402e-05 DU -0.0600987 0.00217056 DUDX -118.881 -6.46308 -5.01912 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 121.3816 478.9755 1682.0414 9.1351 -18.6826 -1293.1864 44.9295 0.0000 0.0000 1024.5942 0.0000 1024.5942 1024.5942 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 111.738 TO 0.111738 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 122.3198 479.8682 1681.8821 9.6504 -18.7024 -1291.6925 44.8840 0.0000 0.0000 1028.2097 0.0000 1028.2097 1028.2097 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00902832 DU 0 3.61546 DUDX -111.738 -111.738 920.34 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 121.3189 478.9029 1681.9911 9.1562 -18.6847 -1293.0648 44.9194 0.0000 0.0000 1024.5391 0.0000 1024.5391 1024.5391 0.0000 LINE MINIMIZER BRACKET: DX 0.000984783 0.00804354 DU -0.0551647 3.67063 DUDX -111.738 -1.65545 920.34 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 121.2975 478.8744 1681.9553 9.1799 -18.6865 -1292.9584 44.9121 0.0000 0.0000 1024.5743 0.0000 1024.5743 1024.5743 0.0000 LINE MINIMIZER BRACKET: DX 0.000984783 0.000804354 DU -0.0551647 0.0352418 DUDX -111.738 -1.65545 88.7164 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 121.3155 478.8988 1681.9873 9.1583 -18.6848 -1293.0535 44.9187 0.0000 0.0000 1024.5403 0.0000 1024.5403 1024.5403 0.0000 LINE MINIMIZER BRACKET: DX 0.000984783 8.04354e-05 DU -0.0551647 0.00123779 DUDX -111.738 -1.65545 7.37179 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 121.3185 478.9025 1681.9907 9.1564 -18.6847 -1293.0636 44.9193 0.0000 0.0000 1024.5392 0.0000 1024.5392 1024.5392 0.0000 LINE MINIMIZER BRACKET: DX 0.000984783 8.04354e-06 DU -0.0551647 0.000163636 DUDX -111.738 -1.65545 -0.754166 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 121.3189 478.9029 1681.9911 9.1562 -18.6847 -1293.0648 44.9194 0.0000 0.0000 1024.5390 0.0000 1024.5390 1024.5390 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 107.042 TO 0.107042 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 123.5521 478.2763 1682.1965 9.4943 -18.6989 -1291.4980 44.8618 0.0000 0.0000 1028.1842 0.0000 1028.1842 1028.1842 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00838302 DU 0 3.64511 DUDX -107.042 -107.042 979.248 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 121.3820 478.6735 1681.9857 9.1732 -18.6862 -1292.9428 44.9098 0.0000 0.0000 1024.4952 0.0000 1024.4952 1024.4952 0.0000 LINE MINIMIZER BRACKET: DX 0.000838302 0.00754472 DU -0.0438205 3.68893 DUDX -107.042 0.412455 979.248 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 121.3741 478.6948 1681.9860 9.1713 -18.6859 -1292.9554 44.9108 0.0000 0.0000 1024.4957 0.0000 1024.4957 1024.4957 0.0000 LINE MINIMIZER BRACKET: DX 8.38302e-05 0.00754472 DU -0.000490833 3.68893 DUDX -10.3527 0.412455 979.248 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 121.3812 478.6756 1681.9857 9.1730 -18.6861 -1292.9445 44.9099 0.0000 0.0000 1024.4950 0.0000 1024.4950 1024.4950 0.0000 LINE MINIMIZER BRACKET: DX 7.54472e-05 8.38302e-06 DU -0.000719681 0.000228848 DUDX -10.3527 -0.662504 0.412455 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 121.3813 478.6754 1681.9857 9.1730 -18.6861 -1292.9445 44.9099 0.0000 0.0000 1024.4948 0.0000 1024.4948 1024.4948 0.0000 LINE MINIMIZER BRACKET: DX 8.38302e-07 7.54472e-06 DU -0.00016172 0.000390569 DUDX -0.662504 -0.558494 0.412455 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 121.3814 478.6752 1681.9857 9.1731 -18.6861 -1292.9439 44.9099 0.0000 0.0000 1024.4952 0.0000 1024.4952 1024.4952 0.0000 LINE MINIMIZER BRACKET: DX 8.38302e-07 7.54472e-07 DU -0.00016172 0.000389688 DUDX -0.662504 -0.558494 -0.460089 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 121.3813 478.6754 1681.9857 9.1730 -18.6861 -1292.9445 44.9099 0.0000 0.0000 1024.4948 0.0000 1024.4948 1024.4948 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 84.9801 TO 0.0849801 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 123.9868 476.8376 1682.6937 9.3080 -18.7033 -1290.5590 44.8364 0.0000 0.0000 1028.4001 0.0000 1028.4001 1028.4001 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0101293 DU 0 3.90524 DUDX -84.9801 -84.9801 859.74 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 121.4903 478.3103 1682.0248 9.1647 -18.6879 -1292.7445 44.8990 0.0000 0.0000 1024.4567 0.0000 1024.4567 1024.4567 0.0000 LINE MINIMIZER BRACKET: DX 0.00101293 0.00911641 DU -0.038109 3.94335 DUDX -84.9801 8.27963 859.74 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 121.4779 478.3451 1682.0206 9.1653 -18.6876 -1292.7648 44.9000 0.0000 0.0000 1024.4565 0.0000 1024.4565 1024.4565 0.0000 LINE MINIMIZER BRACKET: DX 0.000911641 0.000101293 DU -0.0383449 0.000235907 DUDX -84.9801 -1.06817 8.27963 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 121.4798 478.3396 1682.0212 9.1652 -18.6876 -1292.7617 44.8999 0.0000 0.0000 1024.4564 0.0000 1024.4564 1024.4564 0.0000 LINE MINIMIZER BRACKET: DX 1.5925e-05 8.53684e-05 DU -5.34096e-05 0.000289317 DUDX -1.06817 0.400525 8.27963 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 121.4796 478.3401 1682.0212 9.1652 -18.6876 -1292.7636 44.8999 0.0000 0.0000 1024.4549 0.0000 1024.4549 1024.4549 0.0000 LINE MINIMIZER BRACKET: DX 1.43325e-05 1.5925e-06 DU -0.00160505 0.00155165 DUDX -1.06817 0.253065 0.400525 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 121.4795 478.3406 1682.0211 9.1652 -18.6876 -1292.7634 44.8999 0.0000 0.0000 1024.4553 0.0000 1024.4553 1024.4553 0.0000 LINE MINIMIZER BRACKET: DX 1.43325e-06 1.5925e-06 DU -0.000455261 0.00155165 DUDX 0.123829 0.253065 0.400525 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 121.4796 478.3401 1682.0212 9.1652 -18.6876 -1292.7636 44.8999 0.0000 0.0000 1024.4549 0.0000 1024.4549 1024.4549 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 73.5284 TO 0.0735284 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 121.2712 478.3923 1682.5967 9.2767 -18.7026 -1289.6376 44.8276 0.0000 0.0000 1028.0244 0.0000 1028.0244 1028.0244 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0109926 DU 0 3.5695 DUDX -73.5284 -73.5284 727.506 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 121.3217 478.1809 1682.0517 9.1509 -18.6890 -1292.4861 44.8893 0.0000 0.0000 1024.4195 0.0000 1024.4195 1024.4195 0.0000 LINE MINIMIZER BRACKET: DX 0.00109926 0.00989336 DU -0.0354356 3.60493 DUDX -73.5284 5.41576 727.506 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 121.3361 478.1953 1682.0483 9.1521 -18.6890 -1292.5148 44.8903 0.0000 0.0000 1024.4184 0.0000 1024.4184 1024.4184 0.0000 LINE MINIMIZER BRACKET: DX 0.000989336 0.000109926 DU -0.0364575 0.00102194 DUDX -73.5284 -2.496 5.41576 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 121.3346 478.1937 1682.0487 9.1520 -18.6891 -1292.5110 44.8902 0.0000 0.0000 1024.4192 0.0000 1024.4192 1024.4192 0.0000 LINE MINIMIZER BRACKET: DX 0.000989336 1.16334e-05 DU -0.0364575 0.0007477 DUDX -73.5284 -2.496 -1.66131 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 121.3361 478.1953 1682.0483 9.1521 -18.6890 -1292.5148 44.8903 0.0000 0.0000 1024.4184 0.0000 1024.4184 1024.4184 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 79.2247 TO 0.0792247 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 120.7875 478.4639 1682.5033 9.1834 -18.6964 -1289.4735 44.8085 0.0000 0.0000 1027.5766 0.0000 1027.5766 1027.5766 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00966622 DU 0 3.15817 DUDX -79.2247 -79.2247 736 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 121.1370 478.0783 1682.0738 9.1393 -18.6898 -1292.2374 44.8793 0.0000 0.0000 1024.3805 0.0000 1024.3805 1024.3805 0.0000 LINE MINIMIZER BRACKET: DX 0.000966622 0.0086996 DU -0.0379729 3.19614 DUDX -79.2247 1.55107 736 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 121.1555 478.0887 1682.0710 9.1404 -18.6896 -1292.2678 44.8804 0.0000 0.0000 1024.3785 0.0000 1024.3785 1024.3785 0.0000 LINE MINIMIZER BRACKET: DX 0.00086996 9.66622e-05 DU -0.0399422 0.00196929 DUDX -79.2247 -6.54409 1.55107 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 121.1532 478.0874 1682.0713 9.1402 -18.6896 -1292.2622 44.8802 0.0000 0.0000 1024.3806 0.0000 1024.3806 1024.3806 0.0000 LINE MINIMIZER BRACKET: DX 0.00086996 1.17503e-05 DU -0.0399422 0.00211291 DUDX -79.2247 -6.54409 -5.5628 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 121.1555 478.0887 1682.0710 9.1404 -18.6896 -1292.2678 44.8804 0.0000 0.0000 1024.3785 0.0000 1024.3785 1024.3785 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 80.0096 TO 0.0800096 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 121.7148 476.5754 1682.6574 9.1654 -18.7003 -1289.3485 44.7770 0.0000 0.0000 1026.8411 0.0000 1026.8411 1026.8411 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00941247 DU 0 2.46263 DUDX -80.0096 -80.0096 605.696 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 121.1025 477.7688 1682.1160 9.1217 -18.6911 -1291.9462 44.8652 0.0000 0.0000 1024.3371 0.0000 1024.3371 1024.3371 0.0000 LINE MINIMIZER BRACKET: DX 0.00110215 0.00831032 DU -0.0414238 2.50406 DUDX -80.0096 -0.29616 605.696 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 121.0834 477.5522 1682.1543 9.1115 -18.6919 -1291.7026 44.8544 0.0000 0.0000 1024.3613 0.0000 1024.3613 1024.3613 0.0000 LINE MINIMIZER BRACKET: DX 0.00110215 0.000831032 DU -0.0414238 0.0242004 DUDX -80.0096 -0.29616 59.964 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 121.0998 477.7462 1682.1197 9.1206 -18.6914 -1291.9231 44.8641 0.0000 0.0000 1024.3359 0.0000 1024.3359 1024.3359 0.0000 LINE MINIMIZER BRACKET: DX 8.31032e-05 0.000747929 DU -0.00119424 0.0253946 DUDX -0.29616 5.72651 59.964 PRESSURE: 1560 0 0 0 0 0 0 0 0 0 GPRESSURE: 1560 0 0 0 0 0 0 0 0 0 TIMING: 1560 CPU: 5.79549, 0.00364863/step Wall: 5.79549, 0.00364863/step, 0.000445943 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1560 121.1002 477.7494 1682.1192 9.1207 -18.6914 -1291.9257 44.8643 0.0000 0.0000 1024.3367 0.0000 1024.3367 1024.3367 0.0000 LINE MINIMIZER BRACKET: DX 1.18398e-05 0.000747929 DU -0.000846307 0.0253946 DUDX 4.86706 5.72651 59.964 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 121.0998 477.7462 1682.1197 9.1206 -18.6914 -1291.9231 44.8641 0.0000 0.0000 1024.3359 0.0000 1024.3359 1024.3359 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 89.5439 TO 0.0895439 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 121.2254 476.5257 1682.5010 9.1406 -18.7044 -1289.2355 44.7610 0.0000 0.0000 1026.2138 0.0000 1026.2138 1026.2138 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00696648 DU 0 1.87793 DUDX -89.5439 -89.5439 631.488 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 121.0235 477.4747 1682.1466 9.1057 -18.6930 -1291.6067 44.8482 0.0000 0.0000 1024.2991 0.0000 1024.2991 1024.2991 0.0000 LINE MINIMIZER BRACKET: DX 0.000868545 0.00609794 DU -0.0368302 1.91476 DUDX -89.5439 -0.261337 631.488 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 120.9855 477.3041 1682.1693 9.0982 -18.6938 -1291.3838 44.8376 0.0000 0.0000 1024.3172 0.0000 1024.3172 1024.3172 0.0000 LINE MINIMIZER BRACKET: DX 0.000868545 0.000609794 DU -0.0368302 0.018169 DUDX -89.5439 -0.261337 62.6029 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 121.0191 477.4569 1682.1488 9.1048 -18.6930 -1291.5839 44.8472 0.0000 0.0000 1024.2999 0.0000 1024.2999 1024.2999 0.0000 LINE MINIMIZER BRACKET: DX 0.000868545 6.09794e-05 DU -0.0368302 0.000844941 DUDX -89.5439 -0.261337 6.02488 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 121.0230 477.4729 1682.1468 9.1056 -18.6930 -1291.6052 44.8481 0.0000 0.0000 1024.2984 0.0000 1024.2984 1024.2984 0.0000 LINE MINIMIZER BRACKET: DX 6.09794e-06 5.48814e-05 DU -0.000699184 0.00154412 DUDX -0.261337 0.370086 6.02488 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 121.0231 477.4731 1682.1468 9.1056 -18.6930 -1291.6061 44.8482 0.0000 0.0000 1024.2976 0.0000 1024.2976 1024.2976 0.0000 LINE MINIMIZER BRACKET: DX 5.48814e-06 6.09794e-07 DU -0.00142694 0.000727761 DUDX -0.261337 0.305649 0.370086 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 121.0231 477.4733 1682.1468 9.1056 -18.6931 -1291.6048 44.8482 0.0000 0.0000 1024.2991 0.0000 1024.2991 1024.2991 0.0000 LINE MINIMIZER BRACKET: DX 5.48814e-07 6.09794e-07 DU -0.0014927 0.000727761 DUDX 0.249768 0.305649 0.370086 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 121.0231 477.4731 1682.1468 9.1056 -18.6930 -1291.6061 44.8482 0.0000 0.0000 1024.2976 0.0000 1024.2976 1024.2976 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 81.1489 TO 0.0811489 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 121.3339 477.6300 1682.1849 9.1395 -18.6935 -1289.7673 44.7642 0.0000 0.0000 1026.5916 0.0000 1026.5916 1026.5916 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00824617 DU 0 2.29393 DUDX -81.1489 -81.1489 638.047 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 120.9403 477.3655 1682.1316 9.0969 -18.6928 -1291.4152 44.8359 0.0000 0.0000 1024.2621 0.0000 1024.2621 1024.2621 0.0000 LINE MINIMIZER BRACKET: DX 0.000931131 0.00731504 DU -0.0354974 2.32943 DUDX -81.1489 -0.111694 638.047 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 120.8963 477.3030 1682.1234 9.0923 -18.6933 -1291.2646 44.8268 0.0000 0.0000 1024.2839 0.0000 1024.2839 1024.2839 0.0000 LINE MINIMIZER BRACKET: DX 0.000931131 0.000731504 DU -0.0354974 0.0217685 DUDX -81.1489 -0.111694 63.6797 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 120.9350 477.3583 1682.1306 9.0964 -18.6931 -1291.4018 44.8350 0.0000 0.0000 1024.2605 0.0000 1024.2605 1024.2605 0.0000 LINE MINIMIZER BRACKET: DX 7.31504e-05 0.000658354 DU -0.0016707 0.0234392 DUDX -0.111694 6.26864 63.6797 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 120.9356 477.3591 1682.1307 9.0964 -18.6930 -1291.4033 44.8351 0.0000 0.0000 1024.2606 0.0000 1024.2606 1024.2606 0.0000 LINE MINIMIZER BRACKET: DX 7.8768e-06 0.000658354 DU -0.000149505 0.0234392 DUDX 5.58297 6.26864 63.6797 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 120.9350 477.3583 1682.1306 9.0964 -18.6931 -1291.4018 44.8350 0.0000 0.0000 1024.2605 0.0000 1024.2605 1024.2605 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 87.9572 TO 0.0879572 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 122.3411 477.4661 1682.1684 9.1158 -18.6794 -1290.6412 44.7681 0.0000 0.0000 1026.5388 0.0000 1026.5388 1026.5388 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00708226 DU 0 2.27839 DUDX -87.9572 -87.9572 729.917 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 120.9835 477.2488 1682.1151 9.0843 -18.6919 -1291.3379 44.8251 0.0000 0.0000 1024.2271 0.0000 1024.2271 1024.2271 0.0000 LINE MINIMIZER BRACKET: DX 0.000760306 0.00632195 DU -0.0333921 2.31178 DUDX -87.9572 -0.182791 729.917 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 121.0425 477.1800 1682.1061 9.0769 -18.6907 -1291.2815 44.8174 0.0000 0.0000 1024.2508 0.0000 1024.2508 1024.2508 0.0000 LINE MINIMIZER BRACKET: DX 0.000760306 0.000632195 DU -0.0333921 0.0237121 DUDX -87.9572 -0.182791 72.9848 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 120.9886 477.2410 1682.1140 9.0835 -18.6919 -1291.3324 44.8243 0.0000 0.0000 1024.2273 0.0000 1024.2273 1024.2273 0.0000 LINE MINIMIZER BRACKET: DX 0.000760306 6.32195e-05 DU -0.0333921 0.00022215 DUDX -87.9572 -0.182791 7.13571 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 120.9840 477.2480 1682.1150 9.0843 -18.6919 -1291.3379 44.8251 0.0000 0.0000 1024.2266 0.0000 1024.2266 1024.2266 0.0000 LINE MINIMIZER BRACKET: DX 6.32195e-06 5.68976e-05 DU -0.000507346 0.000729495 DUDX -0.182791 0.547785 7.13571 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 120.9840 477.2481 1682.1150 9.0843 -18.6919 -1291.3376 44.8251 0.0000 0.0000 1024.2269 0.0000 1024.2269 1024.2269 0.0000 LINE MINIMIZER BRACKET: DX 6.32195e-07 5.68976e-05 DU -0.000355393 0.000729495 DUDX 0.47445 0.547785 7.13571 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 120.9840 477.2480 1682.1150 9.0843 -18.6919 -1291.3379 44.8251 0.0000 0.0000 1024.2266 0.0000 1024.2266 1024.2266 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 76.6721 TO 0.0766721 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 123.6178 477.6637 1682.1543 9.0347 -18.6660 -1291.7907 44.7704 0.0000 0.0000 1026.7843 0.0000 1026.7843 1026.7843 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00882646 DU 0 2.55772 DUDX -76.6721 -76.6721 654.195 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 121.1401 477.1623 1682.1020 9.0629 -18.6891 -1291.4027 44.8166 0.0000 0.0000 1024.1921 0.0000 1024.1921 1024.1921 0.0000 LINE MINIMIZER BRACKET: DX 0.000923376 0.00790308 DU -0.0344719 2.59219 DUDX -76.6721 -0.209319 654.195 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 121.2958 477.1132 1682.0944 9.0476 -18.6868 -1291.4562 44.8099 