Charm++> Running on Gemini (GNI) with 20 processes Charm++> static SMSG Charm++> SMSG memory: 98.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> only comm thread send/recv messages Charm++> Cray TLB page size: 8192K Charm++> Running in SMP mode: numNodes 20, 7 worker threads per process Charm++> The comm. thread both sends and receives messages Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.7.1-rc1-0-gbdf6a1b-namd-charm-6.7.1-build-2016-Apr-16-49226 CharmLB> Load balancer assumes all CPUs are same. Charm++> cpu affinity enabled. Charm++> cpuaffinity PE-core map : 2-14:2 Charm++> set comm 0 on node 0 to core #0 Charm++> Running on 20 unique compute nodes (16-way SMP). Info: Built with CUDA version 7050 Did not find +devices i,j,k,... argument, using all Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 0 physical rank 0 will use CUDA device of pe 4 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 6 physical rank 6 will use CUDA device of pe 4 Pe 2 physical rank 2 will use CUDA device of pe 4 Pe 5 physical rank 5 will use CUDA device of pe 4 Pe 4 physical rank 4 binding to CUDA device 0 on physical node 0: 'Tesla K20X' Mem: 5759MB Rev: 3.5 Pe 13 physical rank 6 will use CUDA device of pe 7 Info: NAMD 2.11 for CRAY-XE-ugni-smp-BlueWaters-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 60701 for gemini_gni-crayxe-persistent-smp Info: Built Tue Sep 13 16:23:43 CDT 2016 by jphillip on h2ologin1 Info: Running on 140 processors, 20 nodes, 20 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0292846 s Pe 12 physical rank 5 will use CUDA device of pe 7 Pe 8 physical rank 1 will use CUDA device of pe 7 Pe 10 physical rank 3 will use CUDA device of pe 7 Pe 11 physical rank 4 will use CUDA device of pe 7 Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 7 physical rank 0 binding to CUDA device 0 on physical node 1: 'Tesla K20X' Mem: 5759MB Rev: 3.5 CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.2461 MB of memory in use based on /proc/self/stat Info: Configuration file is Minimization.conf Info: Working in the current directory /mnt/c/scratch/sciteam/trudack/md/qwikMD/1qhj_water_new/run TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: ionConcentration (GBIS) Warning: alphaCutoff (GBIS) Info: EXTENDED SYSTEM FILE Minimization.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 70.417 0 0 Info: PERIODIC CELL BASIS 2 0 82.877 0 Info: PERIODIC CELL BASIS 3 0 0 103.01 Info: PERIODIC CELL CENTER -0.83533 -0.207739 0.708041 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. 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: PME BACKGROUND SCALING 1 Info: REMOVING LOAD FROM NODE 0 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 0 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 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: DCD FILE WILL CONTAIN UNIT CELL DATA 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 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0.495 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.995 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: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 100 FS Info: PISTON TEMPERATURE IS 273 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 72 84 108 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from system Info: Attempting to read FFTW data from FFTW_NAMD_2.11_CRAY-XE-ugni-smp-BlueWaters-CUDA_FFTW3.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.11_CRAY-XE-ugni-smp-BlueWaters-CUDA_FFTW3.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 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 1474591155 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB 1qhj_water_QwikMD.pdb Info: STRUCTURE FILE 1qhj_water_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: 1.36584 Info: Reading pdb file 1qhj_water_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.19423 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 56678 ATOMS Info: 38979 BONDS Info: 24331 ANGLES Info: 9759 DIHEDRALS Info: 523 IMPROPERS Info: 225 CROSSTERMS Info: 0 EXCLUSIONS Info: 913 CONSTRAINTS Info: 54791 RIGID BONDS Info: 115243 DEGREES OF FREEDOM Info: 19534 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 19534 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 346105 amu Info: TOTAL CHARGE = 2.03773e-06 e Info: MASS DENSITY = 0.95604 g/cm^3 Info: ATOM DENSITY = 0.0942809 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 4.66363 s, 166.516 MB of memory in use Info: Startup phase 0 took 0.000339685 s, 166.656 MB of memory in use Info: ADDED 72885 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0939302 s, 177.398 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556 Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000324844 AT 11.9556 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946 Info: Updated CUDA LJ table with 357 x 357 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.0099753 s, 182.949 MB of memory in use Info: Startup phase 3 took 0.000238244 s, 183.102 MB of memory in use Info: Startup phase 4 took 0.00152649 s, 185.809 MB of memory in use Info: Startup phase 5 took 0.000225371 s, 186.02 MB of memory in use Info: REDUCING NUMBER OF PATCHES TO IMPROVE LOAD BALANCE Info: PATCH GRID IS 7 (PERIODIC) BY 4 (PERIODIC) BY 5 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (66) HAS 451 ATOMS Info: TORUS A SIZE 24 USING 7 Info: TORUS B SIZE 24 USING 0 1 Info: TORUS C SIZE 24 USING 11 12 13 14 15 Info: TORUS MINIMAL MESH SIZE IS 1 BY 2 BY 5 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.0360055 s, 195.914 MB of memory in use Info: PME using 36 and 42 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 3 10 12 17 19 24 26 31 38 40 ... Info: PME TRANS LOCATIONS: 1 5 8 13 15 20 22 27 29 33 ... Info: PME USING 20 GRID NODES AND 20 TRANS NODES Info: Startup phase 7 took 0.543009 s, 196.188 MB of memory in use Info: Startup phase 8 took 0.00277462 s, 193.891 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0363445 s, 193.891 MB of memory in use Info: CREATING 5314 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 309 unique exclusion lists needing 1048 bytes Pe 3 hosts 0 local and 6 remote patches for pe 4 Pe 2 hosts 0 local and 4 remote patches for pe 4 Pe 5 hosts 0 local and 7 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 6 hosts 0 local and 6 remote patches for pe 4 Pe 1 hosts 0 local and 6 remote patches for pe 4 Pe 4 hosts 0 local and 7 remote patches for pe 4 Pe 11 hosts 0 local