0.0000 0.0000 1024.2179 0.0000 1024.2179 1024.2179 0.0000 LINE MINIMIZER BRACKET: DX 0.000923376 0.000790308 DU -0.0344719 0.0257737 DUDX -76.6721 -0.209319 65.4116 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 121.1548 477.1563 1682.1011 9.0612 -18.6889 -1291.4079 44.8159 0.0000 0.0000 1024.1927 0.0000 1024.1927 1024.1927 0.0000 LINE MINIMIZER BRACKET: DX 0.000923376 7.90308e-05 DU -0.0344719 0.000570856 DUDX -76.6721 -0.209319 6.35491 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 121.1416 477.1617 1682.1019 9.0627 -18.6893 -1291.4016 44.8166 0.0000 0.0000 1024.1935 0.0000 1024.1935 1024.1935 0.0000 LINE MINIMIZER BRACKET: DX 0.000923376 7.90308e-06 DU -0.0344719 0.00146206 DUDX -76.6721 -0.209319 0.444588 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 121.1403 477.1622 1682.1020 9.0629 -18.6891 -1291.4023 44.8166 0.0000 0.0000 1024.1926 0.0000 1024.1926 1024.1926 0.0000 LINE MINIMIZER BRACKET: DX 0.000923376 7.90308e-07 DU -0.0344719 0.000475723 DUDX -76.6721 -0.209319 -0.145265 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 121.1401 477.1623 1682.1020 9.0629 -18.6891 -1291.4027 44.8166 0.0000 0.0000 1024.1921 0.0000 1024.1921 1024.1921 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 81.377 TO 0.081377 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 123.0317 478.7432 1681.9318 9.0217 -18.6627 -1292.2815 44.7756 0.0000 0.0000 1026.5598 0.0000 1026.5598 1026.5598 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00834732 DU 0 2.36771 DUDX -81.377 -81.377 647.006 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 121.2275 477.2150 1682.0660 9.0434 -18.6862 -1291.5215 44.8091 0.0000 0.0000 1024.1533 0.0000 1024.1533 1024.1533 0.0000 LINE MINIMIZER BRACKET: DX 0.000930453 0.00741686 DU -0.0388275 2.40654 DUDX -81.377 -0.171637 647.006 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 121.3193 477.2796 1682.0404 9.0305 -18.6839 -1291.6123 44.8036 0.0000 0.0000 1024.1772 0.0000 1024.1772 1024.1772 0.0000 LINE MINIMIZER BRACKET: DX 0.000930453 0.000741686 DU -0.0388275 0.0239503 DUDX -81.377 -0.171637 64.6564 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 121.2358 477.2206 1682.0633 9.0420 -18.6858 -1291.5309 44.8085 0.0000 0.0000 1024.1535 0.0000 1024.1535 1024.1535 0.0000 LINE MINIMIZER BRACKET: DX 0.000930453 7.41686e-05 DU -0.0388275 0.000263139 DUDX -81.377 -0.171637 6.31183 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 121.2283 477.2156 1682.0657 9.0432 -18.6863 -1291.5201 44.8090 0.0000 0.0000 1024.1554 0.0000 1024.1554 1024.1554 0.0000 LINE MINIMIZER BRACKET: DX 0.000930453 7.41686e-06 DU -0.0388275 0.00217419 DUDX -81.377 -0.171637 0.477556 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 121.2276 477.2151 1682.0659 9.0433 -18.6861 -1291.5211 44.8091 0.0000 0.0000 1024.1538 0.0000 1024.1538 1024.1538 0.0000 LINE MINIMIZER BRACKET: DX 0.000930453 7.41686e-07 DU -0.0388275 0.000590831 DUDX -81.377 -0.171637 -0.106169 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 121.2275 477.2150 1682.0660 9.0434 -18.6862 -1291.5215 44.8091 0.0000 0.0000 1024.1533 0.0000 1024.1533 1024.1533 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 102.072 TO 0.102072 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 121.7839 479.3116 1681.8162 9.0727 -18.6694 -1292.3346 44.7861 0.0000 0.0000 1025.7665 0.0000 1025.7665 1025.7665 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00652102 DU 0 1.6132 DUDX -102.072 -102.072 596.023 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 121.2138 477.3985 1682.0063 9.0331 -18.6839 -1291.6657 44.8019 0.0000 0.0000 1024.1041 0.0000 1024.1041 1024.1041 0.0000 LINE MINIMIZER BRACKET: DX 0.000952354 0.00556866 DU -0.0492126 1.66242 DUDX -102.072 -0.362043 596.023 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 121.2207 477.5255 1681.9751 9.0294 -18.6823 -1291.7449 44.7984 0.0000 0.0000 1024.1219 0.0000 1024.1219 1024.1219 0.0000 LINE MINIMIZER BRACKET: DX 0.000952354 0.000556866 DU -0.0492126 0.0178612 DUDX -102.072 -0.362043 59.1639 PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 TIMING: 1600 CPU: 5.94131, 0.00364572/step Wall: 5.94131, 0.00364572/step, 0.00040508 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1600 121.2140 477.4106 1682.0031 9.0326 -18.6834 -1291.6719 44.8016 0.0000 0.0000 1024.1065 0.0000 1024.1065 1024.1065 0.0000 LINE MINIMIZER BRACKET: DX 0.000952354 5.56866e-05 DU -0.0492126 0.00247842 DUDX -102.072 -0.362043 5.59367 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 121.2138 477.3997 1682.0060 9.0330 -18.6838 -1291.6653 44.8019 0.0000 0.0000 1024.1053 0.0000 1024.1053 1024.1053 0.0000 LINE MINIMIZER BRACKET: DX 0.000952354 5.56866e-06 DU -0.0492126 0.00126758 DUDX -102.072 -0.362043 0.235892 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 121.2138 477.3987 1682.0063 9.0331 -18.6839 -1291.6648 44.8019 0.0000 0.0000 1024.1051 0.0000 1024.1051 1024.1051 0.0000 LINE MINIMIZER BRACKET: DX 0.000952354 5.56866e-07 DU -0.0492126 0.00103352 DUDX -102.072 -0.362043 -0.301831 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 121.2138 477.3985 1682.0063 9.0331 -18.6839 -1291.6657 44.8019 0.0000 0.0000 1024.1041 0.0000 1024.1041 1024.1041 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 100.847 TO 0.100847 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 121.4280 479.7751 1681.8361 9.1253 -18.6766 -1292.4301 44.7988 0.0000 0.0000 1025.8565 0.0000 1025.8565 1025.8565 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00640581 DU 0 1.75237 DUDX -100.847 -100.847 649.132 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 121.1320 477.6067 1681.9623 9.0353 -18.6829 -1291.7896 44.7980 0.0000 0.0000 1024.0618 0.0000 1024.0618 1024.0618 0.0000 LINE MINIMIZER BRACKET: DX 0.000862707 0.0055431 DU -0.042256 1.79463 DUDX -100.847 -0.194236 649.132 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 121.0976 477.7589 1681.9375 9.0384 -18.6824 -1291.8663 44.7961 0.0000 0.0000 1024.0797 0.0000 1024.0797 1024.0797 0.0000 LINE MINIMIZER BRACKET: DX 0.000862707 0.00055431 DU -0.042256 0.0178391 DUDX -100.847 -0.194236 64.5174 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 121.1279 477.6213 1681.9597 9.0355 -18.6825 -1291.7961 44.7978 0.0000 0.0000 1024.0635 0.0000 1024.0635 1024.0635 0.0000 LINE MINIMIZER BRACKET: DX 0.000862707 5.5431e-05 DU -0.042256 0.00167591 DUDX -100.847 -0.194236 6.27826 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 121.1316 477.6081 1681.9620 9.0353 -18.6829 -1291.7894 44.7980 0.0000 0.0000 1024.0627 0.0000 1024.0627 1024.0627 0.0000 LINE MINIMIZER BRACKET: DX 0.000862707 5.5431e-06 DU -0.042256 0.00087999 DUDX -100.847 -0.194236 0.457154 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 121.1320 477.6068 1681.9623 9.0353 -18.6829 -1291.7891 44.7980 0.0000 0.0000 1024.0624 0.0000 1024.0624 1024.0624 0.0000 LINE MINIMIZER BRACKET: DX 0.000862707 5.5431e-07 DU -0.042256 0.00054473 DUDX -100.847 -0.194236 -0.128256 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 121.1320 477.6067 1681.9623 9.0353 -18.6829 -1291.7896 44.7980 0.0000 0.0000 1024.0618 0.0000 1024.0618 1024.0618 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 99.298 TO 0.099298 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 121.0415 480.0037 1681.8079 9.1907 -18.6732 -1292.4517 44.8085 0.0000 0.0000 1025.7273 0.0000 1025.7273 1025.7273 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00632184 DU 0 1.66549 DUDX -99.298 -99.298 628.777 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 121.0217 477.8201 1681.9190 9.0452 -18.6816 -1291.9009 44.7960 0.0000 0.0000 1024.0195 0.0000 1024.0195 1024.0195 0.0000 LINE MINIMIZER BRACKET: DX 0.000865264 0.00545658 DU -0.0423301 1.70782 DUDX -99.298 -0.0170033 628.777 LINE MINIMIZER REDUCING GRADIENT FROM 89.0733 TO 0.0890733 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 121.5483 479.9162 1681.6540 9.2412 -18.6665 -1292.3506 44.8222 0.0000 0.0000 1026.1648 0.0000 1026.1648 1026.1648 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00696376 DU 0 2.14532 DUDX -89.0733 -89.0733 708.56 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 120.9684 477.9408 1681.8714 9.0569 -18.6799 -1291.9685 44.7960 0.0000 0.0000 1023.9851 0.0000 1023.9851 1023.9851 0.0000 LINE MINIMIZER BRACKET: DX 0.000780936 0.00618282 DU -0.0343863 2.1797 DUDX -89.0733 -0.0185452 708.56 LINE MINIMIZER REDUCING GRADIENT FROM 74.9712 TO 0.0749712 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 121.8388 479.7415 1681.5191 9.2233 -18.6702 -1292.3490 44.8471 0.0000 0.0000 1026.1506 0.0000 1026.1506 1026.1506 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00835394 DU 0 2.16555 DUDX -74.9712 -74.9712 597.404 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 120.9557 478.0254 1681.8144 9.0632 -18.6789 -1292.0298 44.7987 0.0000 0.0000 1023.9487 0.0000 1023.9487 1023.9487 0.0000 LINE MINIMIZER BRACKET: DX 0.000937032 0.00741691 DU -0.0363677 2.20192 DUDX -74.9712 -0.075259 597.404 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 120.9654 478.1134 1681.7723 9.0704 -18.6779 -1292.0729 44.8014 0.0000 0.0000 1023.9720 0.0000 1023.9720 1023.9720 0.0000 LINE MINIMIZER BRACKET: DX 0.000937032 0.000741691 DU -0.0363677 0.0233003 DUDX -74.9712 -0.075259 59.2928 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 120.9559 478.0334 1681.8100 9.0638 -18.6787 -1292.0316 44.7990 0.0000 0.0000 1023.9518 0.0000 1023.9518 1023.9518 0.0000 LINE MINIMIZER BRACKET: DX 0.000937032 7.41691e-05 DU -0.0363677 0.0031161 DUDX -74.9712 -0.075259 5.86031 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 120.9558 478.0262 1681.8139 9.0632 -18.6789 -1292.0306 44.7987 0.0000 0.0000 1023.9484 0.0000 1023.9484 1023.9484 0.0000 LINE MINIMIZER BRACKET: DX 7.41691e-06 6.67522e-05 DU -0.000351108 0.0034672 DUDX -0.075259 0.518186 5.86031 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 120.9558 478.0261 1681.8140 9.0632 -18.6789 -1292.0299 44.7987 0.0000 0.0000 1023.9490 0.0000 1023.9490 1023.9490 0.0000 LINE MINIMIZER BRACKET: DX 7.41691e-07 6.67522e-05 DU -0.000630485 0.0034672 DUDX 0.460205 0.518186 5.86031 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 120.9558 478.0262 1681.8139 9.0632 -18.6789 -1292.0306 44.7987 0.0000 0.0000 1023.9484 0.0000 1023.9484 1023.9484 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 81.2155 TO 0.0812155 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 121.9679 479.5045 1681.5949 9.1405 -18.6779 -1292.4730 44.8694 0.0000 0.0000 1025.9263 0.0000 1025.9263 1025.9263 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00756005 DU 0 1.97791 DUDX -81.2155 -81.2155 606.922 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 120.9674 478.0920 1681.7693 9.0592 -18.6789 -1292.0989 44.8041 0.0000 0.0000 1023.9141 0.0000 1023.9141 1023.9141 0.0000 LINE MINIMIZER BRACKET: DX 0.000895446 0.00666461 DU -0.0342571 2.01217 DUDX -81.2155 -0.142852 606.922 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 120.9949 478.1600 1681.7392 9.0584 -18.6788 -1292.1493 44.8086 0.0000 0.0000 1023.9331 0.0000 1023.9331 1023.9331 0.0000 LINE MINIMIZER BRACKET: DX 0.000895446 0.000666461 DU -0.0342571 0.019027 DUDX -81.2155 -0.142852 60.2637 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 120.9695 478.0981 1681.7661 9.0590 -18.6792 -1292.1044 44.8045 0.0000 0.0000 1023.9136 0.0000 1023.9136 1023.9136 0.0000 LINE MINIMIZER BRACKET: DX 6.66461e-05 0.000599815 DU -0.000483588 0.0195105 DUDX -0.142852 5.90015 60.2637 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 120.9690 478.0967 1681.7668 9.0590 -18.6792 -1292.1035 44.8044 0.0000 0.0000 1023.9133 0.0000 1023.9133 1023.9133 0.0000 LINE MINIMIZER BRACKET: DX 5.17017e-05 1.49443e-05 DU -0.00081925 0.000335662 DUDX -0.142852 4.54436 5.90015 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 120.9688 478.0962 1681.7671 9.0591 -18.6791 -1292.1047 44.8044 0.0000 0.0000 1023.9117 0.0000 1023.9117 1023.9117 0.0000 LINE MINIMIZER BRACKET: DX 4.59403e-05 5.76142e-06 DU -0.00240661 0.00158736 DUDX -0.142852 4.02064 4.54436 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 120.9687 478.0958 1681.7673 9.0591 -18.6791 -1292.1022 44.8044 0.0000 0.0000 1023.9139 0.0000 1023.9139 1023.9139 0.0000 LINE MINIMIZER BRACKET: DX 4.59403e-06 5.76142e-06 DU -0.00224144 0.00158736 DUDX 3.60179 4.02064 4.54436 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 120.9688 478.0962 1681.7671 9.0591 -18.6791 -1292.1047 44.8044 0.0000 0.0000 1023.9117 0.0000 1023.9117 1023.9117 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 88.2448 TO 0.0882448 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 122.6062 478.5825 1681.7340 9.0781 -18.6844 -1292.7666 44.8799 0.0000 0.0000 1025.4297 0.0000 1025.4297 1025.4297 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00624298 DU 0 1.51804 DUDX -88.2448 -88.2448 574.036 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 121.0894 478.0650 1681.7461 9.0521 -18.6796 -1292.2060 44.8116 0.0000 0.0000 1023.8787 0.0000 1023.8787 1023.8787 0.0000 LINE MINIMIZER BRACKET: DX 0.000831176 0.00541181 DU -0.0329996 1.55104 DUDX -88.2448 -0.121064 574.036 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 121.1840 478.0606 1681.7350 9.0491 -18.6801 -1292.2738 44.8168 0.0000 0.0000 1023.8916 0.0000 1023.8916 1023.8916 0.0000 LINE MINIMIZER BRACKET: DX 0.000831176 0.000541181 DU -0.0329996 0.0129331 DUDX -88.2448 -0.121064 57.2571 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 121.0983 478.0640 1681.7449 9.0517 -18.6795 -1292.2148 44.8121 0.0000 0.0000 1023.8768 0.0000 1023.8768 1023.8768 0.0000 LINE MINIMIZER BRACKET: DX 5.41181e-05 0.000487062 DU -0.00192956 0.0148626 DUDX -0.121064 5.61702 57.2571 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 121.0974 478.0641 1681.7450 9.0518 -18.6796 -1292.2137 44.8120 0.0000 0.0000 1023.8771 0.0000 1023.8771 1023.8771 0.0000 LINE MINIMIZER BRACKET: DX 5.41181e-06 0.000487062 DU -0.000332795 0.0148626 DUDX 5.04182 5.61702 57.2571 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 121.0983 478.0640 1681.7449 9.0517 -18.6795 -1292.2148 44.8121 0.0000 0.0000 1023.8768 0.0000 1023.8768 1023.8768 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 84.9558 TO 0.0849558 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 123.2533 478.0808 1681.7822 9.1250 -18.6931 -1293.2549 44.8883 0.0000 0.0000 1025.1816 0.0000 1025.1816 1025.1816 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00598766 DU 0 1.30484 DUDX -84.9558 -84.9558 517.785 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 121.3144 477.9740 1681.7364 9.0523 -18.6816 -1292.3734 44.8202 0.0000 0.0000 1023.8424 0.0000 1023.8424 1023.8424 0.0000 LINE MINIMIZER BRACKET: DX 0.000839758 0.0051479 DU -0.0343605 1.3392 DUDX -84.9558 -0.144079 517.785 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 121.4608 477.9338 1681.7333 9.0542 -18.6827 -1292.4716 44.8256 0.0000 0.0000 1023.8534 0.0000 1023.8534 1023.8534 0.0000 LINE MINIMIZER BRACKET: DX 0.000839758 0.00051479 DU -0.0343605 0.0109661 DUDX -84.9558 -0.144079 51.8022 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 121.3286 477.9695 1681.7360 9.0525 -18.6816 -1292.3848 44.8208 0.0000 0.0000 1023.8409 0.0000 1023.8409 1023.8409 0.0000 LINE MINIMIZER BRACKET: DX 5.1479e-05 0.000463311 DU -0.00155867 0.0125248 DUDX -0.144079 5.05321 51.8022 PRESSURE: 1640 0 0 0 0 0 0 0 0 0 GPRESSURE: 1640 0 0 0 0 0 0 0 0 0 TIMING: 1640 CPU: 6.08829, 0.00367445/step Wall: 6.08829, 0.00367443/step, 0.000367443 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1640 121.3272 477.9699 1681.7361 9.0524 -18.6816 -1292.3838 44.8207 0.0000 0.0000 1023.8409 0.0000 1023.8409 1023.8409 0.0000 LINE MINIMIZER BRACKET: DX 4.63311e-05 5.1479e-06 DU -0.0015627 4.02324e-06 DUDX -0.144079 4.53041 5.05321 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 121.3259 477.9703 1681.7361 9.0524 -18.6816 -1292.3826 44.8207 0.0000 0.0000 1023.8413 0.0000 1023.8413 1023.8413 0.0000 LINE MINIMIZER BRACKET: DX 4.63311e-06 5.1479e-06 DU -0.000415402 4.02324e-06 DUDX 4.06578 4.53041 5.05321 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 121.3272 477.9699 1681.7361 9.0524 -18.6816 -1292.3838 44.8207 0.0000 0.0000 1023.8409 0.0000 1023.8409 1023.8409 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 84.2849 TO 0.0842849 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 122.8882 478.3495 1681.7638 9.1882 -18.6997 -1293.3480 44.8973 0.0000 0.0000 1025.0393 0.0000 1025.0393 1025.0393 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0057344 DU 0 1.19839 DUDX -84.2849 -84.2849 499.958 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 121.4710 477.9375 1681.7267 9.0600 -18.6843 -1292.5314 44.8294 0.0000 0.0000 1023.8089 0.0000 1023.8089 1023.8089 0.0000 LINE MINIMIZER BRACKET: DX 0.00082403 0.00491037 DU -0.0319654 1.23036 DUDX -84.2849 -0.0415639 499.958 LINE MINIMIZER REDUCING GRADIENT FROM 85.8104 TO 0.0858104 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 122.3668 478.4160 1681.7708 9.1324 -18.7001 -1292.9395 44.9024 0.0000 0.0000 1024.9486 0.0000 1024.9486 1024.9486 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00564635 DU 0 1.13972 DUDX -85.8104 -85.8104 489.078 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 121.5169 477.9235 1681.7207 9.0628 -18.6867 -1292.6055 44.8381 0.0000 0.0000 1023.7697 0.0000 1023.7697 1023.7697 0.0000 LINE MINIMIZER BRACKET: DX 0.000842163 0.00480418 DU -0.0392109 1.17893 DUDX -85.8104 0.00911288 489.078 LINE MINIMIZER REDUCING GRADIENT FROM 82.0673 TO 0.0820673 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 122.1472 478.0811 1681.8016 9.0419 -18.6958 -1292.6570 44.9053 0.0000 0.0000 1024.6243 0.0000 1024.6243 1024.6243 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00572501 DU 0 0.854629 DUDX -82.0673 -82.0673 380.041 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 121.5618 477.8594 1681.7211 9.0525 -18.6884 -1292.6236 44.8477 0.0000 0.0000 1023.7304 0.0000 1023.7304 1023.7304 0.0000 LINE MINIMIZER BRACKET: DX 0.00101543 0.00470957 DU -0.0392789 0.893908 DUDX -82.0673 -0.322426 380.041 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 121.5924 477.8431 1681.7232 9.0487 -18.6891 -1292.6332 44.8525 0.0000 0.0000 1023.7376 0.0000 1023.7376 1023.7376 0.0000 LINE MINIMIZER BRACKET: DX 0.00101543 0.000470957 DU -0.0392789 0.00724389 DUDX -82.0673 -0.322426 37.6618 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 121.5645 477.8574 1681.7212 9.0521 -18.6886 -1292.6241 44.8482 0.0000 0.0000 1023.7307 0.0000 1023.7307 1023.7307 0.0000 LINE MINIMIZER BRACKET: DX 0.00101543 4.70957e-05 DU -0.0392789 0.000293273 DUDX -82.0673 -0.322426 3.47455 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 121.5620 477.8592 1681.7211 9.0525 -18.6884 -1292.6247 44.8477 0.0000 0.0000 1023.7294 0.0000 1023.7294 1023.7294 0.0000 LINE MINIMIZER BRACKET: DX 4.70957e-06 4.23862e-05 DU -0.00103442 0.0013277 DUDX -0.322426 0.0602976 3.47455 LINE MINIMIZER REDUCING GRADIENT FROM 96.7881 TO 0.0967881 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 122.3397 478.0775 1681.8326 9.0586 -18.6932 -1292.7426 44.9181 0.0000 0.0000 1024.7907 0.0000 1024.7907 1024.7907 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00484573 DU 0 1.06137 DUDX -96.7881 -96.7881 536.148 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 121.6024 477.8070 1681.7242 9.0457 -18.6891 -1292.6538 44.8565 0.0000 0.0000 1023.6928 0.0000 1023.6928 1023.6928 0.0000 LINE MINIMIZER BRACKET: DX 0.000742528 0.0041032 DU -0.0366033 1.09797 DUDX -96.7881 -0.291596 536.148 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 121.6370 477.7915 1681.7279 9.0431 -18.6896 -1292.6680 44.8616 0.0000 0.0000 1023.7035 0.0000 1023.7035 1023.7035 0.0000 LINE MINIMIZER BRACKET: DX 0.000742528 0.00041032 DU -0.0366033 0.0107488 DUDX -96.7881 -0.291596 53.1608 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 121.6055 477.8050 1681.7245 9.0454 -18.6893 -1292.6562 44.8570 0.0000 0.0000 1023.6918 0.0000 1023.6918 1023.6918 0.0000 LINE MINIMIZER BRACKET: DX 4.1032e-05 0.000369288 DU -0.000940092 0.0116889 DUDX -0.291596 5.0546 53.1608 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 121.6052 477.8052 1681.7244 9.0454 -18.6892 -1292.6562 44.8569 0.0000 0.0000 1023.6918 0.0000 1023.6918 1023.6918 0.0000 LINE MINIMIZER BRACKET: DX 3.69288e-05 4.1032e-06 DU -0.000997804 5.77125e-05 DUDX -0.291596 4.51703 5.0546 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 121.6049 477.8053 1681.7244 9.0454 -18.6891 -1292.6577 44.8569 0.0000 0.0000 1023.6902 0.0000 1023.6902 1023.6902 0.0000 LINE MINIMIZER BRACKET: DX 3.32359e-05 3.69288e-06 DU -0.00254 0.00154219 DUDX -0.291596 4.03652 4.51703 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 121.6047 477.8055 1681.7244 9.0454 -18.6891 -1292.6567 44.8568 0.0000 0.0000 1023.6911 0.0000 1023.6911 1023.6911 0.0000 LINE MINIMIZER BRACKET: DX 3.32359e-06 3.69288e-06 DU -0.000875161 0.00154219 DUDX 3.60019 4.03652 4.51703 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 121.6049 477.8053 1681.7244 9.0454 -18.6891 -1292.6577 44.8569 0.0000 0.0000 1023.6902 0.0000 1023.6902 1023.6902 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 71.6425 TO 0.0716425 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 122.2041 478.1379 1681.9552 9.1484 -18.6928 -1292.7437 44.9382 0.0000 0.0000 1024.9473 0.0000 1024.9473 1024.9473 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00643986 DU 0 1.25707 DUDX -71.6425 -71.6425 462.693 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 121.6092 477.7656 1681.7392 9.0490 -18.6898 -1292.6785 44.8658 0.0000 0.0000 1023.6605 0.0000 1023.6605 1023.6605 0.0000 LINE MINIMIZER BRACKET: DX 0.000864492 0.00557537 DU -0.0296917 1.28676 DUDX -71.6425 -0.284989 462.693 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 121.6245 477.7539 1681.7513 9.0529 -18.6899 -1292.6912 44.8719 0.0000 0.0000 1023.6734 0.0000 1023.6734 1023.6734 0.0000 LINE MINIMIZER BRACKET: DX 0.000864492 0.000557537 DU -0.0296917 0.0128402 DUDX -71.6425 -0.284989 45.8273 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 121.6103 477.7639 1681.7403 9.0493 -18.6898 -1292.6794 44.8664 0.0000 0.0000 1023.6611 0.0000 1023.6611 1023.6611 0.0000 LINE MINIMIZER BRACKET: DX 0.000864492 5.57537e-05 DU -0.0296917 0.000525596 DUDX -71.6425 -0.284989 4.32633 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 121.6093 477.7654 1681.7393 9.0490 -18.6897 -1292.6782 44.8659 0.0000 0.0000 1023.6610 0.0000 1023.6610 1023.6610 0.0000 LINE MINIMIZER BRACKET: DX 0.000864492 5.57537e-06 DU -0.0296917 0.00048682 DUDX -71.6425 -0.284989 0.179322 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 121.6092 477.7656 1681.7392 9.0490 -18.6898 -1292.6788 44.8658 0.0000 0.0000 1023.6602 0.0000 1023.6602 1023.6602 0.0000 LINE MINIMIZER BRACKET: DX 5.57537e-07 5.01783e-06 DU -0.000350488 0.000837308 DUDX -0.284989 -0.2368 0.179322 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 121.6092 477.7656 1681.7392 9.0490 -18.6898 -1292.6793 44.8658 0.0000 0.0000 1023.6597 0.0000 1023.6597 1023.6597 0.0000 LINE MINIMIZER BRACKET: DX 5.01783e-07 4.51605e-06 DU -0.000463933 0.00130124 DUDX -0.2368 -0.196063 0.179322 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 121.6092 477.7655 1681.7392 9.0490 -18.6898 -1292.6792 44.8658 0.0000 0.0000 1023.6598 0.0000 1023.6598 1023.6598 0.0000 LINE MINIMIZER BRACKET: DX 5.01783e-07 4.51605e-07 DU -0.000463933 6.48698e-05 DUDX -0.2368 -0.196063 -0.158831 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 121.6092 477.7656 1681.7392 9.0490 -18.6898 -1292.6793 44.8658 0.0000 0.0000 1023.6597 0.0000 1023.6597 1023.6597 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 73.4659 TO 0.0734659 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 121.9327 478.4312 1682.1060 9.1668 -18.6940 -1292.7790 44.9625 0.0000 0.0000 1025.1260 0.0000 1025.1260 1025.1260 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00687073 DU 0 1.46633 DUDX -73.4659 -73.4659 501.038 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 121.5674 477.7538 1681.7698 9.0544 -18.6905 -1292.7009 44.8762 0.0000 0.0000 1023.6302 0.0000 1023.6302 1023.6302 0.0000 LINE MINIMIZER BRACKET: DX 0.000879738 0.00599099 DU -0.0294841 1.49582 DUDX -73.4659 -0.364744 501.038 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 121.5529 477.7621 1681.7933 9.0597 -18.6908 -1292.7164 44.8835 0.0000 0.0000 1023.6444 0.0000 1023.6444 1023.6444 0.0000 LINE MINIMIZER BRACKET: DX 0.000879738 0.000599099 DU -0.0294841 0.0141964 DUDX -73.4659 -0.364744 49.4954 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 121.5654 477.7540 1681.7721 9.0549 -18.6903 -1292.7032 44.8769 0.0000 0.0000 1023.6298 0.0000 1023.6298 1023.6298 0.0000 LINE MINIMIZER BRACKET: DX 5.99099e-05 0.000539189 DU -0.000470613 0.014667 DUDX -0.364744 4.61899 49.4954 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 121.5658 477.7540 1681.7716 9.0548 -18.6905 -1292.7044 44.8767 0.0000 0.0000 1023.6281 0.0000 1023.6281 1023.6281 0.0000 LINE MINIMIZER BRACKET: DX 4.88182e-05 1.10917e-05 DU -0.00217496 0.00170435 DUDX -0.364744 3.69529 4.61899 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 121.5659 477.7540 1681.7715 9.0548 -18.6905 -1292.7045 44.8767 0.0000 0.0000 1023.6279 0.0000 1023.6279 1023.6279 0.0000 LINE MINIMIZER BRACKET: DX 4.39364e-05 4.88182e-06 DU -0.00234962 0.000174661 DUDX -0.364744 3.28858 3.69529 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 121.5661 477.7539 1681.7713 9.0547 -18.6905 -1292.7042 44.8766 0.0000 0.0000 1023.6279 0.0000 1023.6279 1023.6279 0.0000 LINE MINIMIZER BRACKET: DX 4.39364e-06 4.88182e-06 DU -6.45383e-05 0.000174661 DUDX 2.92216 3.28858 3.69529 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 121.5659 477.7540 1681.7715 9.0548 -18.6905 -1292.7045 44.8767 0.0000 0.0000 1023.6279 0.0000 1023.6279 1023.6279 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 72.9929 TO 0.0729929 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 121.9137 479.1839 1682.0651 9.1685 -18.6919 -1293.4258 44.9912 0.0000 0.0000 1025.2047 0.0000 1025.2047 1025.2047 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00695696 DU 0 1.57682 DUDX -72.9929 -72.9929 528.32 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 121.5216 477.8290 1681.7928 9.0605 -18.6904 -1292.8025 44.8884 0.0000 0.0000 1023.5994 0.0000 1023.5994 1023.5994 0.0000 LINE MINIMIZER BRACKET: DX 0.000847345 0.00610961 DU -0.028509 1.60533 DUDX -72.9929 -0.466851 528.32 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 121.5046 477.9002 1681.8105 9.0660 -18.6909 -1292.8734 44.8973 0.0000 0.0000 1023.6143 0.0000 1023.6143 1023.6143 0.0000 LINE MINIMIZER BRACKET: DX 0.000847345 0.000610961 DU -0.028509 0.0149053 DUDX -72.9929 -0.466851 51.9381 PRESSURE: 1680 0 0 0 0 0 0 0 0 0 GPRESSURE: 1680 0 0 0 0 0 0 0 0 0 TIMING: 1680 CPU: 6.2345, 0.00365517/step Wall: 6.2345, 0.00365517/step, 0.000324904 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1680 121.5194 477.8355 1681.7945 9.0610 -18.6905 -1292.8089 44.8893 0.0000 0.0000 1023.6002 0.0000 1023.6002 1023.6002 0.0000 LINE MINIMIZER BRACKET: DX 0.000847345 6.10961e-05 DU -0.028509 0.000824955 DUDX -72.9929 -0.466851 4.76992 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 121.5214 477.8296 1681.7929 9.0605 -18.6904 -1292.8040 44.8885 0.0000 0.0000 1023.5986 0.0000 1023.5986 1023.5986 0.0000 LINE MINIMIZER BRACKET: DX 6.10961e-06 5.49865e-05 DU -0.000757588 0.00158254 DUDX -0.466851 0.056992 4.76992 LINE MINIMIZER REDUCING GRADIENT FROM 72.6937 TO 0.0726937 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 122.3158 479.9969 1681.8775 9.2743 -18.6843 -1294.4205 45.0178 0.0000 0.0000 1025.3775 0.0000 1025.3775 1025.3775 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00733172 DU 0 1.77888 DUDX -72.6937 -72.6937 560.819 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 121.5183 477.9786 1681.7882 9.0749 -18.6897 -1293.0052 44.9012 0.0000 0.0000 1023.5663 0.0000 1023.5663 1023.5663 0.0000 LINE MINIMIZER BRACKET: DX 0.000845119 0.0064866 DU -0.0323198 1.8112 DUDX -72.6937 -0.253709 560.819 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 121.5325 478.1109 1681.7870 9.0878 -18.6893 -1293.1556 44.9113 0.0000 0.0000 1023.5846 0.0000 1023.5846 1023.5846 0.0000 LINE MINIMIZER BRACKET: DX 0.000845119 0.00064866 DU -0.0323198 0.018275 DUDX -72.6937 -0.253709 55.4398 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 121.5190 477.9912 1681.7880 9.0762 -18.6900 -1293.0180 44.9022 0.0000 0.0000 1023.5685 0.0000 1023.5685 1023.5685 0.0000 LINE MINIMIZER BRACKET: DX 0.000845119 6.4866e-05 DU -0.0323198 0.00224731 DUDX -72.6937 -0.253709 5.31315 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 121.5183 477.9799 1681.7882 9.0751 -18.6897 -1293.0060 44.9013 0.0000 0.0000 1023.5670 0.0000 1023.5670 1023.5670 0.0000 LINE MINIMIZER BRACKET: DX 0.000845119 6.4866e-06 DU -0.0323198 0.000687372 DUDX -72.6937 -0.253709 0.303391 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 121.5183 477.9788 1681.7882 9.0750 -18.6898 -1293.0062 44.9012 0.0000 0.0000 1023.5654 0.0000 1023.5654 1023.5654 0.0000 LINE MINIMIZER BRACKET: DX 6.4866e-07 5.83794e-06 DU -0.000860787 0.00154816 DUDX -0.253709 -0.198614 0.303391 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 121.5183 477.9789 1681.7882 9.0750 -18.6898 -1293.0063 44.9012 0.0000 0.0000 1023.5655 0.0000 1023.5655 1023.5655 0.0000 LINE MINIMIZER BRACKET: DX 6.4866e-07 5.83794e-07 DU -0.000860787 2.85939e-05 DUDX -0.253709 -0.198614 -0.150258 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 121.5183 477.9788 1681.7882 9.0750 -18.6898 -1293.0062 44.9012 0.0000 0.0000 1023.5654 0.0000 1023.5654 1023.5654 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 70.076 TO 0.070076 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 122.4434 480.2147 1681.8561 9.3064 -18.6785 -1295.0840 45.0421 0.0000 0.0000 1025.1001 0.0000 1025.1001 1025.1001 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00728113 DU 0 1.5347 DUDX -70.076 -70.076 492.666 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 121.5510 478.1606 1681.7804 9.0940 -18.6887 -1293.2807 44.9165 0.0000 0.0000 1023.5332 0.0000 1023.5332 1023.5332 0.0000 LINE MINIMIZER BRACKET: DX 0.000908359 0.00637277 DU -0.0322524 1.56696 DUDX -70.076 -0.162635 492.666 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 121.5880 478.3048 1681.7777 9.1091 -18.6876 -1293.4688 44.9276 0.0000 0.0000 1023.5507 0.0000 1023.5507 1023.5507 0.0000 LINE MINIMIZER BRACKET: DX 0.000908359 0.000637277 DU -0.0322524 0.0175173 DUDX -70.076 -0.162635 48.9184 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 121.5542 478.1744 1681.7801 9.0955 -18.6885 -1293.2976 44.9176 0.0000 0.0000 1023.5356 0.0000 1023.5356 1023.5356 0.0000 LINE MINIMIZER BRACKET: DX 0.000908359 6.37277e-05 DU -0.0322524 0.00244535 DUDX -70.076 -0.162635 4.73998 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 121.5513 478.1620 1681.7804 9.0942 -18.6885 -1293.2812 44.9166 0.0000 0.0000 1023.5348 0.0000 1023.5348 1023.5348 0.0000 LINE MINIMIZER BRACKET: DX 0.000908359 6.37277e-06 DU -0.0322524 0.00158838 DUDX -70.076 -0.162635 0.326728 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 121.5510 478.1608 1681.7804 9.0940 -18.6886 -1293.2805 44.9165 0.0000 0.0000 1023.5336 0.0000 1023.5336 1023.5336 0.0000 LINE MINIMIZER BRACKET: DX 0.000908359 6.37277e-07 DU -0.0322524 0.000433773 DUDX -70.076 -0.162635 -0.11348 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 121.5510 478.1606 1681.7804 9.0940 -18.6887 -1293.2807 44.9165 0.0000 0.0000 1023.5332 0.0000 1023.5332 1023.5332 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 68.0806 TO 0.0680806 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 122.5498 480.2381 1682.0818 9.1901 -18.6788 -1295.2695 45.0734 0.0000 0.0000 1025.1850 0.0000 1025.1850 1025.1850 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00718905 DU 0 1.65187 DUDX -68.0806 -68.0806 528.209 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 121.5790 478.3088 1681.7977 9.0973 -18.6874 -1293.5195 44.9323 0.0000 0.0000 1023.5083 0.0000 1023.5083 1023.5083 0.0000 LINE MINIMIZER BRACKET: DX 0.000821594 0.00636746 DU -0.0249167 1.67679 DUDX -68.0806 -0.0356042 528.209 LINE MINIMIZER REDUCING GRADIENT FROM 62.6181 TO 0.0626181 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 122.2025 480.3962 1682.2230 9.1302 -18.6831 -1295.0801 45.1046 0.0000 0.0000 1025.2933 0.0000 1025.2933 1025.2933 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00757113 DU 0 1.78505 DUDX -62.6181 -62.6181 534 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 121.5737 478.4290 1681.8245 9.0913 -18.6870 -1293.6952 44.9483 0.0000 0.0000 1023.4846 0.0000 1023.4846 1023.4846 0.0000 LINE MINIMIZER BRACKET: DX 0.000794418 0.00677671 DU -0.0236929 1.80874 DUDX -62.6181 -0.134083 534 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 121.5823 478.5498 1681.8506 9.0879 -18.6869 -1293.8455 44.9623 0.0000 0.0000 1023.5004 0.0000 1023.5004 1023.5004 0.0000 LINE MINIMIZER BRACKET: DX 0.000794418 0.000677671 DU -0.0236929 0.0158409 DUDX -62.6181 -0.134083 53.2123 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 121.5740 478.4403 1681.8270 9.0909 -18.6869 -1293.7131 44.9497 0.0000 0.0000 1023.4818 0.0000 1023.4818 1023.4818 0.0000 LINE MINIMIZER BRACKET: DX 6.77671e-05 0.000609904 DU -0.00277062 0.0186115 DUDX -0.134083 5.20117 53.2123 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 121.5740 478.4392 1681.8267 9.0909 -18.6870 -1293.7087 44.9495 0.0000 0.0000 1023.4846 0.0000 1023.4846 1023.4846 0.0000 LINE