and 6 remote patches for pe 7 Pe 13 hosts 0 local and 6 remote patches for pe 7 Pe 9 hosts 0 local and 6 remote patches for pe 7 Pe 12 hosts 0 local and 6 remote patches for pe 7 Pe 8 hosts 0 local and 5 remote patches for pe 7 Pe 10 hosts 0 local and 4 remote patches for pe 7 Pe 7 hosts 0 local and 6 remote patches for pe 7 Info: Startup phase 10 took 0.0324991 s, 197.156 MB of memory in use Info: Building spanning tree ... send: 1 recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 Info: Startup phase 11 took 0.000387511 s, 197.289 MB of memory in use Info: Startup phase 12 took 0.000106545 s, 197.289 MB of memory in use Info: Finished startup at 5.42099 s, 197.293 MB of memory in use TCL: Minimizing for 2000 steps Pe 4 has 0 local and 40 remote patches and 0 local and 138 remote computes. Pe 7 has 0 local and 39 remote patches and 0 local and 161 remote computes. PRESSURE: 0 712230 -30687.8 -573223 -30685 558256 -12206.9 -573224 -12212.2 972076 GPRESSURE: 0 716890 -57918.4 -598269 -29208.4 538169 -53373.2 -604521 28755.5 967284 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 PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 336.1442 640.2633 1739.9538 9.7087 -174297.0015 1859055.2856 0.0000 0.0000 0.0000 1687484.3541 0.0000 1687484.3541 1687484.3541 0.0000 747520.8247 740780.6483 601161.1795 747520.8247 740780.6483 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 122 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 152933 -107937 -92261.7 -107936 776476 74323.4 -92261.4 74321.1 173200 GPRESSURE: 1 130607 -115025 -88297.3 -108152 758835 24875.8 -98380.3 82574.7 139532 ENERGY: 1 336.9456 641.2742 1740.0255 9.7087 -174422.8026 804063.8688 0.0000 0.0000 0.0000 632369.0202 0.0000 632369.0202 632369.0202 0.0000 367536.2300 342991.4161 601161.1795 367536.2300 342991.4161 MINIMIZER SLOWLY MOVING 58 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 54614.3 -16571.2 -13882.7 -16571.3 144319 12245.8 -13882.7 12245.7 50583.9 GPRESSURE: 2 29482.7 -19529.1 -12874.6 -19109.8 117121 6013.61 -18086.3 16023.9 17730.3 ENERGY: 2 336.9584 642.3678 1740.0752 9.7087 -174500.7191 159183.0681 0.0000 0.0000 0.0000 -12588.5408 0.0000 -12588.5408 -12588.5408 0.0000 83172.4122 54777.8847 601161.1795 83172.4122 54777.8847 MINIMIZER SLOWLY MOVING 27 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 38794 -2832.93 -2428.14 -2832.91 47011.7 2995.05 -2428.13 2995.03 32513.7 GPRESSURE: 3 13352.3 -5203.34 -1086.73 -5967.74 18716.5 2207.3 -6942.95 6566.23 -673.697 ENERGY: 3 336.9777 644.3648 1740.1531 9.7087 -174529.7475 64027.1888 0.0000 0.0000 0.0000 -107771.3544 0.0000 -107771.3544 -107771.3544 0.0000 39439.8173 10465.0222 601161.1795 39439.8173 10465.0222 MINIMIZER SLOWLY MOVING 13 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 35258.1 -120.367 594.99 -120.355 32657.1 1395.17 595.013 1395.18 28398.6 GPRESSURE: 4 7194.04 -676.201 1627.75 -1622.93 2935.18 1404.28 -1753.07 3710.29 -4262.29 ENERGY: 4 337.0020 647.3672 1740.2592 9.7087 -174536.6061 47841.4117 0.0000 0.0000 0.0000 -123960.8573 0.0000 -123960.8573 -123960.8573 0.0000 32104.6132 1955.6425 601161.1795 32104.6132 1955.6425 MINIMIZER SLOWLY MOVING 6 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 34245.2 735.607 