MINIMIZER BRACKET: DX 6.77671e-06 0.000609904 DU -0.00282515 0.0186115 DUDX 4.67041 5.20117 53.2123 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 121.5740 478.4403 1681.8270 9.0909 -18.6869 -1293.7131 44.9497 0.0000 0.0000 1023.4818 0.0000 1023.4818 1023.4818 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 43.1445 TO 0.0431445 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 122.1553 480.6088 1682.0398 9.2628 -18.6883 -1294.7097 45.1308 0.0000 0.0000 1025.7994 0.0000 1025.7994 1025.7994 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00995898 DU 0 2.3176 DUDX -43.1445 -43.1445 508.517 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 121.5290 478.5562 1681.8317 9.0959 -18.6872 -1293.8242 44.9657 0.0000 0.0000 1023.4670 0.0000 1023.4670 1023.4670 0.0000 LINE MINIMIZER BRACKET: DX 0.000995898 0.00896308 DU -0.0147962 2.3324 DUDX -43.1445 11.8217 508.517 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 121.5370 478.5285 1681.8304 9.0945 -18.6870 -1293.7990 44.9621 0.0000 0.0000 1023.4665 0.0000 1023.4665 1023.4665 0.0000 LINE MINIMIZER BRACKET: DX 0.00077525 0.000220647 DU -0.0152802 0.000484043 DUDX -43.1445 -0.367812 11.8217 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 121.5362 478.5312 1681.8305 9.0947 -18.6871 -1293.8022 44.9625 0.0000 0.0000 1023.4657 0.0000 1023.4657 1023.4657 0.0000 LINE MINIMIZER BRACKET: DX 2.20647e-05 0.000198583 DU -0.000807796 0.00129184 DUDX -0.367812 0.851169 11.8217 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 121.5362 478.5310 1681.8305 9.0946 -18.6871 -1293.8021 44.9624 0.0000 0.0000 1023.4655 0.0000 1023.4655 1023.4655 0.0000 LINE MINIMIZER BRACKET: DX 1.98583e-05 2.20647e-06 DU -0.000969937 0.000162141 DUDX -0.367812 0.729409 0.851169 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 121.5363 478.5307 1681.8305 9.0946 -18.6871 -1293.8020 44.9624 0.0000 0.0000 1023.4654 0.0000 1023.4654 1023.4654 0.0000 LINE MINIMIZER BRACKET: DX 1.78724e-05 1.98583e-06 DU -0.00109587 0.000125929 DUDX -0.367812 0.620845 0.729409 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 121.5364 478.5305 1681.8305 9.0946 -18.6870 -1293.8013 44.9624 0.0000 0.0000 1023.4660 0.0000 1023.4660 1023.4660 0.0000 LINE MINIMIZER BRACKET: DX 1.78724e-06 1.98583e-06 DU -0.000559867 0.000125929 DUDX 0.520575 0.620845 0.729409 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 121.5363 478.5307 1681.8305 9.0946 -18.6871 -1293.8020 44.9624 0.0000 0.0000 1023.4654 0.0000 1023.4654 1023.4654 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 43.9865 TO 0.0439865 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 121.8105 480.2873 1681.9741 9.4572 -18.6859 -1294.2684 45.1433 0.0000 0.0000 1025.7181 0.0000 1025.7181 1025.7181 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0106325 DU 0 2.25265 DUDX -43.9865 -43.9865 468.498 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 121.4762 478.6033 1681.8254 9.1114 -18.6868 -1293.8626 44.9783 0.0000 0.0000 1023.4452 0.0000 1023.4452 1023.4452 0.0000 LINE MINIMIZER BRACKET: DX 0.00106325 0.00956929 DU -0.0201669 2.27282 DUDX -43.9865 6.94643 468.498 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 121.4832 478.5922 1681.8259 9.1089 -18.6869 -1293.8542 44.9761 0.0000 0.0000 1023.4452 0.0000 1023.4452 1023.4452 0.0000 LINE MINIMIZER BRACKET: DX 0.000920746 0.000142509 DU -0.0202373 7.04506e-05 DUDX -43.9865 0.110059 6.94643 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 121.4878 478.5853 1681.8262 9.1073 -18.6872 -1293.8476 44.9747 0.0000 0.0000 1023.4465 0.0000 1023.4465 1023.4465 0.0000 LINE MINIMIZER BRACKET: DX 9.20746e-05 0.000142509 DU -0.00133912 7.04506e-05 DUDX -4.30436 0.110059 6.94643 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 121.4836 478.5915 1681.8259 9.1088 -18.6870 -1293.8548 44.9760 0.0000 0.0000 1023.4440 0.0000 1023.4440 1023.4440 0.0000 LINE MINIMIZER BRACKET: DX 8.28671e-05 9.20746e-06 DU -0.00248916 0.00115003 DUDX -4.30436 -0.329286 0.110059 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 121.4836 478.5916 1681.8259 9.1088 -18.6870 -1293.8535 44.9760 0.0000 0.0000 1023.4453 0.0000 1023.4453 1023.4453 0.0000 LINE MINIMIZER BRACKET: DX 8.28671e-05 9.20746e-07 DU -0.00248916 0.0013177 DUDX -4.30436 -0.329286 -0.285755 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 121.4836 478.5915 1681.8259 9.1088 -18.6870 -1293.8548 44.9760 0.0000 0.0000 1023.4440 0.0000 1023.4440 1023.4440 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 45.8374 TO 0.0458374 PRESSURE: 1720 0 0 0 0 0 0 0 0 0 GPRESSURE: 1720 0 0 0 0 0 0 0 0 0 TIMING: 1720 CPU: 6.38039, 0.00364728/step Wall: 6.38039, 0.0036473/step, 0.000283679 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1720 121.9616 479.6542 1682.1907 9.4418 -18.6753 -1293.7668 45.1513 0.0000 0.0000 1025.9574 0.0000 1025.9574 1025.9574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0107525 DU 0 2.51339 DUDX -45.8374 -45.8374 514.625 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 121.4387 478.5753 1681.8426 9.1246 -18.6858 -1293.8617 44.9911 0.0000 0.0000 1023.4247 0.0000 1023.4247 1023.4247 0.0000 LINE MINIMIZER BRACKET: DX 0.00107525 0.00967726 DU -0.0192802 2.53267 DUDX -45.8374 9.85532 514.625 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 121.4452 478.5761 1681.8393 9.1215 -18.6860 -1293.8602 44.9884 0.0000 0.0000 1023.4243 0.0000 1023.4243 1023.4243 0.0000 LINE MINIMIZER BRACKET: DX 0.000884563 0.000190687 DU -0.0197026 0.000422439 DUDX -45.8374 -0.0366306 9.85532 LINE MINIMIZER REDUCING GRADIENT FROM 40.9178 TO 0.0409178 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 122.4953 479.7197 1682.4469 9.3299 -18.6667 -1293.4684 45.1508 0.0000 0.0000 1027.0075 0.0000 1027.0075 1027.0075 0.0000 LINE MINIMIZER BRACKET: DX 0 0.012602 DU 0 3.58322 DUDX -40.9178 -40.9178 610.26 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 121.4024 478.5337 1681.8742 9.1267 -18.6844 -1293.8409 45.0020 0.0000 0.0000 1023.4135 0.0000 1023.4135 1023.4135 0.0000 LINE MINIMIZER BRACKET: DX 0.0012602 0.0113418 DU -0.0107836 3.594 DUDX -40.9178 24.0584 610.26 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 121.4143 478.5452 1681.8607 9.1244 -18.6847 -1293.8471 44.9969 0.0000 0.0000 1023.4097 0.0000 1023.4097 1023.4097 0.0000 LINE MINIMIZER BRACKET: DX 0.000795417 0.000464788 DU -0.0146099 0.00382628 DUDX -40.9178 0.0737292 24.0584 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 121.4168 478.5476 1681.8585 9.1240 -18.6848 -1293.8488 44.9960 0.0000 0.0000 1023.4094 0.0000 1023.4094 1023.4094 0.0000 LINE MINIMIZER BRACKET: DX 0.000715875 7.95417e-05 DU -0.0149587 0.000348873 DUDX -40.9178 -4.0312 0.0737292 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 121.4162 478.5470 1681.8590 9.1241 -18.6848 -1293.8465 44.9962 0.0000 0.0000 1023.4113 0.0000 1023.4113 1023.4113 0.0000 LINE MINIMIZER BRACKET: DX 0.000715875 1.90471e-05 DU -0.0149587 0.00191209 DUDX -40.9178 -4.0312 -3.05269 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 121.4168 478.5476 1681.8585 9.1240 -18.6848 -1293.8488 44.9960 0.0000 0.0000 1023.4094 0.0000 1023.4094 1023.4094 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 34.6205 TO 0.0346205 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 122.9953 480.4481 1682.5469 9.2617 -18.6664 -1293.5901 45.1300 0.0000 0.0000 1028.1256 0.0000 1028.1256 1028.1256 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0176553 DU 0 4.71622 DUDX -34.6205 -34.6205 568.02 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 121.3870 478.5404 1681.8870 9.1128 -18.6834 -1293.8476 45.0062 0.0000 0.0000 1023.4024 0.0000 1023.4024 1023.4024 0.0000 LINE MINIMIZER BRACKET: DX 0.00176553 0.0158897 DU -0.00696739 4.72319 DUDX -34.6205 25.8895 568.02 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 121.3948 478.5381 1681.8736 9.1170 -18.6840 -1293.8511 45.0017 0.0000 0.0000 1023.3900 0.0000 1023.3900 1023.3900 0.0000 LINE MINIMIZER BRACKET: DX 0.000999525 0.000766002 DU -0.0193301 0.0123627 DUDX -34.6205 -0.386521 25.8895 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 121.3936 478.5379 1681.8748 9.1165 -18.6838 -1293.8490 45.0022 0.0000 0.0000 1023.3924 0.0000 1023.3924 1023.3924 0.0000 LINE MINIMIZER BRACKET: DX 0.000999525 7.66002e-05 DU -0.0193301 0.00231593 DUDX -34.6205 -0.386521 2.24056 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 121.3947 478.5381 1681.8737 9.1170 -18.6839 -1293.8503 45.0018 0.0000 0.0000 1023.3909 0.0000 1023.3909 1023.3909 0.0000 LINE MINIMIZER BRACKET: DX 0.000999525 7.66002e-06 DU -0.0193301 0.000900522 DUDX -34.6205 -0.386521 -0.124444 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 121.3948 478.5381 1681.8736 9.1170 -18.6840 -1293.8511 45.0017 0.0000 0.0000 1023.3900 0.0000 1023.3900 1023.3900 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 40.1179 TO 0.0401179 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 123.0714 480.0456 1682.2458 9.0701 -18.6694 -1293.7057 45.0909 0.0000 0.0000 1027.1487 0.0000 1027.1487 1027.1487 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0141029 DU 0 3.75863 DUDX -40.1179 -40.1179 572.046 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 121.4183 478.5173 1681.8810 9.0964 -18.6826 -1293.8592 45.0076 0.0000 0.0000 1023.3788 0.0000 1023.3788 1023.3788 0.0000 LINE MINIMIZER BRACKET: DX 0.00141029 0.0126926 DU -0.0112687 3.7699 DUDX -40.1179 21.2397 572.046 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 121.4060 478.5205 1681.8775 9.1035 -18.6829 -1293.8557 45.0054 0.0000 0.0000 1023.3743 0.0000 1023.3743 1023.3743 0.0000 LINE MINIMIZER BRACKET: DX 0.000897904 0.000512387 DU -0.0156946 0.00442593 DUDX -40.1179 -1.08038 21.2397 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 121.4070 478.5199 1681.8778 9.1028 -18.6829 -1293.8544 45.0056 0.0000 0.0000 1023.3759 0.0000 1023.3759 1023.3759 0.0000 LINE MINIMIZER BRACKET: DX 0.000897904 5.12387e-05 DU -0.0156946 0.00152479 DUDX -40.1179 -1.08038 1.15427 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 121.4061 478.5204 1681.8776 9.1034 -18.6829 -1293.8556 45.0054 0.0000 0.0000 1023.3744 0.0000 1023.3744 1023.3744 0.0000 LINE MINIMIZER BRACKET: DX 0.000897904 5.12387e-06 DU -0.0156946 3.82782e-05 DUDX -40.1179 -1.08038 -0.856084 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 121.4060 478.5205 1681.8775 9.1035 -18.6829 -1293.8556 45.0054 0.0000 0.0000 1023.3744 0.0000 1023.3744 1023.3744 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 44.8128 TO 0.0448128 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 123.1559 479.5176 1682.0123 9.1183 -18.6720 -1293.4913 45.0501 0.0000 0.0000 1026.6911 0.0000 1026.6911 1026.6911 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0124645 DU 0 3.31669 DUDX -44.8128 -44.8128 577.951 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 121.4655 478.4561 1681.8656 9.0870 -18.6821 -1293.8435 45.0069 0.0000 0.0000 1023.3556 0.0000 1023.3556 1023.3556 0.0000 LINE MINIMIZER BRACKET: DX 0.00124645 0.011218 DU -0.0187644 3.33545 DUDX -44.8128 17.1481 577.951 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 121.4471 478.4697 1681.8683 9.0910 -18.6825 -1293.8488 45.0065 0.0000 0.0000 1023.3513 0.0000 1023.3513 1023.3513 0.0000 LINE MINIMIZER BRACKET: DX 0.000914574 0.000331873 DU -0.0230538 0.00428944 DUDX -44.8128 0.622299 17.1481 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 121.4424 478.4739 1681.8691 9.0922 -18.6822 -1293.8488 45.0063 0.0000 0.0000 1023.3529 0.0000 1023.3529 1023.3529 0.0000 LINE MINIMIZER BRACKET: DX 9.14574e-05 0.000331873 DU -0.00160471 0.00428944 DUDX -3.92939 0.622299 17.1481 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 121.4467 478.4701 1681.8683 9.0911 -18.6824 -1293.8478 45.0064 0.0000 0.0000 1023.3525 0.0000 1023.3525 1023.3525 0.0000 LINE MINIMIZER BRACKET: DX 9.14574e-06 0.000331873 DU -0.00118242 0.00428944 DUDX 0.16922 0.622299 17.1481 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 121.4471 478.4697 1681.8683 9.0910 -18.6825 -1293.8488 45.0065 0.0000 0.0000 1023.3513 0.0000 1023.3513 1023.3513 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 38.6502 TO 0.0386502 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 124.0239 479.1578 1682.0993 9.4277 -18.6764 -1293.1976 45.0175 0.0000 0.0000 1027.8523 0.0000 1027.8523 1027.8523 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0134665 DU 0 4.50094 DUDX -38.6502 -38.6502 707.901 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 121.5071 478.3665 1681.8614 9.0965 -18.6819 -1293.8041 45.0047 0.0000 0.0000 1023.3502 0.0000 1023.3502 1023.3502 0.0000 LINE MINIMIZER BRACKET: DX 0.00134665 0.0121198 DU -0.00110631 4.50204 DUDX -38.6502 35.6967 707.901 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 121.4723 478.4123 1681.8640 9.0930 -18.6821 -1293.8258 45.0055 0.0000 0.0000 1023.3391 0.0000 1023.3391 1023.3391 0.0000 LINE MINIMIZER BRACKET: DX 0.000688472 0.000658177 DU -0.0121835 0.0110772 DUDX -38.6502 -0.685167 35.6967 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 121.4753 478.4073 1681.8636 9.0933 -18.6818 -1293.8248 45.0054 0.0000 0.0000 1023.3383 0.0000 1023.3383 1023.3383 0.0000 LINE MINIMIZER BRACKET: DX 6.58177e-05 0.000592359 DU -0.000810983 0.0118882 DUDX -0.685167 2.95038 35.6967 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 121.4750 478.4078 1681.8637 9.0933 -18.6817 -1293.8258 45.0054 0.0000 0.0000 1023.3376 0.0000 1023.3376 1023.3376 0.0000 LINE MINIMIZER BRACKET: DX 5.92359e-05 6.58177e-06 DU -0.00155815 0.000747168 DUDX -0.685167 2.5862 2.95038 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 121.4747 478.4082 1681.8637 9.0933 -18.6818 -1293.8235 45.0054 0.0000 0.0000 1023.3400 0.0000 1023.3400 1023.3400 0.0000 LINE MINIMIZER BRACKET: DX 5.92359e-06 6.58177e-06 DU -0.00241969 0.000747168 DUDX 2.26305 2.5862 2.95038 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 121.4750 478.4078 1681.8637 9.0933 -18.6817 -1293.8258 45.0054 0.0000 0.0000 1023.3376 0.0000 1023.3376 1023.3376 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 30.6125 TO 0.0306125 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 123.3384 478.7040 1682.3874 9.5544 -18.6769 -1293.2502 44.9959 0.0000 0.0000 1027.0531 0.0000 1027.0531 1027.0531 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0156912 DU 0 3.71553 DUDX -30.6125 -30.6125 504.264 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 121.5319 478.2638 1681.8897 9.1130 -18.6818 -1293.7835 45.0017 0.0000 0.0000 1023.3348 0.0000 1023.3348 1023.3348 0.0000 LINE MINIMIZER BRACKET: DX 0.00156912 0.014122 DU -0.00281724 3.71835 DUDX -30.6125 22.7759 504.264 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 121.5019 478.3258 1681.8770 9.1031 -18.6819 -1293.8034 45.0033 0.0000 0.0000 1023.3258 0.0000 1023.3258 1023.3258 0.0000 LINE MINIMIZER BRACKET: DX 0.000841886 0.00072723 DU -0.0117463 0.00892907 DUDX -30.6125 -2.01272 22.7759 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 121.5046 478.3192 1681.8782 9.1041 -18.6818 -1293.8016 45.0032 0.0000 0.0000 1023.3258 0.0000 1023.3258 1023.3258 0.0000 LINE MINIMIZER BRACKET: DX 0.000841886 7.2723e-05 DU -0.0117463 6.73492e-06 DUDX -30.6125 -2.01272 0.466983 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 121.5032 478.3226 1681.8775 9.1036 -18.6819 -1293.8026 45.0033 0.0000 0.0000 1023.3257 0.0000 1023.3257 1023.3257 0.0000 LINE MINIMIZER BRACKET: DX 3.4762e-05 3.7961e-05 DU -0.000137941 0.000144675 DUDX -2.01272 -0.827677 0.466983 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 121.5033 478.3223 1681.8776 9.1036 -18.6819 -1293.8030 45.0032 0.0000 0.0000 1023.3253 0.0000 1023.3253 1023.3253 0.0000 LINE MINIMIZER BRACKET: DX 3.7961e-06 3.41649e-05 DU -0.000423436 0.000568111 DUDX -0.827677 -0.695875 0.466983 PRESSURE: 1760 0 0 0 0 0 0 0 0 0 GPRESSURE: 1760 0 0 0 0 0 0 0 0 0 TIMING: 1760 CPU: 6.52635, 0.00364885/step Wall: 6.52635, 0.00364885/step, 0.000243256 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1760 121.5035 478.3220 1681.8777 9.1037 -18.6819 -1293.8024 45.0032 0.0000 0.0000 1023.3258 0.0000 1023.3258 1023.3258 0.0000 LINE MINIMIZER BRACKET: DX 3.7961e-06 3.41649e-06 DU -0.000423436 0.000514054 DUDX -0.827677 -0.695875 -0.580429 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 121.5033 478.3223 1681.8776 9.1036 -18.6819 -1293.8030 45.0032 0.0000 0.0000 1023.3253 0.0000 1023.3253 1023.3253 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 35.1101 TO 0.0351101 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 123.4600 479.1967 1682.5764 9.3434 -18.6678 -1293.5927 44.9916 0.0000 0.0000 1027.3077 0.0000 1027.3077 1027.3077 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0148766 DU 0 3.98237 DUDX -35.1101 -35.1101 570.523 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 121.5435 478.2216 1681.9253 9.1078 -18.6805 -1293.7995 44.9992 