1577.18 735.625 29740.2 702.866 1577.2 702.88 27387.7 GPRESSURE: 5 4525.41 1209.9 2127.24 374.358 -754.442 1135.88 896.917 2033.3 -4775.08 ENERGY: 5 337.0308 651.3827 1740.3869 9.7087 -174545.7018 44298.6281 0.0000 0.0000 0.0000 -127508.5646 0.0000 -127508.5646 -127508.5646 0.0000 30457.6657 -334.7036 601161.1795 30457.6657 -334.7036 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 34068.3 942.507 1733.77 942.524 29082.7 532.302 1733.8 532.317 27216.6 GPRESSURE: 6 3970.16 1660.78 2093.4 841.759 -1606.94 1124.82 1515.46 1584.64 -4736.83 ENERGY: 6 337.0660 656.1701 1740.5156 9.7087 -174549.1081 43580.1559 0.0000 0.0000 0.0000 -128225.4917 0.0000 -128225.4917 -128225.4917 0.0000 30122.5514 -791.2026 601161.1795 30122.5514 -791.2026 MINIMIZER SLOWLY MOVING 1 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 34029.1 966.661 1742.59 966.677 29069.3 527.664 1742.62 527.68 27205 GPRESSURE: 7 3882.32 1721.6 2090.54 889.026 -1642.32 1126.53 1551.97 1558.98 -4727.46 ENERGY: 7 337.1055 656.7862 1740.5502 9.7087 -174549.0992 43534.0841 0.0000 0.0000 0.0000 -128270.8645 0.0000 -128270.8645 -128270.8645 0.0000 30101.1342 -829.1539 601161.1795 30101.1342 -829.1539 MINIMIZER SLOWLY MOVING 1 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 33990.7 991.744 1750.9 991.76 29054.3 522.872 1750.92 522.888 27194.1 GPRESSURE: 8 3764.89 1794.85 2091.93 965.319 -1691.15 1124.97 1595.72 1530.72 -4719.87 ENERGY: 8 337.1490 657.5935 1740.5918 9.7087 -174549.0839 43487.9367 0.0000 0.0000 0.0000 -128316.1041 0.0000 -128316.1041 -128316.1041 0.0000 30079.6660 -882.0446 601161.1795 30079.6660 -882.0446 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.47631e+08 TO 447631 PRESSURE: 9 28239 676.901 1109.61 676.924 25048.8 117.589 1109.63 117.724 23733.9 GPRESSURE: 9 12804.9 1038.8 1705.89 471.946 9658.98 184.212 1294.02 550.814 7456.05 ENERGY: 9 306.6622 647.9067 1738.3671 8.8989 -174575.1349 34120.2507 0.0041 0.0000 0.0000 -137753.0453 0.0000 -137753.0453 -137753.0453 0.0000 25673.8911 9973.3030 601161.1795 25673.8911 9973.3030 PRESSURE: 10 24984.2 554.042 764.722 554.069 22730 -78.6942 764.747 -78.439 21722.7 GPRESSURE: 10 9381.29 865.894 1144.61 400.252 7234.15 -94.3182 808.603 261.972 5450.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 279.5069 641.0052 1736.2454 8.2343 -174619.8027 28771.2602 0.0165 0.0000 0.0000 -143183.5342 0.0000 -143183.5342 -143183.5342 0.0000 23145.6213 7355.3454 601161.1795 23145.6213 7355.3454 PRESSURE: 11 22999.9 492.051 565.294 492.083 21275.6 -178.979 565.317 -178.603 20469.8 GPRESSURE: 11 7342.85 786.035 833.09 361.574 5723.67 -231.207 548.591 124.586 4226.75 ENERGY: 11 255.6672 636.8099 1734.2314 7.7155 -174684.1089 25480.7249 0.0370 0.0000 0.0000 -146568.9229 0.0000 -146568.9229 -146568.9229 0.0000 21581.7713 5764.4242 601161.1795 21581.7713 5764.4242 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.27472e+07 TO 22747.2 PRESSURE: 12 20657.9 420.46 426.067 420.44 19417.7 -196.316 426.141 -195.264 18933.8 GPRESSURE: 12 5006.03 691.948 596.93 270.603 3792.43 -272.42 354.475 69.3013 2765.98 ENERGY: 12 173.2962 614.5943 1724.8709 7.1348 -175440.5075 21570.3902 0.2289 0.0000 0.0000 -151349.9921 0.0000 -151349.9921 -151349.9921 0.0000 19669.7985 3854.8121 