0.0000 0.0000 1023.3174 0.0000 1023.3174 1023.3174 0.0000 LINE MINIMIZER BRACKET: DX 0.00148766 0.0133889 DU -0.00785058 3.99023 DUDX -35.1101 25.4669 570.523 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 121.5226 478.2582 1681.9050 9.1055 -18.6813 -1293.8027 45.0008 0.0000 0.0000 1023.3083 0.0000 1023.3083 1023.3083 0.0000 LINE MINIMIZER BRACKET: DX 0.000871504 0.000616151 DU -0.0170204 0.00916987 DUDX -35.1101 0.330505 25.4669 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 121.5202 478.2640 1681.9022 9.1053 -18.6812 -1293.8001 45.0010 0.0000 0.0000 1023.3114 0.0000 1023.3114 1023.3114 0.0000 LINE MINIMIZER BRACKET: DX 8.71504e-05 0.000616151 DU -0.0031521 0.00916987 DUDX -3.22184 0.330505 25.4669 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 121.5224 478.2588 1681.9048 9.1055 -18.6813 -1293.8018 45.0008 0.0000 0.0000 1023.3091 0.0000 1023.3091 1023.3091 0.0000 LINE MINIMIZER BRACKET: DX 8.71504e-06 0.000616151 DU -0.000876789 0.00916987 DUDX -0.0237514 0.330505 25.4669 LINE MINIMIZER REDUCING GRADIENT FROM 34.7041 TO 0.0347041 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 122.7836 480.1761 1682.5218 9.1467 -18.6539 -1293.6111 44.9930 0.0000 0.0000 1027.3562 0.0000 1027.3562 1027.3562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0151203 DU 0 4.04711 DUDX -34.7041 -34.7041 570.723 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 121.5006 478.2608 1681.9369 9.0858 -18.6785 -1293.7995 44.9968 0.0000 0.0000 1023.3028 0.0000 1023.3028 1023.3028 0.0000 LINE MINIMIZER BRACKET: DX 0.00151203 0.0136082 DU -0.0062857 4.0534 DUDX -34.7041 25.7147 570.723 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 121.5059 478.2547 1681.9224 9.0936 -18.6793 -1293.7986 44.9984 0.0000 0.0000 1023.2971 0.0000 1023.2971 1023.2971 0.0000 LINE MINIMIZER BRACKET: DX 0.000861224 0.000650802 DU -0.0120429 0.00575716 DUDX -34.7041 -0.342836 25.7147 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 121.5051 478.2549 1681.9238 9.0928 -18.6795 -1293.8002 44.9982 0.0000 0.0000 1023.2951 0.0000 1023.2951 1023.2951 0.0000 LINE MINIMIZER BRACKET: DX 6.50802e-05 0.000585722 DU -0.00194324 0.0077004 DUDX -0.342836 2.26287 25.7147 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 121.5052 478.2549 1681.9236 9.0928 -18.6796 -1293.7992 44.9983 0.0000 0.0000 1023.2960 0.0000 1023.2960 1023.2960 0.0000 LINE MINIMIZER BRACKET: DX 6.50802e-06 0.000585722 DU -0.000839268 0.0077004 DUDX 2.00446 2.26287 25.7147 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 121.5051 478.2549 1681.9238 9.0928 -18.6795 -1293.8002 44.9982 0.0000 0.0000 1023.2951 0.0000 1023.2951 1023.2951 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 34.4212 TO 0.0344212 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 122.2510 480.5704 1682.2424 9.1942 -18.6459 -1293.1738 44.9857 0.0000 0.0000 1027.4240 0.0000 1027.4240 1027.4240 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0151306 DU 0 4.12885 DUDX -34.4212 -34.4212 582.275 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 121.4398 478.2868 1681.9230 9.0787 -18.6760 -1293.7562 44.9931 0.0000 0.0000 1023.2892 0.0000 1023.2892 1023.2892 0.0000 LINE MINIMIZER BRACKET: DX 0.00151306 0.0136175 DU -0.00592421 4.13478 DUDX -34.4212 26.7625 582.275 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 121.4645 478.2673 1681.9226 9.0841 -18.6776 -1293.7761 44.9953 0.0000 0.0000 1023.2801 0.0000 1023.2801 1023.2801 0.0000 LINE MINIMIZER BRACKET: DX 0.000853085 0.000659975 DU -0.015055 0.00913081 DUDX -34.4212 0.0231689 26.7625 LINE MINIMIZER REDUCING GRADIENT FROM 37.1008 TO 0.0371008 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 123.1497 480.4626 1682.0302 9.5798 -18.6497 -1293.0231 44.9716 0.0000 0.0000 1028.5211 0.0000 1028.5211 1028.5211 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0164953 DU 0 5.24098 DUDX -37.1008 -37.1008 674.653 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 121.4177 478.2690 1681.8996 9.1029 -18.6749 -1293.7249 44.9880 0.0000 0.0000 1023.2773 0.0000 1023.2773 1023.2773 0.0000 LINE MINIMIZER BRACKET: DX 0.00164953 0.0148458 DU -0.00280152 5.24378 DUDX -37.1008 33.4088 674.653 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 121.4341 478.2619 1681.9098 9.0931 -18.6763 -1293.7494 44.9913 0.0000 0.0000 1023.2645 0.0000 1023.2645 1023.2645 0.0000 LINE MINIMIZER BRACKET: DX 0.000864666 0.000784867 DU -0.0155896 0.0127881 DUDX -37.1008 -0.18632 33.4088 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 121.4319 478.2621 1681.9087 9.0940 -18.6762 -1293.7478 44.9909 0.0000 0.0000 1023.2638 0.0000 1023.2638 1023.2638 0.0000 LINE MINIMIZER BRACKET: DX 7.84867e-05 0.00070638 DU -0.000736659 0.0135247 DUDX -0.18632 3.1707 33.4088 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 121.4322 478.2621 1681.9089 9.0939 -18.6762 -1293.7473 44.9910 0.0000 0.0000 1023.2645 0.0000 1023.2645 1023.2645 0.0000 LINE MINIMIZER BRACKET: DX 9.90952e-06 0.00070638 DU -0.000740913 0.0135247 DUDX 2.74793 3.1707 33.4088 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 121.4319 478.2621 1681.9087 9.0940 -18.6762 -1293.7478 44.9909 0.0000 0.0000 1023.2638 0.0000 1023.2638 1023.2638 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 39.8033 TO 0.0398033 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 122.9922 480.5376 1682.0989 9.8028 -18.6623 -1293.5142 44.9577 0.0000 0.0000 1028.2126 0.0000 1028.2126 1028.2126 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0155881 DU 0 4.94887 DUDX -39.8033 -39.8033 676.143 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 121.4121 478.2700 1681.8899 9.1333 -18.6751 -1293.7538 44.9817 0.0000 0.0000 1023.2579 0.0000 1023.2579 1023.2579 0.0000 LINE MINIMIZER BRACKET: DX 0.00155881 0.0140293 DU -0.00580594 4.95467 DUDX -39.8033 31.2116 676.143 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 121.4161 478.2602 1681.8975 9.1148 -18.6755 -1293.7516 44.9856 0.0000 0.0000 1023.2473 0.0000 1023.2473 1023.2473 0.0000 LINE MINIMIZER BRACKET: DX 0.000862498 0.000696312 DU -0.0165026 0.0106967 DUDX -39.8033 -0.551808 31.2116 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 121.4154 478.2607 1681.8967 9.1166 -18.6754 -1293.7537 44.9852 0.0000 0.0000 1023.2455 0.0000 1023.2455 1023.2455 0.0000 LINE MINIMIZER BRACKET: DX 6.96312e-05 0.000626681 DU -0.00172675 0.0124234 DUDX -0.551808 2.62425 31.2116 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 121.4154 478.2607 1681.8967 9.1164 -18.6754 -1293.7523 44.9853 0.0000 0.0000 1023.2468 0.0000 1023.2468 1023.2468 0.0000 LINE MINIMIZER BRACKET: DX 6.96312e-06 0.000626681 DU -0.00127322 0.0124234 DUDX 2.30808 2.62425 31.2116 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 121.4154 478.2607 1681.8967 9.1166 -18.6754 -1293.7537 44.9852 0.0000 0.0000 1023.2455 0.0000 1023.2455 1023.2455 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 46.4983 TO 0.0464983 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 123.0990 480.4534 1682.2286 9.5126 -18.6721 -1294.0882 44.9431 0.0000 0.0000 1027.4765 0.0000 1027.4765 1027.4765 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0133273 DU 0 4.23102 DUDX -46.4983 -46.4983 681.628 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 121.4059 478.3026 1681.8961 9.1406 -18.6754 -1293.8115 44.9755 0.0000 0.0000 1023.2338 0.0000 1023.2338 1023.2338 0.0000 LINE MINIMIZER BRACKET: DX 0.00133273 0.0119946 DU -0.0117719 4.24279 DUDX -46.4983 26.1915 681.628 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 121.4048 478.2822 1681.8956 9.1312 -18.6754 -1293.7890 44.9790 0.0000 0.0000 1023.2284 0.0000 1023.2284 1023.2284 0.0000 LINE MINIMIZER BRACKET: DX 0.000834418 0.000498312 DU -0.0170897 0.00531776 DUDX -46.4983 -1.0057 26.1915 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 121.4047 478.2840 1681.8956 9.1321 -18.6752 -1293.7924 44.9787 0.0000 0.0000 1023.2273 0.0000 1023.2273 1023.2273 0.0000 LINE MINIMIZER BRACKET: DX 4.98312e-05 0.00044848 DU -0.00112369 0.00644146 DUDX -1.0057 1.71166 26.1915 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 121.4047 478.2838 1681.8956 9.1320 -18.6754 -1293.7921 44.9787 0.0000 0.0000 1023.2273 0.0000 1023.2273 1023.2273 0.0000 LINE MINIMIZER BRACKET: DX 4.4848e-05 4.98312e-06 DU -0.00114532 2.16251e-05 DUDX -1.0057 1.44177 1.71166 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 121.4047 478.2836 1681.8956 9.1319 -18.6753 -1293.7911 44.9787 0.0000 0.0000 1023.2282 0.0000 1023.2282 1023.2282 0.0000 LINE MINIMIZER BRACKET: DX 4.4848e-06 4.98312e-06 DU -0.000878136 2.16251e-05 DUDX 1.19627 1.44177 1.71166 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 121.4047 478.2838 1681.8956 9.1320 -18.6754 -1293.7921 44.9787 0.0000 0.0000 1023.2273 0.0000 1023.2273 1023.2273 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 54.0963 TO 0.0540963 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 122.7055 480.5487 1682.3095 9.3770 -18.6689 -1294.4104 44.9237 0.0000 0.0000 1026.7850 0.0000 1026.7850 1026.7850 0.0000 LINE MINIMIZER BRACKET: DX 0 0.011527 DU 0 3.55771 DUDX -54.0963 -54.0963 672.738 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 121.3965 478.3590 1681.9001 9.1372 -18.6748 -1293.8790 44.9680 0.0000 0.0000 1023.2069 0.0000 1023.2069 1023.2069 0.0000 LINE MINIMIZER BRACKET: DX 0.0011527 0.0103743 DU -0.0203572 3.57807 DUDX -54.0963 18.3973 672.738 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 121.3956 478.3366 1681.8982 9.1355 -18.6748 -1293.8572 44.9706 0.0000 0.0000 1023.2044 0.0000 1023.2044 1023.2044 0.0000 LINE MINIMIZER BRACKET: DX 0.000858635 0.000294063 DU -0.0228579 0.00250075 DUDX -54.0963 -0.107235 18.3973 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 121.3956 478.3387 1681.8984 9.1356 -18.6751 -1293.8590 44.9703 0.0000 0.0000 1023.2046 0.0000 1023.2046 1023.2046 0.0000 LINE MINIMIZER BRACKET: DX 0.000858635 2.94063e-05 DU -0.0228579 0.000150898 DUDX -54.0963 -0.107235 1.73954 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 121.3956 478.3368 1681.8982 9.1355 -18.6747 -1293.8567 44.9706 0.0000 0.0000 1023.2053 0.0000 1023.2053 1023.2053 0.0000 LINE MINIMIZER BRACKET: DX 0.000858635 2.94063e-06 DU -0.0228579 0.000853505 DUDX -54.0963 -0.107235 0.0775837 PRESSURE: 1800 0 0 0 0 0 0 0 0 0 GPRESSURE: 1800 0 0 0 0 0 0 0 0 0 TIMING: 1800 CPU: 6.67228, 0.00364838/step Wall: 6.67228, 0.00364838/step, 0.000202688 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1800 121.3956 478.3366 1681.8982 9.1355 -18.6748 -1293.8571 44.9706 0.0000 0.0000 1023.2046 0.0000 1023.2046 1023.2046 0.0000 LINE MINIMIZER BRACKET: DX 0.000858635 2.94063e-07 DU -0.0228579 0.000157976 DUDX -54.0963 -0.107235 -0.0887694 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 121.3956 478.3366 1681.8982 9.1355 -18.6748 -1293.8572 44.9706 0.0000 0.0000 1023.2044 0.0000 1023.2044 1023.2044 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 52.9716 TO 0.0529716 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 123.1171 480.5760 1682.1279 9.3262 -18.6650 -1294.4485 44.8910 0.0000 0.0000 1026.9247 0.0000 1026.9247 1026.9247 0.0000 LINE MINIMIZER BRACKET: DX 0 0.011822 DU 0 3.72023 DUDX -52.9716 -52.9716 686.162 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 121.4094 478.4130 1681.8887 9.1326 -18.6743 -1293.9444 44.9578 0.0000 0.0000 1023.1828 0.0000 1023.1828 1023.1828 0.0000 LINE MINIMIZER BRACKET: DX 0.0011822 0.0106398 DU -0.0216708 3.7419 DUDX -52.9716 20.3381 686.162 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 121.4024 478.3897 1681.8905 9.1329 -18.6743 -1293.9219 44.9610 0.0000 0.0000 1023.1803 0.0000 1023.1803 1023.1803 0.0000 LINE MINIMIZER BRACKET: DX 0.000871309 0.000310891 DU -0.0241593 0.00248843 DUDX -52.9716 1.04558 20.3381 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 121.4009 478.3835 1681.8911 9.1330 -18.6747 -1293.9139 44.9620 0.0000 0.0000 1023.1819 0.0000 1023.1819 1023.1819 0.0000 LINE MINIMIZER BRACKET: DX 8.71309e-05 0.000310891 DU -0.00166673 0.00248843 DUDX -4.35823 1.04558 20.3381 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 121.4023 478.3890 1681.8906 9.1329 -18.6742 -1293.9202 44.9611 0.0000 0.0000 1023.1815 0.0000 1023.1815 1023.1815 0.0000 LINE MINIMIZER BRACKET: DX 8.71309e-06 0.000310891 DU -0.00124184 0.00248843 DUDX 0.509422 1.04558 20.3381 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 121.4024 478.3897 1681.8905 9.1329 -18.6743 -1293.9219 44.9610 0.0000 0.0000 1023.1803 0.0000 1023.1803 1023.1803 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 55.7591 TO 0.0557591 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 122.9873 480.1930 1681.9530 9.2315 -18.6769 -1294.0389 44.8662 0.0000 0.0000 1026.5151 0.0000 1026.5151 1026.5151 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0107618 DU 0 3.33484 DUDX -55.7591 -55.7591 680.266 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 121.4352 478.4125 1681.8713 9.1268 -18.6749 -1293.9586 44.9470 0.0000 0.0000 1023.1594 0.0000 1023.1594 1023.1594 0.0000 LINE MINIMIZER BRACKET: DX 0.00107618 0.00968564 DU -0.0209204 3.35576 DUDX -55.7591 16.8198 680.266 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 121.4251 478.4041 1681.8753 9.1279 -18.6748 -1293.9501 44.9502 0.0000 0.0000 1023.1577 0.0000 1023.1577 1023.1577 0.0000 LINE MINIMIZER BRACKET: DX 0.000826575 0.000249607 DU -0.0225766 0.00165614 DUDX -55.7591 -0.0410207 16.8198 LINE MINIMIZER REDUCING GRADIENT FROM 50.7284 TO 0.0507284 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 123.2774 479.8781 1681.9313 9.2308 -18.6984 -1293.4907 44.8592 0.0000 0.0000 1026.9878 0.0000 1026.9878 1026.9878 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0119386 DU 0 3.83008 DUDX -50.7284 -50.7284 696.468 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 121.4550 478.3791 1681.8563 9.1202 -18.6772 -1293.9298 44.9366 0.0000 0.0000 1023.1400 0.0000 1023.1400 1023.1400 0.0000 LINE MINIMIZER BRACKET: DX 0.00119386 0.0107447 DU -0.0176956 3.84778 DUDX -50.7284 22.9977 696.468 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 121.4423 478.3827 1681.8615 9.1221 -18.6764 -1293.9348 44.9406 0.0000 0.0000 1023.1379 0.0000 1023.1379 1023.1379 0.0000 LINE MINIMIZER BRACKET: DX 0.000830876 0.000362984 DU -0.0198281 0.00213252 DUDX -50.7284 0.555565 22.9977 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 121.4398 478.3840 1681.8627 9.1226 -18.6762 -1293.9378 44.9415 0.0000 0.0000 1023.1367 0.0000 1023.1367 1023.1367 0.0000 LINE MINIMIZER BRACKET: DX 0.000747789 8.30876e-05 DU -0.0210103 0.00118216 DUDX -50.7284 -4.58305 0.555565 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 121.4401 478.3838 1681.8626 9.1225 -18.6762 -1293.9371 44.9414 0.0000 0.0000 1023.1371 0.0000 1023.1371 1023.1371 0.0000 LINE MINIMIZER BRACKET: DX 0.000747789 1.01216e-05 DU -0.0210103 0.000443337 DUDX -50.7284 -4.58305 -3.95405 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 121.4398 478.3840 1681.8627 9.1226 -18.6762 -1293.9378 44.9415 0.0000 0.0000 1023.1367 0.0000 1023.1367 1023.1367 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 46.9894 TO 0.0469894 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 123.5246 479.9536 1681.9554 9.4043 -18.7106 -1293.1398 44.8668 0.0000 0.0000 1027.8544 0.0000 1027.8544 1027.8544 0.0000 LINE MINIMIZER BRACKET: DX 0 0.013896 DU 0 4.71771 DUDX -46.9894 -46.9894 727.912 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 121.4507 478.3424 1681.8432 9.1223 -18.6798 -1293.8815 44.9295 0.0000 0.0000 1023.1267 0.0000 1023.1267 1023.1267 0.0000 LINE MINIMIZER BRACKET: DX 0.0013896 0.0125064 DU -0.00997041 4.72768 DUDX -46.9894 29.8368 727.912 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 121.4411 478.3540 1681.8503 9.1217 -18.6784 -1293.9065 44.9342 0.0000 0.0000 1023.1164 0.0000 1023.1164 1023.1164 0.0000 LINE MINIMIZER BRACKET: DX 0.00082949 0.000560106 DU -0.0202925 0.0103221 DUDX -46.9894 -1.16004 29.8368 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 121.4417 478.3526 1681.8496 9.1217 -18.6786 -1293.9020 44.9337 0.0000 0.0000 1023.1186 0.0000 1023.1186 1023.1186 0.0000 LINE MINIMIZER BRACKET: DX 0.00082949 5.60106e-05 DU -0.0202925 0.0022103 DUDX -46.9894 -1.16004 1.9401 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 121.4411 478.3539 1681.8503 9.1217 -18.6784 -1293.9072 44.9342 0.0000 0.0000 1023.1155 0.0000 1023.1155 1023.1155 0.0000 LINE MINIMIZER BRACKET: DX 5.60106e-06 5.04095e-05 DU -0.000922651 0.00313295 DUDX -1.16004 -0.849703 1.9401 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 121.4412 478.3538 1681.8502 9.1217 -18.6785 -1293.9052 44.9341 0.0000 0.0000 1023.1172 0.0000 1023.1172 1023.1172 0.0000 LINE MINIMIZER BRACKET: DX 5.60106e-06 5.04095e-06 DU -0.000922651 0.00172171 DUDX -1.16004 -0.849703 -0.569022 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 121.4411 478.3539 1681.8503 9.1217 -18.6784 -1293.9072 44.9342 0.0000 0.0000 1023.1155 0.0000 1023.1155 1023.1155 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 42.9853 TO 0.0429853 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 123.1737 479.2137 1681.9669 9.4759 -18.7154 -1292.5639 44.8720 0.0000 0.0000 1027.4229 0.0000 1027.4229 1027.4229 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0143613 DU 0 4.30739 DUDX -42.9853 -42.9853 642.246 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 121.4411 478.2477 1681.8356 9.1352 -18.6824 -1293.7958 44.9233 0.0000 0.0000 1023.1048 0.0000 1023.1048 1023.1048 0.0000 LINE MINIMIZER BRACKET: DX 0.00143613 0.0129252 DU -0.0106529 4.31804 DUDX -42.9853 25.2813 642.246 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 121.4366 478.2839 1681.8407 9.1294 -18.6809 -1293.8400 44.9274 0.0000 0.0000 1023.0969 0.0000 1023.0969 1023.0969 0.0000 LINE MINIMIZER BRACKET: DX 0.000880957 0.000555172 DU -0.0185475 0.00789461 DUDX -42.9853 -1.13504 25.2813 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 121.4368 478.2800 1681.8401 9.1299 -18.6808 -1293.8331 44.9270 0.0000 0.0000 1023.0999 0.0000 1023.0999 1023.0999 0.0000 LINE MINIMIZER BRACKET: DX 0.000880957 5.55172e-05 DU -0.0185475 0.00297147 DUDX -42.9853 -1.13504 1.50675 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 121.4366 478.2835 1681.8406 9.1294 -18.6807 -1293.8386 44.9274 0.0000 0.0000 1023.0981 0.0000 1023.0981 1023.0981 0.0000 LINE MINIMIZER BRACKET: DX 0.000880957 5.55172e-06 DU -0.0185475 0.0011875 DUDX -42.9853 -1.13504 -0.871692 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 121.4366 478.2839 1681.8407 9.1294 -18.6809 -1293.8400 44.9274 0.0000 0.0000 1023.0970 0.0000 1023.0970 1023.0970 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 47.1477 TO 0.0471477 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 122.8118 478.1874 1682.1344 9.4923 -18.7210 -1291.6601 44.8729 0.0000 0.0000 1027.1178 0.0000 1027.1178 1027.1178 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0135524 DU 0 4.02079 DUDX -47.1477 -47.1477 639.527 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 121.4202 478.0787 1681.8448 9.1491 -18.6852 -1293.6432 44.9173 0.0000 0.0000 1023.0818 0.0000 1023.0818 1023.0818 0.0000 LINE MINIMIZER BRACKET: DX 0.00135524 0.0121972 DU -0.0151533 4.03595 DUDX -47.1477 21.4742 639.527 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 121.4218 478.1415 1681.8429 9.1422 -18.6834 -1293.7083 44.9205 0.0000 0.0000 1023.0771 0.0000 1023.0771 1023.0771 0.0000 LINE MINIMIZER BRACKET: DX 0.000909641 0.000445604 DU -0.0198299 0.00467658 DUDX -47.1477 -1.10246 21.4742 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 121.4214 478.1350 1681.8431 9.1429 -18.6837 -1293.7044 44.9202 0.0000 0.0000 1023.0744 0.0000 1023.0744 1023.0744 0.0000 LINE MINIMIZER BRACKET: DX 4.45604e-05 0.000401043 DU -0.00267636 0.00735294 DUDX -1.10246 1.15716 21.4742 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 121.4215 478.1356 1681.8430 9.1428 -18.6836 -1293.7053 44.9202 0.0000 0.0000 1023.0742 0.0000 1023.0742 1023.0742 0.0000 LINE MINIMIZER BRACKET: DX 4.01043e-05 4.45604e-06 DU -0.00287909 0.000202729 DUDX -1.10246 0.930303 1.15716 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 121.4215 478.1362 1681.8430 9.1428 -18.6836 -1293.7044 44.9202 0.0000 0.0000 1023.0758 0.0000 1023.0758 1023.0758 0.0000 LINE MINIMIZER BRACKET: DX 4.01043e-06 4.45604e-06 DU -0.00153433 0.000202729 DUDX 0.72377 0.930303 1.15716 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 121.4215 478.1356 1681.8430 9.1428 -18.6836 -1293.7053 44.9202 0.0000 0.0000 1023.0742 0.0000 1023.0742 1023.0742 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 51.5247 TO 0.0515247 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 122.2401 477.9431 1682.2636 9.4590 -18.7155 -1291.3689 44.8779 0.0000 0.0000 1026.6994 0.0000 1026.6994 1026.6994 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0116845 DU 0 3.62514 DUDX -51.5247 -51.5247 672.927 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 121.3615 477.9513 1681.8570 9.1563 -18.6869 -1293.4929 44.9114 0.0000 0.0000 1023.0577 0.0000 1023.0577 1023.0577 0.0000 LINE MINIMIZER BRACKET: DX 0.00116845 0.0105161 DU -0.0165423 3.64168 DUDX -51.5247 20.5794 672.927 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 121.3760 478.0020 1681.8523 9.1519 -18.6863 -1293.5536 44.9139 0.0000 0.0000 1023.0562 0.0000 1023.0562 1023.0562 0.0000 LINE MINIMIZER BRACKET: DX 0.000822335 0.000346116 DU -0.0180025 0.00146019 DUDX -51.5247 -0.788504 20.5794 PRESSURE: 1840 0 0 0 0 0 0 0 0 0 GPRESSURE: 1840 0 0 0 0 0 0 0 0 0 TIMING: 1840 CPU: 6.8183, 0.00365055/step Wall: 6.8183, 0.00365055/step, 0.000162246 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1840 121.3745 477.9968 1681.8527 9.1523 -18.6861 -1293.5472 44.9137 0.0000 0.0000 1023.0567 0.0000 1023.0567 1023.0567 0.0000 LINE MINIMIZER BRACKET: DX 0.000822335 3.46116e-05 DU -0.0180025 0.000484585 DUDX -51.5247 -0.788504 1.34688 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 121.3759 478.0015 1681.8523 9.1520 -18.6864 -1293.5546 44.9139 0.0000 0.0000 1023.0545 0.0000 1023.0545 1023.0545 0.0000 LINE MINIMIZER BRACKET: DX 3.46116e-06 3.11505e-05 DU -0.00172944 0.00221402 DUDX -0.788504 -0.577372 1.34688 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 121.3757 478.0010 1681.8524 9.1520 -18.6864 -1293.5538 44.9139 0.0000 0.0000 1023.0547 0.0000 1023.0547 1023.0547 0.0000 LINE MINIMIZER BRACKET: DX 3.46116e-06 3.11505e-06 DU -0.00172944 0.000222137 DUDX -0.788504 -0.577372 -0.385001 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 121.3759 478.0015 1681.8523 9.1520 -18.6864 -1293.5546 44.9139 0.0000 0.0000 1023.0545 0.0000 1023.0545 1023.0545 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 50.7552 TO 0.0507552 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 122.0971 479.2644 1682.1528 9.3313 -18.7089 -1291.6496 44.8877 0.0000 0.0000 1027.3747 0.0000 1027.3747 1027.3747 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0121417 DU 0 4.32022 DUDX -50.7552 -50.7552 766.925 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 121.2585 477.9465 1681.8546 9.1531 -18.6885 -1293.3884 44.9068 0.0000 0.0000 1023.0426 0.0000 1023.0426 1023.0426 0.0000 LINE MINIMIZER BRACKET: DX 0.00121417 0.0109276 DU -0.0119574 4.33217 DUDX -50.7552 30.1391 766.925 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 121.2978 477.9624 1681.8531 9.1523 -18.6875 -1293.4509 44.9093 0.0000 0.0000 1023.0365 0.0000 1023.0365 1023.0365 0.0000 LINE MINIMIZER BRACKET: DX 0.000756602 0.000457572 DU -0.0180048 0.00604737 DUDX -50.7552 -0.380776 30.1391 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 121.2936 477.9606 1681.8532 9.1523 -18.6876 -1293.4458 44.9091 0.0000 0.0000 1023.0353 0.0000 1023.0353 1023.0353 0.0000 LINE MINIMIZER BRACKET: DX 4.57572e-05 0.000411815 DU -0.00119077 0.00723814 DUDX -0.380776 2.67264 30.1391 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 121.2940 477.9608 1681.8532 9.1523 -18.6876 -1293.4467 44.9091 0.0000 0.0000 1023.0351 0.0000 1023.0351 1023.0351 0.0000 LINE MINIMIZER BRACKET: DX 4.11815e-05 4.57572e-06 DU -0.00139187 0.000201101 DUDX -0.380776 2.37005 2.67264 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 121.2944 477.9609 1681.8532 9.1523 -18.6878 -1293.4472 44.9091 0.0000 0.0000 1023.0350 0.0000 1023.0350 1023.0350 0.0000 LINE MINIMIZER BRACKET: DX 3.70633e-05 4.11815e-06 DU -0.00151834 0.000126473 DUDX -0.380776 2.08909 2.37005 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 121.2947 477.9611 1681.8532 9.1523 -18.6877 -1293.4480 44.9091 0.0000 0.0000 1023.0346 0.0000 1023.0346 1023.0346 0.0000 LINE MINIMIZER BRACKET: DX 3.3357e-05 3.70633e-06 DU -0.00187047 0.000352127 DUDX -0.380776 1.84619 2.08909 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 121.2951 477.9612 1681.8531 9.1523 -18.6877 -1293.4485 44.9092 0.0000 0.0000 1023.0347 0.0000 1023.0347 1023.0347 0.0000 LINE MINIMIZER BRACKET: DX 3.3357e-06 3.70633e-06 DU -3.34505e-05 0.000352127 DUDX 1.61955 1.84619 2.08909 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 121.2947 477.9611 1681.8532 9.1523 -18.6877 -1293.4480 44.9091 0.0000 0.0000 1023.0346 0.0000 1023.0346 1023.0346 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 41.9279 TO 0.0419279 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 121.1584 480.2368 1682.0123 9.2242 -18.7194 -1291.9690 44.8977 0.0000 0.0000 1026.8410 0.0000 1026.8410 1026.8410 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0137282 DU 0 3.80637 DUDX -41.9279 -41.9279 602.397 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 121.1387 478.0094 1681.8440 9.1412 -18.6909 -1293.3234 44.9035 0.0000 0.0000 1023.0224 0.0000 1023.0224 1023.0224 0.0000 LINE MINIMIZER BRACKET: DX 0.00137282 0.0123554 DU -0.0122887 3.81866 DUDX -41.9279 21.3293 602.397 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 121.1901 477.9878 1681.8466 9.1446 -18.6898 -1293.3701 44.9054 0.0000 0.0000 1023.0146 0.0000 1023.0146 1023.0146 0.0000 LINE MINIMIZER BRACKET: DX 0.000889324 0.000483498 DU -0.0200614 0.00777266 DUDX -41.9279 -0.995582 21.3293 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 121.1848 477.9897 1681.8463 9.1442 -18.6899 -1293.3639 44.9052 0.0000 0.0000 1023.0165 0.0000 1023.0165 1023.0165 0.0000 LINE MINIMIZER BRACKET: DX 0.000889324 4.83498e-05 DU -0.0200614 0.00191331 DUDX -41.9279 -0.995582 1.23678 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 121.1895 477.9880 1681.8466 9.1446 -18.6898 -1293.3687 44.9054 0.0000 0.0000 1023.0155 0.0000 1023.0155 1023.0155 0.0000 LINE MINIMIZER BRACKET: DX 0.000889324 4.83498e-06 DU -0.0200614 0.000936067 DUDX -41.9279 -0.995582 -0.770375 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 121.1901 477.9878 1681.8466 9.1446 -18.6898 -1293.3701 44.9054 0.0000 0.0000 1023.0146 0.0000 1023.0146 1023.0146 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 48.5905 TO 0.0485905 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 121.8429 479.8930 1682.1355 9.2292 -18.7319 -1292.0953 44.9042 0.0000 0.0000 1027.1776 0.0000 1027.1776 1027.1776 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0123542 DU 0 4.16298 DUDX -48.5905 -48.5905 727.994 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 121.0956 477.9856 1681.8502 9.1315 -18.6945 -1293.2680 44.9006 0.0000 0.0000 1023.0011 0.0000 1023.0011 1023.0011 0.0000 LINE MINIMIZER BRACKET: DX 0.00123542 0.0111188 DU -0.0135153 4.1765 DUDX -48.5905 27.8967 727.994 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 121.1255 477.9814 1681.8483 9.1357 -18.6925 -1293.3039 44.9022 0.0000 0.0000 1022.9968 0.0000 1022.9968 1022.9968 0.0000 LINE MINIMIZER BRACKET: DX 0.000791714 0.000443709 DU -0.0177642 0.00424895 DUDX -48.5905 0.374199 27.8967 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 121.1313 477.9812 1681.8481 9.1365 -18.6923 -1293.3104 44.9025 0.0000 0.0000 1022.9970 0.0000 1022.9970 1022.9970 0.0000 LINE MINIMIZER BRACKET: DX 7.91714e-05 0.000443709 DU -0.000158441 0.00424895 DUDX -4.5318 0.374199 27.8967 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 121.1261 477.9814 1681.8483 9.1358 -18.6924 -1293.3048 44.9023 0.0000 0.0000 1022.9965 0.0000 1022.9965 1022.9965 0.0000 LINE MINIMIZER BRACKET: DX 7.12542e-05 7.91714e-06 DU -0.000425783 0.000267342 DUDX -4.5318 -0.115537 0.374199 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 121.1260 477.9814 1681.8483 9.1358 -18.6924 -1293.3042 44.9023 0.0000 0.0000 1022.9972 0.0000 1022.9972 1022.9972 0.0000 LINE MINIMIZER BRACKET: DX 7.12542e-05 7.91714e-07 DU -0.000425783 0.000606695 DUDX -4.5318 -0.115537 -0.0690621 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 121.1261 477.9814 1681.8483 9.1358 -18.6924 -1293.3048 44.9023 0.0000 0.0000 1022.9965 0.0000 1022.9965 1022.9965 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 41.1275 TO 0.0411275 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 123.1569 478.7249 1682.3349 9.3882 -18.7268 -1292.5463 44.9158 0.0000 0.0000 1027.2477 0.0000 1027.2477 1027.2477 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0140324 DU 0 4.25115 DUDX -41.1275 -41.1275 648.696 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 121.1768 477.8589 1681.8675 9.1360 -18.6961 -1293.2542 44.8987 0.0000 0.0000 1022.9875 0.0000 1022.9875 1022.9875 0.0000 LINE MINIMIZER BRACKET: DX 0.00140324 0.0126291 DU -0.00902497 4.26017 DUDX -41.1275 27.2949 648.696 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 121.1522 477.9031 1681.8590 9.1352 -18.6949 -1293.2742 44.9000 0.0000 0.0000 1022.9804 0.0000 1022.9804 1022.9804 0.0000 LINE MINIMIZER BRACKET: DX 0.000835416 0.000567823 DU -0.0161133 0.00708828 DUDX -41.1275 -0.422696 27.2949 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 121.1544 477.8984 1681.8598 9.1353 -18.6950 -1293.2731 44.8999 0.0000 0.0000 1022.9797 0.0000 1022.9797 1022.9797 0.0000 LINE MINIMIZER BRACKET: DX 5.67823e-05 0.00051104 DU -0.000762842 0.00785112 DUDX -0.422696 2.34898 27.2949 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 121.1542 477.8988 1681.8597 9.1353 -18.6951 -1293.2731 44.8999 0.0000 0.0000 1022.9797 0.0000 1022.9797 1022.9797 0.0000 LINE MINIMIZER BRACKET: DX 5.67823e-06 0.00051104 DU -4.99614e-05 0.00785112 DUDX 2.07208 2.34898 27.2949 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 121.1544 477.8984 1681.8598 9.1353 -18.6950 -1293.2731 44.8999 0.0000 0.0000 1022.9797 0.0000 1022.9797 1022.9797 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 35.2741 TO 0.0352741 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 123.8197 478.9143 1682.2645 9.6370 -18.7148 -1293.2093 44.9346 0.0000 0.0000 1027.6461 0.0000 1027.6461 1027.6461 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0151141 DU 0 4.66643 DUDX -35.2741 -35.2741 653.275 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 121.2318 477.8075 1681.8701 9.1610 -18.6969 -1293.2935 44.8982 0.0000 0.0000 1022.9781 0.0000 1022.9781 1022.9781 0.0000 LINE MINIMIZER BRACKET: DX 0.00151141 0.0136027 DU -0.0015709 4.668 DUDX -35.2741 33.3664 653.275 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 121.1890 477.8461 1681.8643 9.1479 -18.6959 -1293.2846 44.8989 0.0000 0.0000 1022.9657 0.0000 1022.9657 1022.9657 0.0000 LINE MINIMIZER BRACKET: DX 0.000778533 0.000732875 DU -0.0139624 0.0123915 DUDX -35.2741 0.0704449 33.3664 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 121.1851 477.8508 1681.8638 9.1465 -18.6958 -1293.2828 44.8989 0.0000 0.0000 1022.9666 0.0000 1022.9666 1022.9666 0.0000 LINE MINIMIZER BRACKET: DX 7.78533e-05 0.000732875 DU -0.00085834 0.0123915 DUDX -3.46639 0.0704449 33.3664 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 121.1886 477.8466 1681.8643 9.1477 -18.6960 -1293.2830 44.8989 0.0000 0.0000 1022.9672 0.0000 1022.9672 1022.9672 0.0000 LINE MINIMIZER BRACKET: DX 7.78533e-06 0.000732875 DU -0.00144925 0.0123915 DUDX -0.281348 0.0704449 33.3664 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 121.1890 477.8462 1681.8643 9.1478 -18.6959 -1293.2848 44.8989 0.0000 0.0000 1022.9655 0.0000 1022.9655 1022.9655 0.0000 LINE MINIMIZER BRACKET: DX 7.0068e-06 7.78533e-07 DU -0.00161461 0.000165358 DUDX -0.281348 0.035924 0.0704449 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 121.1889 477.8462 1681.8643 9.1478 -18.6959 -1293.2852 44.8989 0.0000 0.0000 1022.9651 0.0000 1022.9651 1022.9651 0.0000 LINE MINIMIZER BRACKET: DX 6.30612e-06 7.0068e-07 DU -0.00204416 0.000429547 DUDX -0.281348 0.00496075 0.035924 LINE MINIMIZER REDUCING GRADIENT FROM 35.4915 TO 0.0354915 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 122.5765 479.9989 1682.1404 9.7995 -18.7095 -1293.4089 44.9451 0.0000 0.0000 1027.3419 0.0000 1027.3419 1027.3419 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0156572 DU 0 4.37681 DUDX -35.4915 -35.4915 594.913 PRESSURE: 1880 0 0 0 0 0 0 0 0 0 GPRESSURE: 1880 0 0 0 0 0 0 0 0 0 TIMING: 1880 CPU: 6.96391, 0.00364008/step Wall: 6.96391, 0.00364008/step, 0.000121336 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1880 121.1665 477.8695 1681.8607 9.1865 -18.6971 -1293.3238 44.8982 0.0000 0.0000 1022.9606 0.0000 1022.9606 1022.9606 0.0000 LINE MINIMIZER BRACKET: DX 0.00156572 0.0140915 DU -0.00456027 4.38137 DUDX -35.4915 27.4798 594.913 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 121.1722 477.8536 1681.8615 9.1683 -18.6965 -1293.3072 44.8984 0.0000 0.0000 1022.9503 0.0000 1022.9503 1022.9503 0.0000 LINE MINIMIZER BRACKET: DX 0.000857882 0.000707836 DU -0.0148037 0.0102434 DUDX -35.4915 -0.988562 27.4798 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 121.1713 477.8548 1681.8613 9.1701 -18.6967 -1293.3095 44.8983 0.0000 0.0000 1022.9498 0.0000 1022.9498 1022.9498 0.0000 LINE MINIMIZER BRACKET: DX 7.07836e-05 0.000637052 DU -0.000509306 0.0107527 DUDX -0.988562 1.85872 27.4798 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 121.1714 477.8547 1681.8613 9.1699 -18.6966 -1293.3101 44.8984 0.0000 0.0000 1022.9491 0.0000 1022.9491 1022.9491 0.0000 LINE MINIMIZER BRACKET: DX 6.35179e-05 7.26571e-06 DU -0.0012157 0.000706398 DUDX -0.988562 1.5694 1.85872 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 121.1715 477.8546 1681.8614 9.1697 -18.6967 -1293.3086 44.8984 0.0000 0.0000 1022.9503 0.0000 1022.9503 1022.9503 0.0000 LINE MINIMIZER BRACKET: DX 6.35179e-06 7.26571e-06 DU -0.00120774 0.000706398 DUDX 1.31009 1.5694 1.85872 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 121.1714 477.8547 1681.8613 9.1699 -18.6966 -1293.3101 44.8984 0.0000 0.0000 1022.9491 0.0000 1022.9491 1022.9491 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 36.6678 TO 0.0366678 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 122.1306 480.1036 1682.0828 9.6681 -18.7013 -1293.2916 44.9402 0.0000 0.0000 1026.9324 0.0000 1026.9324 1026.9324 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0142462 DU 0 3.98326 DUDX -36.6678 -36.6678 596.818 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 121.1226 477.9013 1681.8545 9.1980 -18.6973 -1293.3330 44.8975 0.0000 0.0000 1022.9436 0.0000 1022.9436 1022.9436 0.0000 LINE MINIMIZER BRACKET: DX 0.00142462 0.0128216 DU -0.00551384 3.98877 DUDX -36.6678 26.4539 596.818 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 121.1399 477.8761 1681.8567 9.1851 -18.6971 -1293.3218 44.8977 0.0000 0.0000 1022.9367 0.0000 1022.9367 1022.9367 0.0000 LINE MINIMIZER BRACKET: DX 0.000803226 0.000621396 DU -0.0123759 0.00686202 DUDX -36.6678 -1.08776 26.4539 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 121.1379 477.8783 1681.8564 9.1864 -18.6970 -1293.3237 44.8977 0.0000 0.0000 1022.9360 0.0000 1022.9360 1022.9360 0.0000 LINE MINIMIZER BRACKET: DX 6.21396e-05 0.000559257 DU -0.000729396 0.00759142 DUDX -1.08776 1.67087 26.4539 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 121.1381 477.8781 1681.8565 9.1863 -18.6970 -1293.3241 44.8977 0.0000 0.0000 1022.9355 0.0000 1022.9355 1022.9355 0.0000 LINE MINIMIZER BRACKET: DX 5.59257e-05 6.21396e-06 DU -0.00125113 0.000521732 DUDX -1.08776 1.39648 1.67087 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 121.1383 477.8779 1681.8565 9.1862 -18.6970 -1293.3256 44.8977 0.0000 0.0000 1022.9339 0.0000 1022.9339 1022.9339 0.0000 LINE MINIMIZER BRACKET: DX 5.03331e-05 5.59257e-06 DU -0.0028064 0.00155527 DUDX -1.08776 1.14612 1.39648 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 121.1385 477.8777 1681.8565 9.1861 -18.6969 -1293.3236 44.8977 0.0000 0.0000 1022.9359 0.0000 1022.9359 1022.9359 0.0000 LINE MINIMIZER BRACKET: DX 5.03331e-06 5.59257e-06 DU -0.00197592 0.00155527 DUDX 0.921787 1.14612 1.39648 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 121.1383 477.8779 1681.8565 9.1862 -18.6970 -1293.3256 44.8977 0.0000 0.0000 1022.9339 0.0000 1022.9339 1022.9339 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 35.4085 TO 0.0354085 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 123.1125 479.8248 1682.0091 9.4693 -18.6925 -1293.6081 44.9300 0.0000 0.0000 1027.0451 0.0000 1027.0451 1027.0451 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0146962 DU 0 4.11121 DUDX -35.4085 -35.4085 596.849 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 121.1578 477.9060 1681.8450 9.1974 -18.6965 -1293.3746 44.8963 0.0000 0.0000 1022.9312 0.0000 1022.9312 1022.9312 0.0000 LINE MINIMIZER BRACKET: DX 0.00146962 0.0132266 DU -0.00270686 4.11391 DUDX -35.4085 27.2479 596.849 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 121.1438 477.8882 1681.8496 9.1916 -18.6968 -1293.3506 44.8968 0.0000 0.0000 1022.9226 0.0000 1022.9226 1022.9226 0.0000 LINE MINIMIZER BRACKET: DX 0.000781335 0.000688283 DU -0.0112789 0.00857202 DUDX -35.4085 -2.11509 27.2479 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 121.1448 477.8897 1681.8491 9.1922 -18.6969 -1293.3526 44.8967 0.0000 0.0000 1022.9229 0.0000 1022.9229 1022.9229 0.0000 LINE MINIMIZER BRACKET: DX 0.000781335 6.88283e-05 DU -0.0112789 0.000241134 DUDX -35.4085 -2.11509 0.81852 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 121.1439 477.8885 1681.8495 9.1917 -18.6968 -1293.3537 44.8968 0.0000 0.0000 1022.9200 0.0000 1022.9200 1022.9200 0.0000 LINE MINIMIZER BRACKET: DX 1.29552e-05 5.5873e-05 DU -0.00259994 0.00284108 DUDX -2.11509 -1.56352 0.81852 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 121.1440 477.8886 1681.8495 9.1918 -18.6968 -1293.3544 44.8968 0.0000 0.0000 1022.9195 0.0000 1022.9195 1022.9195 0.0000 LINE MINIMIZER BRACKET: DX 5.5873e-06 5.02857e-05 DU -0.000497983 0.00333906 DUDX -1.56352 -1.32601 0.81852 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 121.1441 477.8887 1681.8495 9.1918 -18.6968 -1293.3532 44.8968 0.0000 0.0000 1022.9209 0.0000 1022.9209 1022.9209 0.0000 LINE MINIMIZER BRACKET: DX 5.5873e-06 5.02857e-06 DU -0.000497983 0.00140303 DUDX -1.56352 -1.32601 -1.11029 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 121.1440 477.8886 1681.8495 9.1918 -18.6968 -1293.3543 44.8968 0.0000 0.0000 1022.9195 0.0000 1022.9195 1022.9195 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 38.0382 TO 0.0380382 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 122.7577 480.2806 1682.0254 9.3972 -18.7006 -1294.0738 44.9260 0.0000 0.0000 1026.6125 0.0000 1026.6125 1026.6125 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0143506 DU 0 3.69295 DUDX -38.0382 -38.0382 555.645 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 121.1604 477.9642 1681.8386 9.1926 -18.6973 -1293.4450 44.8954 0.0000 0.0000 1022.9088 0.0000 1022.9088 1022.9088 0.0000 LINE MINIMIZER BRACKET: DX 0.00143506 0.0129155 DU -0.0107201 3.70367 DUDX -38.0382 20.5605 555.645 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 121.1507 477.9323 1681.8418 9.1918 -18.6973 -1293.4117 44.8958 0.0000 0.0000 1022.9035 0.0000 1022.9035 1022.9035 0.0000 LINE MINIMIZER BRACKET: DX 0.00090875 0.000526307 DU -0.0160897 0.00536957 DUDX -38.0382 -0.955776 20.5605 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 121.1515 477.9353 1681.8415 9.1918 -18.6973 -1293.4136 44.8957 0.0000 0.0000 1022.9049 0.0000 1022.9049 1022.9049 0.0000 LINE MINIMIZER BRACKET: DX 0.00090875 5.26307e-05 DU -0.0160897 0.00148236 DUDX -38.0382 -0.955776 1.19642 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 121.1508 477.9326 1681.8418 9.1918 -18.6974 -1293.4109 44.8958 0.0000 0.0000 1022.9044 0.0000 1022.9044 1022.9044 0.0000 LINE MINIMIZER BRACKET: DX 0.00090875 5.26307e-06 DU -0.0160897 0.000987137 DUDX -38.0382 -0.955776 -0.740768 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 121.1507 477.9323 1681.8418 9.1918 -18.6973 -1293.4117 44.8958 0.0000 0.0000 1022.9035 0.0000 1022.9035 1022.9035 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 39.7271 TO 0.0397271 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 122.3295 480.9058 1682.1945 9.2545 -18.7156 -1294.1923 44.9251 0.0000 0.0000 1026.7017 0.0000 1026.7017 1026.7017 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0134 DU 0 3.7982 DUDX -39.7271 -39.7271 608.633 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 121.1180 478.0579 1681.8488 9.1814 -18.6992 -1293.5070 44.8947 0.0000 0.0000 1022.8946 0.0000 1022.8946 1022.8946 0.0000 LINE MINIMIZER BRACKET: DX 0.00134 0.01206 DU -0.00884453 3.80705 DUDX -39.7271 24.5678 608.633 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 121.1269 478.0039 1681.8453 9.1850 -18.6985 -1293.4708 44.8950 0.0000 0.0000 1022.8869 0.0000 1022.8869 1022.8869 0.0000 LINE MINIMIZER BRACKET: DX 0.000811884 0.000528115 DU -0.0165031 0.00765856 DUDX -39.7271 -0.789096 24.5678 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 121.1258 478.0090 1681.8456 9.1847 -18.6987 -1293.4750 44.8950 0.0000 0.0000 1022.8864 0.0000 1022.8864 1022.8864 0.0000 LINE MINIMIZER BRACKET: DX 5.28115e-05 0.000475304 DU -0.000567344 0.00822591 DUDX -0.789096 1.75017 24.5678 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 121.1259 478.0085 1681.8456 9.1847 -18.6986 -1293.4726 44.8950 0.0000 0.0000 1022.8885 0.0000 1022.8885 1022.8885 0.0000 LINE MINIMIZER BRACKET: DX 5.28115e-06 0.000475304 DU -0.00208426 0.00822591 DUDX 1.49386 1.75017 24.5678 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 121.1258 478.0090 1681.8456 9.1847 -18.6987 -1293.4750 44.8950 0.0000 0.0000 1022.8864 0.0000 1022.8864 1022.8864 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 34.1754 TO 0.0341754 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 122.5534 480.8320 1682.3630 9.0775 -18.7101 -1294.4502 44.9239 0.0000 0.0000 1026.5894 0.0000 1026.5894 1026.5894 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0142989 DU 0 3.70306 DUDX -34.1754 -34.1754 552.44 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 121.1237 478.1225 1681.8723 9.1574 -18.6999 -1293.5892 44.8942 0.0000 0.0000 1022.8810 0.0000 1022.8810 1022.8810 0.0000 LINE MINIMIZER BRACKET: DX 0.00142989 0.012869 DU -0.00535773 3.70841 DUDX -34.1754 24.4551 552.44 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 121.1207 478.0687 1681.8600 9.1688 -18.6991 -1293.5397 44.8944 0.0000 0.0000 1022.8738 0.0000 1022.8738 1022.8738 0.0000 LINE MINIMIZER BRACKET: DX 0.000809933 0.000619956 DU -0.0125358 0.0071781 DUDX -34.1754 -0.971524 24.4551 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 121.1207 478.0737 1681.8612 9.1676 -18.6993 -1293.5449 44.8944 0.0000 0.0000 1022.8735 0.0000 1022.8735 1022.8735 0.0000 LINE MINIMIZER BRACKET: DX 6.19956e-05 0.000557961 DU -0.000340802 0.0075189 DUDX -0.971524 1.57251 24.4551 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 121.1207 478.0732 1681.8611 9.1677 -18.6992 -1293.5456 44.8944 0.0000 0.0000 1022.8723 0.0000 1022.8723 1022.8723 0.0000 LINE MINIMIZER BRACKET: DX 5.51008e-05 6.89482e-06 DU -0.00151442 0.00117362 DUDX -0.971524 1.28916 1.57251 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 121.1207 478.0727 1681.8610 9.1678 -18.6991 -1293.5440 44.8944 0.0000 0.0000 1022.8736 0.0000 1022.8736 1022.8736 0.0000 LINE MINIMIZER BRACKET: DX 5.51008e-06 6.89482e-06 DU -0.00126847 0.00117362 DUDX 1.0654 1.28916 1.57251 PRESSURE: 1920 0 0 0 0 0 0 0 0 0 GPRESSURE: 1920 0 0 0 0 0 0 0 0 0 TIMING: 1920 CPU: 7.11017, 0.00365672/step Wall: 7.11017, 0.00365672/step, 8.12605e-05 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1920 121.1207 478.0732 1681.8611 9.1677 -18.6992 -1293.5456 44.8944 0.0000 0.0000 1022.8723 0.0000 1022.8723 1022.8723 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 34.6321 TO 0.0346321 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 123.1753 480.9748 1682.4065 9.1067 -18.6957 -1295.1176 44.9247 0.0000 0.0000 1026.7748 0.0000 1026.7748 1026.7748 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0140809 DU 0 3.90245 DUDX -34.6321 -34.6321 589.108 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 121.1671 478.1947 1681.8929 9.1386 -18.6989 -1293.7189 44.8939 0.0000 0.0000 1022.8694 0.0000 1022.8694 1022.8694 0.0000 LINE MINIMIZER BRACKET: DX 0.00140809 0.0126728 DU -0.00290349 3.90535 DUDX -34.6321 27.8756 589.108 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 121.1411 478.1335 1681.8775 9.1516 -18.6991 -1293.6380 44.8941 0.0000 0.0000 1022.8605 0.0000 1022.8605 1022.8605 0.0000 LINE MINIMIZER BRACKET: DX 0.000752539 0.000655555 DU -0.0118685 0.00896498 DUDX -34.6321 -1.22482 27.8756 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 121.1433 478.1392 1681.8790 9.1502 -18.6993 -1293.6451 44.8940 0.0000 0.0000 1022.8614 0.0000 1022.8614 1022.8614 0.0000 LINE MINIMIZER BRACKET: DX 0.000752539 6.55555e-05 DU -0.0118685 0.000918552 DUDX -34.6321 -1.22482 1.68779 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 121.1413 478.1340 1681.8776 9.1514 -18.6992 -1293.6391 44.8941 0.0000 0.0000 1022.8601 0.0000 1022.8601 1022.8601 0.0000 LINE MINIMIZER BRACKET: DX 6.55555e-06 5.89999e-05 DU -0.000327322 0.00124587 DUDX -1.22482 -0.934638 1.68779 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 121.1415 478.1346 1681.8778 9.1513 -18.6992 -1293.6393 44.8941 0.0000 0.0000 1022.8607 0.0000 1022.8607 1022.8607 0.0000 LINE MINIMIZER BRACKET: DX 6.55555e-06 5.89999e-06 DU -0.000327322 0.000614916 DUDX -1.22482 -0.934638 -0.670981 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 121.1413 478.1340 1681.8776 9.1514 -18.6992 -1293.6391 44.8941 0.0000 0.0000 1022.8601 0.0000 1022.8601 1022.8601 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 31.5494 TO 0.0315494 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 123.5188 481.0512 1682.4619 9.3405 -18.6905 -1295.6596 44.9201 0.0000 0.0000 1026.9424 0.0000 1026.9424 1026.9424 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0162391 DU 0 4.08226 DUDX -31.5494 -31.5494 535.23 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 121.2118 478.2498 1681.9126 9.1445 -18.6984 -1293.8591 44.8933 0.0000 0.0000 1022.8545 0.0000 1022.8545 1022.8545 0.0000 LINE MINIMIZER BRACKET: DX 0.00162391 0.0146152 DU -0.00563706 4.0879 DUDX -31.5494 25.1596 535.23 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 121.1763 478.1941 1681.8966 9.1468 -18.6987 -1293.7616 44.8935 0.0000 0.0000 1022.8470 0.0000 1022.8470 1022.8470 0.0000 LINE MINIMIZER BRACKET: DX 0.000910397 0.000713509 DU -0.0131778 0.00754075 DUDX -31.5494 0.244731 25.1596 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 121.1723 478.1875 1681.8946 9.1472 -18.6988 -1293.7513 44.8936 0.0000 0.0000 1022.8450 0.0000 1022.8450 1022.8450 0.0000 LINE MINIMIZER BRACKET: DX 0.000819357 9.10397e-05 DU -0.0151022 0.00192435 DUDX -31.5494 -2.93663 0.244731 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 121.1727 478.1882 1681.8948 9.1472 -18.6988 -1293.7542 44.8936 0.0000 0.0000 1022.8434 0.0000 1022.8434 1022.8434 0.0000 LINE MINIMIZER BRACKET: DX 9.10397e-06 8.19357e-05 DU -0.00164443 0.00356878 DUDX -2.93663 -2.61936 0.244731 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 121.1730 478.1888 1681.8950 9.1471 -18.6986 -1293.7554 44.8936 0.0000 0.0000 1022.8435 0.0000 1022.8435 1022.8435 0.0000 LINE MINIMIZER BRACKET: DX 9.10397e-06 8.19357e-06 DU -0.00164443 7.15871e-05 DUDX -2.93663 -2.61936 -2.33415 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 121.1727 478.1882 1681.8948 9.1472 -18.6988 -1293.7542 44.8936 0.0000 0.0000 1022.8434 0.0000 1022.8434 1022.8434 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 34.0917 TO 0.0340917 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 123.5825 480.2680 1682.5714 9.5506 -18.6972 -1295.6068 44.9053 0.0000 0.0000 1026.5737 0.0000 1026.5737 1026.5737 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0156741 DU 0 3.73034 DUDX -34.0917 -34.0917 511.16 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 121.2669 478.2227 1681.9397 9.1669 -18.6987 -1293.9556 44.8915 0.0000 0.0000 1022.8335 0.0000 1022.8335 1022.8335 0.0000 LINE MINIMIZER BRACKET: DX 0.00156741 0.0141067 DU -0.00988112 3.74022 DUDX -34.0917 20.2181 511.16 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 121.2272 478.2050 1681.9220 9.1589 -18.6988 -1293.8770 44.8922 0.0000 0.0000 1022.8294 0.0000 1022.8294 1022.8294 0.0000 LINE MINIMIZER BRACKET: DX 0.000969985 0.000597425 DU -0.0139451 0.00406402 DUDX -34.0917 -0.491794 20.2181 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 121.2309 478.2065 1681.9238 9.1596 -18.6991 -1293.8857 44.8921 0.0000 0.0000 1022.8281 0.0000 1022.8281 1022.8281 0.0000 LINE MINIMIZER BRACKET: DX 5.97425e-05 0.000537683 DU -0.00129978 0.0053638 DUDX -0.491794 1.58061 20.2181 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 121.2306 478.2063 1681.9236 9.1596 -18.6990 -1293.8850 44.8921 0.0000 0.0000 1022.8281 0.0000 1022.8281 1022.8281 0.0000 LINE MINIMIZER BRACKET: DX 5.37683e-05 5.97425e-06 DU -0.00132719 2.74086e-05 DUDX -0.491794 1.37333 1.58061 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 121.2302 478.2062 1681.9234 9.1595 -18.6989 -1293.8835 44.8921 0.0000 0.0000 1022.8291 0.0000 1022.8291 1022.8291 0.0000 LINE MINIMIZER BRACKET: DX 5.37683e-06 5.97425e-06 DU -0.000943335 2.74086e-05 DUDX 1.18686 1.37333 1.58061 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 121.2306 478.2063 1681.9236 9.1596 -18.6990 -1293.8851 44.8921 0.0000 0.0000 1022.8281 0.0000 1022.8281 1022.8281 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 41.7219 TO 0.0417219 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 123.1344 479.4771 1682.6002 9.4869 -18.7030 -1295.3764 44.8920 0.0000 0.0000 1025.5110 0.0000 1025.5110 1025.5110 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0111508 DU 0 2.68292 DUDX -41.7219 -41.7219 525.628 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 121.3258 478.1948 1681.9737 9.1799 -18.6994 -1294.0511 44.8890 0.0000 0.0000 1022.8127 0.0000 1022.8127 1022.8127 0.0000 LINE MINIMIZER BRACKET: DX 0.00111508 0.0100358 DU -0.0154298 2.69835 DUDX -41.7219 14.4765 525.628 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 121.2995 478.1948 1681.9605 9.1744 -18.6991 -1294.0090 44.8897 0.0000 0.0000 1022.8108 0.0000 1022.8108 1022.8108 0.0000 LINE MINIMIZER BRACKET: DX 0.00083002 0.000285065 DU -0.0172567 0.0018269 DUDX -41.7219 0.0993463 14.4765 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 121.2921 478.1952 1681.9567 9.1729 -18.6991 -1293.9966 44.8899 0.0000 0.0000 1022.8110 0.0000 1022.8110 1022.8110 0.0000 LINE MINIMIZER BRACKET: DX 8.3002e-05 0.000285065 DU -0.00015918 0.0018269 DUDX -4.08455 0.0993463 14.4765 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 121.2988 478.1949 1681.9601 9.1743 -18.6990 -1294.0077 44.8897 0.0000 0.0000 1022.8110 0.0000 1022.8110 1022.8110 0.0000 LINE MINIMIZER BRACKET: DX 8.3002e-06 0.000285065 DU -0.000178641 0.0018269 DUDX -0.318341 0.0993463 14.4765 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 121.2994 478.1948 1681.9604 9.1744 -18.6991 -1294.0085 44.8897 0.0000 0.0000 1022.8112 0.0000 1022.8112 1022.8112 0.0000 LINE MINIMIZER BRACKET: DX 8.3002e-07 0.000285065 DU -0.00037024 0.0018269 DUDX 0.0573459 0.0993463 14.4765 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 121.2995 478.1948 1681.9605 9.1744 -18.6991 -1294.0090 44.8897 0.0000 0.0000 1022.8109 0.0000 1022.8109 1022.8109 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 40.8693 TO 0.0408693 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 123.2995 479.2420 1682.6564 9.3190 -18.7039 -1295.0373 44.8809 0.0000 0.0000 1025.6566 0.0000 1025.6566 1025.6566 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0117103 DU 0 2.84576 DUDX -40.8693 -40.8693 528.477 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 121.3763 478.1782 1682.0103 9.1738 -18.7000 -1294.1282 44.8857 0.0000 0.0000 1022.7961 0.0000 1022.7961 1022.7961 0.0000 LINE MINIMIZER BRACKET: DX 0.00117103 0.0105393 DU -0.0147669 2.86052 DUDX -40.8693 15.6182 528.477 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 121.3523 478.1801 1681.9961 9.1736 -18.6997 -1294.0939 44.8867 0.0000 0.0000 1022.7953 0.0000 1022.7953 1022.7953 0.0000 LINE MINIMIZER BRACKET: DX 0.000847078 0.000323954 DU -0.0155372 0.000770311 DUDX -40.8693 -0.0191983 15.6182 LINE MINIMIZER REDUCING GRADIENT FROM 46.3558 TO 0.0463558 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 123.2338 479.0119 1682.7314 9.1935 -18.6957 -1294.8969 44.8694 0.0000 0.0000 1025.4474 0.0000 1025.4474 1025.4474 0.0000 LINE MINIMIZER BRACKET: DX 0 0.010235 DU 0 2.65212 DUDX -46.3558 -46.3558 565.438 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 121.4263 478.1515 1682.0481 9.1601 -18.6993 -1294.1901 44.8820 0.0000 0.0000 1022.7786 0.0000 1022.7786 1022.7786 0.0000 LINE MINIMIZER BRACKET: DX 0.0010235 0.00921146 DU -0.0166949 2.66881 DUDX -46.3558 14.6027 565.438 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 121.4066 478.1560 1682.0354 9.1630 -18.6992 -1294.1685 44.8830 0.0000 0.0000 1022.7763 0.0000 1022.7763 1022.7763 0.0000 LINE MINIMIZER BRACKET: DX 0.000781767 0.000241728 DU -0.0190426 0.00234763 DUDX -46.3558 0.201086 14.6027 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 121.4005 478.1578 1682.0313 9.1640 -18.6995 -1294.1606 44.8834 0.0000 0.0000 1022.7769 0.0000 1022.7769 1022.7769 0.0000 LINE MINIMIZER BRACKET: DX 7.81767e-05 0.000241728 DU -0.000597184 0.00234763 DUDX -4.45807 0.201086 14.6027 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 121.4060 478.1562 1682.0350 9.1631 -18.6991 -1294.1675 44.8831 0.0000 0.0000 1022.7767 0.0000 1022.7767 1022.7767 0.0000 LINE MINIMIZER BRACKET: DX 7.81767e-06 0.000241728 DU -0.000435672 0.00234763 DUDX -0.266542 0.201086 14.6027 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 121.4065 478.1561 1682.0354 9.1630 -18.6991 -1294.1677 44.8830 0.0000 0.0000 1022.7771 0.0000 1022.7771 1022.7771 0.0000 LINE MINIMIZER BRACKET: DX 7.81767e-07 0.000241728 DU -0.000845041 0.00234763 DUDX 0.154522 0.201086 14.6027 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 121.4066 478.1560 1682.0354 9.1630 -18.6992 -1294.1685 44.8830 0.0000 0.0000 1022.7763 0.0000 1022.7763 1022.7763 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 41.956 TO 0.041956 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 123.3382 478.7451 1682.8456 9.1543 -18.6850 -1295.0277 44.8477 0.0000 0.0000 1025.2181 0.0000 1025.2181 1025.2181 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0111377 DU 0 2.44185 DUDX -41.956 -41.956 480.559 PRESSURE: 1960 0 0 0 0 0 0 0 0 0 GPRESSURE: 1960 0 0 0 0 0 0 0 0 0 TIMING: 1960 CPU: 7.25611, 0.0036484/step Wall: 7.25611, 0.0036484/step, 4.05378e-05 hours remaining, 113.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1960 121.4919 478.1045 1682.0986 9.1528 -18.6983 -1294.2682 44.8767 0.0000 0.0000 1022.7581 0.0000 1022.7581 1022.7581 0.0000 LINE MINIMIZER BRACKET: DX 0.00111377 0.010024 DU -0.0182259 2.46008 DUDX -41.956 10.317 480.559 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 121.4736 478.1126 1682.0860 9.1546 -18.6986 -1294.2481 44.8779 0.0000 0.0000 1022.7579 0.0000 1022.7579 1022.7579 0.0000 LINE MINIMIZER BRACKET: DX 0.000898438 0.000215336 DU -0.0183505 0.000124639 DUDX -41.956 0.20888 10.317 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 121.4662 478.1162 1682.0808 9.1554 -18.6986 -1294.2423 44.8784 0.0000 0.0000 1022.7561 0.0000 1022.7561 1022.7561 0.0000 LINE MINIMIZER BRACKET: DX 0.000808594 8.98438e-05 DU -0.0201701 0.00181955 DUDX -41.956 -4.00788 0.20888 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 121.4669 478.1159 1682.0814 9.1553 -18.6986 -1294.2398 44.8783 0.0000 0.0000 1022.7593 0.0000 1022.7593 1022.7593 0.0000 LINE MINIMIZER BRACKET: DX 0.000808594 8.98438e-06 DU -0.0201701 0.00318834 DUDX -41.956 -4.00788 -3.58686 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 121.4662 478.1162 1682.0808 9.1554 -18.6986 -1294.2423 44.8784 0.0000 0.0000 1022.7561 0.0000 1022.7561 1022.7561 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 51.0767 TO 0.0510767 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 122.8694 478.6597 1683.1066 9.2841 -18.6868 -1295.0679 44.8257 0.0000 0.0000 1024.9907 0.0000 1024.9907 1024.9907 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00997749 DU 0 2.23461 DUDX -51.0767 -51.0767 498.973 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 121.5139 478.0619 1682.1647 9.1560 -18.6972 -1294.3370 44.8704 0.0000 0.0000 1022.7327 0.0000 1022.7327 1022.7327 0.0000 LINE MINIMIZER BRACKET: DX 0.000997749 0.00897974 DU -0.0233748 2.25799 DUDX -51.0767 3.9678 498.973 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 121.5082 478.0663 1682.1561 9.1558 -18.6976 -1294.3271 44.8712 0.0000 0.0000 1022.7328 0.0000 1022.7328 1022.7328 0.0000 LINE MINIMIZER BRACKET: DX 9.97749e-05 0.00897974 DU -0.000100098 2.25799 DUDX -1.53733 3.9678 498.973 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 121.5116 478.0636 1682.1612 9.1559 -18.6975 -1294.3305 44.8707 0.0000 0.0000 1022.7352 0.0000 1022.7352 1022.7352 0.0000 LINE MINIMIZER BRACKET: DX 3.98193e-05 0.00897974 DU -0.00244181 2.25799 DUDX 1.7736 3.9678 498.973 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 121.5139 478.0619 1682.1647 9.1560 -18.6972 -1294.3370 44.8704 0.0000 0.0000 1022.7327 0.0000 1022.7327 1022.7327 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 56.936 TO 0.056936 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 289.9588 536.8423 1687.2653 15.1933 -18.8135 -1290.0018 44.9987 0.0000 0.0000 1265.4431 0.0000 1265.4431 1265.4431 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0818195 DU 0 242.71 DUDX -56.936 -56.936 5975.86 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 122.5517 478.5437 1682.3315 9.2443 -18.7087 -1294.0841 44.8633 0.0000 0.0000 1024.7417 0.0000 1024.7417 1024.7417 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00818195 DU 0 2.00894 DUDX -56.936 -56.936 548.143 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 121.4586 478.0569 1682.1779 9.1596 -18.6987 -1294.3118 44.8695 0.0000 0.0000 1022.7121 0.0000 1022.7121 1022.7121 0.0000 LINE MINIMIZER BRACKET: DX 0.000818195 0.00736376 DU -0.0206902 2.02963 DUDX -56.936 2.86254 548.143 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 121.4626 478.0569 1682.1765 9.1591 -18.6986 -1294.3137 44.8696 0.0000 0.0000 1022.7125 0.0000 1022.7125 1022.7125 0.0000 LINE MINIMIZER BRACKET: DX 8.18195e-05 0.00736376 DU -0.000488103 2.02963 DUDX -3.19816 2.86254 548.143 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 121.4592 478.0569 1682.1777 9.1595 -18.6986 -1294.3114 44.8695 0.0000 0.0000 1022.7129 0.0000 1022.7129 1022.7129 0.0000 LINE MINIMIZER BRACKET: DX 1.32651e-05 0.00736376 DU -0.000802402 2.02963 DUDX 1.87937 2.86254 548.143 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 121.4586 478.0569 1682.1779 9.1596 -18.6987 -1294.3118 44.8695 0.0000 0.0000 1022.7121 0.0000 1022.7121 1022.7121 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 43.9337 TO 0.0439337 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 169.0911 509.3816 1685.2389 12.9860 -18.7305 -1292.5744 44.9423 0.0000 0.0000 1110.3350 0.0000 1110.3350 1110.3350 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0660752 DU 0 87.623 DUDX -43.9337 -43.9337 2700.28 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 121.6599 478.3041 1682.2427 9.2507 -18.7020 -1294.2924 44.8597 0.0000 0.0000 1023.3227 0.0000 1023.3227 1023.3227 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00660752 DU 0 0.61065 DUDX -43.9337 -43.9337 229.244 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 121.4230 478.0543 1682.1840 9.1699 -18.6992 -1294.3106 44.8677 0.0000 0.0000 1022.6890 0.0000 1022.6890 1022.6890 0.0000 LINE MINIMIZER BRACKET: DX 0.00106451 0.00554302 DU -0.0230079 0.633658 DUDX -43.9337 -0.310004 229.244 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 121.4147 478.0589 1682.1882 9.1759 -18.6993 -1294.3112 44.8668 0.0000 0.0000 1022.6941 0.0000 1022.6941 1022.6941 0.0000 LINE MINIMIZER BRACKET: DX 0.00106451 0.000554302 DU -0.0230079 0.005009 DUDX -43.9337 -0.310004 22.6374 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 121.4218 478.0545 1682.1844 9.1704 -18.6992 -1294.3116 44.8676 0.0000 0.0000 1022.6881 0.0000 1022.6881 1022.6881 0.0000 LINE MINIMIZER BRACKET: DX 5.54302e-05 0.000498872 DU -0.000963287 0.00597229 DUDX -0.310004 1.98517 22.6374 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 121.4219 478.0545 1682.1844 9.1704 -18.6992 -1294.3099 44.8676 0.0000 0.0000 1022.6897 0.0000 1022.6897 1022.6897 0.0000 LINE MINIMIZER BRACKET: DX 5.54302e-06 0.000498872 DU -0.00161483 0.00597229 DUDX 1.75458 1.98517 22.6374 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 121.4218 478.0545 1682.1844 9.1704 -18.6992 -1294.3116 44.8676 0.0000 0.0000 1022.6881 0.0000 1022.6881 1022.6881 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 48.7308 TO 0.0487308 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 140.2973 492.2226 1683.3204 10.3030 -18.7016 -1291.9129 44.8447 0.0000 0.0000 1060.3734 0.0000 1060.3734 1060.3734 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0415479 DU 0 37.6853 DUDX -48.7308 -48.7308 1864.32 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 121.4100 478.1071 1682.1924 9.1902 -18.6991 -1294.1720 44.8549 0.0000 0.0000 1022.8836 0.0000 1022.8836 1022.8836 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00415479 DU 0 0.195542 DUDX -48.7308 -48.7308 142.073 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 121.3788 478.0403 1682.1837 9.1736 -18.6993 -1294.2778 44.8642 0.0000 0.0000 1022.6634 0.0000 1022.6634 1022.6634 0.0000 LINE MINIMIZER BRACKET: DX 0.00105677 0.00309802 DU -0.0246688 0.220211 DUDX -48.7308 -0.365959 142.073 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 121.3714 478.0394 1682.1840 9.1747 -18.6993 -1294.2687 44.8632 0.0000 0.0000 1022.6647 0.0000 1022.6647 1022.6647 0.0000 LINE MINIMIZER BRACKET: DX 0.00105677 0.000309802 DU -0.0246688 0.00129136 DUDX -48.7308 -0.365959 13.8763 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 121.3779 478.0401 1682.1837 9.1737 -18.6992 -1294.2760 44.8641 0.0000 0.0000 1022.6644 0.0000 1022.6644 1022.6644 0.0000 LINE MINIMIZER BRACKET: DX 0.00105677 3.09802e-05 DU -0.0246688 0.000939925 DUDX -48.7308 -0.365959 1.05997 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 121.3787 478.0403 1682.1837 9.1736 -18.6992 -1294.2766 44.8641 0.0000 0.0000 1022.6646 0.0000 1022.6646 1022.6646 0.0000 LINE MINIMIZER BRACKET: DX 0.00105677 3.09802e-06 DU -0.0246688 0.00114887 DUDX -48.7308 -0.365959 -0.222236 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 121.3788 478.0403 1682.1837 9.1736 -18.6993 -1294.2778 44.8642 0.0000 0.0000 1022.6634 0.0000 1022.6634 1022.6634 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 38.2517 TO 0.0382517 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 133.7123 486.3250 1683.1221 9.5549 -18.7154 -1289.3592 44.7630 0.0000 0.0000 1049.4026 0.0000 1049.4026 1049.4026 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0433802 DU 0 26.7392 DUDX -38.2517 -38.2517 1269.4 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 121.2627 477.9340 1682.1925 9.1212 -18.7009 -1293.8734 44.8449 0.0000 0.0000 1022.7810 0.0000 1022.7810 1022.7810 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00433802 DU 0 0.117635 DUDX -38.2517 -38.2517 92.4258 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 121.3136 477.9892 1682.1839 9.1562 -18.6994 -1294.1621 44.8583 0.0000 0.0000 1022.6396 0.0000 1022.6396 1022.6396 0.0000 LINE MINIMIZER BRACKET: DX 0.00126923 0.00306879 DU -0.023837 0.141472 DUDX -38.2517 -0.191081 92.4258 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 121.3017 477.9790 1682.1843 9.1522 -18.6997 -1294.1332 44.8569 0.0000 0.0000 1022.6413 0.0000 1022.6413 1022.6413 0.0000 LINE MINIMIZER BRACKET: DX 0.00126923 0.000306879 DU -0.023837 0.00175685 DUDX -38.2517 -0.191081 9.07068 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 121.3123 477.9881 1682.1839 9.1558 -18.6995 -1294.1586 44.8582 0.0000 0.0000 1022.6401 0.0000 1022.6401 1022.6401 0.0000 LINE MINIMIZER BRACKET: DX 0.00126923 3.06879e-05 DU -0.023837 0.000567674 DUDX -38.2517 -0.191081 0.734921 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 121.3134 477.9891 1682.1839 9.1561 -18.6995 -1294.1605 44.8583 0.0000 0.0000 1022.6409 0.0000 1022.6409 1022.6409 0.0000 LINE MINIMIZER BRACKET: DX 0.00126923 3.06879e-06 DU -0.023837 0.00132846 DUDX -38.2517 -0.191081 -0.0995022 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 121.3136 477.9892 1682.1839 9.1562 -18.6994 -1294.1621 44.8583 0.0000 0.0000 1022.6396 0.0000 1022.6396 1022.6396 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 42.3364 TO 0.0423364 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 135.1432 484.1038 1682.9550 9.7871 -18.6911 -1289.5900 44.7625 0.0000 0.0000 1048.4705 0.0000 1048.4705 1048.4705 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0361689 DU 0 25.8309 DUDX -42.3364 -42.3364 1470 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 121.3159 477.7865 1682.1812 9.1299 -18.6988 -1293.7931 44.8390 0.0000 0.0000 1022.7605 0.0000 1022.7605 1022.7605 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00361689 DU 0 0.120928 DUDX -42.3364 -42.3364 108.569 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 121.2832 477.9152 1682.1811 9.1468 -18.6992 -1294.0602 44.8527 0.0000 0.0000 1022.6197 0.0000 1022.6197 1022.6197 0.0000 LINE MINIMIZER BRACKET: DX 0.00101046 0.00260643 DU -0.0198641 0.140792 DUDX -42.3364 -0.317572 108.569 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: 7.40232, 0.0036552/step Wall: 7.40232, 0.0036552/step, 0 hours remaining, 113.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 121.2832 477.9152 1682.1811 9.1468 -18.6992 -1294.0602 44.8527 0.0000 0.0000 1022.6197 0.0000 1022.6197 1022.6197 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE Minimization.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.011 seconds, 113.648 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.009 seconds, 113.648 MB of memory in use WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 2000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 2000 CLOSING COORDINATE DCD FILE Minimization.dcd The last position output (seq=-2) takes 0.028 seconds, 113.762 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 2000 The last velocity output (seq=-2) takes 0.016 seconds, 113.762 MB of memory in use ==================================================== WallClock: 10.909755 CPUTime: 10.909755 Memory: 113.761719 MB [Partition 0][Node 0] End of program