601161.1795 19669.7985 3854.8121 PRESSURE: 13 19239 353.53 341.12 353.459 18303.7 -208.598 341.243 -206.869 18021.1 GPRESSURE: 13 3567.47 616.181 457.039 199.027 2603.4 -293.165 243.128 33.7897 1865.72 ENERGY: 13 144.5814 620.4519 1717.2173 9.9402 -176166.3987 19287.9043 0.5853 0.0000 0.0000 -154385.7183 0.0000 -154385.7183 -154385.7183 0.0000 18521.2803 2678.8642 601161.1795 18521.2803 2678.8642 PRESSURE: 14 18342 294.377 287.237 294.257 17609.1 -217.728 287.412 -215.323 17456.6 GPRESSURE: 14 2639.06 554.295 370.844 140.162 1839.26 -303.681 176.81 9.87664 1285.39 ENERGY: 14 172.1890 652.6633 1711.3108 16.0483 -176863.2414 17921.2117 1.1062 0.0000 0.0000 -156388.7121 0.0000 -156388.7121 -156388.7121 0.0000 17802.5501 1921.2384 601161.1795 17802.5501 1921.2384 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.32184e+06 TO 4321.84 PRESSURE: 15 18005.6 272.718 274.688 272.097 17311.3 -213.316 275.213 -209.998 17103.3 GPRESSURE: 15 2264.31 537.844 350.474 119.709 1485.31 -293.75 170.885 11.3166 835.768 ENERGY: 15 127.3054 598.3192 1712.5985 15.4877 -177831.3111 17303.7143 0.8087 0.0000 0.0000 -158073.0774 0.0000 -158073.0774 -158073.0774 0.0000 17473.4144 1528.4629 601161.1795 17473.4144 1528.4629 PRESSURE: 16 17700.7 254.173 265.365 253.054 17038.7 -208.034 266.241 -203.801 16774 GPRESSURE: 16 1921.51 524.233 333.369 102.21 1158.83 -282.537 168.731 13.8409 409.5 ENERGY: 16 181.9615 572.1786 1714.8561 15.9510 -178764.7226 16761.5498 0.7250 0.0000 0.0000 -159517.5006 0.0000 -159517.5006 -159517.5006 0.0000 17171.1404 1163.2807 601161.1795 17171.1404 1163.2807 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.39069e+06 TO 3390.69 PRESSURE: 17 17204.6 196.86 213.835 195.628 16583.8 -216.076 214.483 -210.732 16645.1 GPRESSURE: 17 1316.95 449.887 270.44 45.9794 573.44 -292.768 118.972 7.18902 244.732 ENERGY: 17 163.4221 605.8432 1704.0157 21.4671 -180163.2955 16097.8044 1.4021 0.0000 0.0000 -161569.3409 0.0000 -161569.3409 -161569.3409 0.0000 16811.1753 711.7082 601161.1795 16811.1753 711.7082 PRESSURE: 18 16729.9 141.115 169.557 139.771 16128.2 -217.065 169.98 -210.613 16532 GPRESSURE: 18 732.999 377.481 212.415 -7.70754 -7.07784 -299.396 74.0688 4.64957 86.5244 ENERGY: 18 483.0110 722.7843 1694.5688 29.0987 -181491.0330 15523.6187 2.5978 0.0000 0.0000 -163035.3537 0.0000 -163035.3537 -163035.3537 0.0000 16463.3798 270.8152 601161.1795 16463.3798 270.8152 PRESSURE: 19 16271.7 86.2265 132.91 84.7669 15668.2 -211.342 133.108 -203.787 16430.6 GPRESSURE: 19 166.617 306.516 159.785 -59.5426 -585.406 -301.242 34.5354 7.34145 -69.9924 ENERGY: 19 1142.7568 923.9486 1686.5963 38.8972 -182743.7422 15029.4614 4.3121 0.0000 0.0000 -163917.7698 0.0000 -163917.7698 -163917.7698 0.0000 16123.4944 -162.9270 601161.1795 16123.4944 -162.9270 LDB: ============= START OF LOAD BALANCING ============== 5.55768 LDB: ============== END OF LOAD BALANCING =============== 5.55789 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.55993 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 9.14732e+06 TO 9147.32 PRESSURE: 20 16330.7 120.373 147.101 118.657 15777.4 -207.978 147.531 -200.282 16221.5 GPRESSURE: 20 234.631 352.64 168.728 -17.1101 -474.126 -281.214 47.7389 13.7112 -328.089 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 537.4773 772.5372 1691.2269 34.7028 -182915.6460 14988.2492 3.2863 0.0000 0.0000 -164888.1663 0.0000 -164888.1663 -164888.1663 0.0000 16109.8670 -189.1946 601161.1795 16109.8670 -189.1946 PRESSURE: 21 16372.3 150.44 165.096 148.471 15851.3 -198.482 165.757 -190.65 15993.2 GPRESSURE: 21 284.933 392.714 188.294 17.7432 -392.033 -261.84 73.4271 23.292 -612.125 ENERGY: 21 201.3522 668.9405 1696.3864 31.0551 -183086.4959 14949.5221 2.5469 0.0000 0.0000 -165536.6928 0.0000 -165536.6928 -165536.6928 0.0000 16072.2530 -239.7414 601161.1795 16072.2530 -239.7414 PRESSURE: 22 16396.6 176.247 186.726 174.022 15889.2 -182.875 187.619 -174.907 15745.7 GPRESSURE: 22 316.47 428.379 211.183 48.2729 -347.068 -237.172 102.465 38.3011 -920.193 ENERGY: 22 138.2636 608.3208 1702.0603 27.9379 -183256.3090 14913.2904 2.0937 0.0000 0.0000 -165864.3423 0.0000 -165864.3423 -165864.3423 0.0000 16010.5109 -316.9302 601161.1795 16010.5109 -316.9302 PRESSURE: 23 16403.7 197.566 211.723 195.083 15890.6 -161.384 212.851 -153.281 15479.7 GPRESSURE: 23 329.222 459.393 237.105 74.285 -339.622 -207.393 134.52 58.4564 -1251.91 ENERGY: 23 348.6542 588.9974 1708.2284 25.3463 -183424.9588 14879.6116 1.9269 0.0000 0.0000 -165872.1939 0.0000 -165872.1939 -165872.1939 0.0000 15924.6692 -420.7714 601161.1795 15924.6692 -420.7714 PRESSURE: 24 16393.5 214.214 239.827 211.474 15855.6 -134.502 241.188 -126.262 15195.5 GPRESSURE: 24 323.13 485.557 265.835 95.6219 -369.721 -172.937 169.305 83.2245 -1606.75 ENERGY: 24 829.2227 612.4425 1714.8768 23.2862 -183592.4915 14848.5481 2.0463 0.0000 0.0000 -165562.0689 0.0000 -165562.0689 -165562.0689 0.0000 15814.8803 -551.1139 601161.1795 15814.8803 -551.1139 LINE MINIMIZER BRACKET: DX 0.000125198 0.000125198 DU -7.85166 310.125 DUDX -1.3535e+06 1.19266e+06 3.72186e+06 PRESSURE: 25 16402.5 188.017 199.443 185.656 15894.5 -172.301 200.459 -164.261 15608.4 GPRESSURE: 25 325.515 445.258 224.426 62.5117 -338.463 -222.155 118.932 48.2691 -1091.4 ENERGY: 25 214.7254 593.0187 1705.2378 26.5118 -183344.9416 14895.2968 1.9704 0.0000 0.0000 -165908.1807 0.0000 -165908.1807 -165908.1807 0.0000 15968.4529 -368.1162 601161.1795 15968.4529 -368.1162 LINE MINIMIZER BRACKET: DX 6.5726e-05 5.94715e-05 DU -43.8384 35.9868 DUDX -1.3535e+06 -15026.8 1.19266e+06 PRESSURE: 26 16402.8 189.014 200.634 186.641 15894.5 -171.272 201.66 -163.225 15595.7 GPRESSURE: 26 326.09 446.717 225.665 63.7336 -338.197 -220.732 120.453 49.2329 -1107.22 ENERGY: 26 225.3566 592.1936 1705.5319 26.3899 -183352.9456 14893.7014 1.9632 0.0000 0.0000 -165907.8091 0.0000 -165907.8091 -165907.8091 0.0000 15964.3219 -373.1090 601161.1795 15964.3219 -373.1090 LINE MINIMIZER BRACKET: DX 6.5726e-05 5.94715e-06 DU -43.8384 0.371656 DUDX -1.3535e+06 -15026.8 105897 PRESSURE: 27 16402.6 188.114 199.557 185.752 15894.5 -172.203 200.575 -164.165 15607.1 GPRESSURE: 27 325.58 445.403 224.546 62.6328 -338.437 -222.018 119.078 48.3587 -1092.99 ENERGY: 27 215.7609 592.9320 1705.2671 26.4995 -183345.7526 14895.1384 1.9697 0.0000 0.0000 -165908.1850 0.0000 -165908.1850 -165908.1850 0.0000 15968.0406 -368.6142 601161.1795 15968.0406 -368.6142 LINE MINIMIZER BRACKET: DX 5.94715e-07 5.35244e-06 DU -0.00426417 0.37592 DUDX -15026.8 -2933.44 105897 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.53555e+06 TO 2535.55 PRESSURE: 28 16326.8 161.301 177.323 158.926 15806.7 -189.049 178.155 -180.8 15754.1 GPRESSURE: 28 218.392 413.637 196.85 32.6866 -463.873 -245.082 99.1131 33.4081 -933.746 ENERGY: 28 125.4401 584.7889 1702.6231 26.1972 -183732.6835 14774.7581 2.0248 0.0000 0.0000 -166516.8513 0.0000 -166516.8513 -166516.8513 0.0000 15962.5323 -393.0758 601161.1795 15962.5323 -393.0758 PRESSURE: 29 16248.1 128.366 156.885 125.981 15697.1 -202.37 157.533 -193.914 15891.1 GPRESSURE: 29 108.265 375.682 170.254 -3.4239 -610.417 -265.129 80.2207 21.6089 -785.835 ENERGY: 29 188.1253 595.7395 1700.1274 25.9853 -184113.7025 14658.3264 2.1681 0.0000 0.0000 -166943.2303 0.0000 -166943.2303 -166943.2303 0.0000 15945.4556 -429.3292 601161.1795 15945.4556 -429.3292 PRESSURE: 30 16166.4 89.475 138.212 87.0772 15566.3 -212.168 138.677 -203.505 16018.1 GPRESSURE: 30 -4.81204 331.603 144.798 -45.5294 -777.657 -282.12 62.3513 12.9135 -649.186 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 399.2913 629.9416 1697.7909 25.8577 -184488.9275 14545.7648 2.3995 0.0000 0.0000 -167187.8817 0.0000 -167187.8817 -167187.8817 0.0000 15916.9456 -477.2184 601161.1795 15916.9456 -477.2184 PRESSURE: 31 16081.6 44.7418 121.201 42.3331 15414.6 -218.477 121.479 -209.607 16135.1 GPRESSURE: 31 -121.242 281.035 120.431 -93.5103 -965.235 -296.102 45.0462 6.83341 -523.779 ENERGY: 31 752.5015 693.4494 1695.6616 25.8111 -184859.3704 14437.0232 2.7190 0.0000 0.0000 -167252.2047 0.0000 -167252.2047 -167252.2047 0.0000 15877.1159 -536.7521 601161.1795 15877.1159 -536.7521 PRESSURE: 32 15993.6 -5.70196 106.092 -8.12175 15242.3 -221.221 106.187 -212.143 16242.6 GPRESSURE: 32 -240.899 224.121 97.5188 -147.257 -1173.06 -307.048 28.3631 3.39115 -409.416 ENERGY: 32 1239.7673 793.5398 1694.1598 25.8446 -185225.2123 14332.0479 3.1266 0.0000 0.0000 -167136.7264 0.0000 -167136.7264 -167136.7264 0.0000 15826.1921 -607.7922 601161.1795 15826.1921 -607.7922 LINE MINIMIZER BRACKET: DX 0.000276588 0.000276588 DU -64.323 115.478 DUDX -571367 84505.6 739912 PRESSURE: 33 16093.1 51.0342 123.388 48.6271 15436 -217.843 123.691 -209.001 16120.1 GPRESSURE: 33 -105.475 288.2 123.638 -86.78 -939.057 -294.412 47.3816 7.54735 -539.817 ENERGY: 33 697.4971 683.0212 1695.9285 25.8126 -184810.0802 14451.3008 2.6713 0.0000 0.0000 -167253.8486 0.0000 -167253.8486 -167253.8486 0.0000 15883.0856 -528.1161 601161.1795 15883.0856 -528.1161 LINE MINIMIZER BRACKET: DX 0.000239729 3.68589e-05 DU -65.9669 1.64391 DUDX -571367 -2879.43 84505.6 PRESSURE: 34 16092 50.4144 123.164 48.0086 15433.9 -217.917 123.465 -209.071 16121.7 GPRESSURE: 34 -107.049 287.496 123.309 -87.4444 -941.646 -294.588 47.1442 7.46164 -538.188 ENERGY: 34 702.8891 684.0339 1695.9016 25.8124 -184814.9660 14449.8720 2.6760 0.0000 0.0000 -167253.7810 0.0000 -167253.7810 -167253.7810 0.0000 15882.5068 -528.9611 601161.1795 15882.5068 -528.9611 LINE MINIMIZER BRACKET: DX 0.000239729 3.68589e-06 DU -65.9669 0.0676527 DUDX -571367 -2879.43 5857.73 PRESSURE: 35 16093 50.9756 123.368 48.5681 15435.8 -217.853 123.67 -209.011 16120.3 GPRESSURE: 35 -105.632 288.132 123.605 -86.8464 -939.32 -294.431 47.3607 7.53241 -539.65 ENERGY: 35 698.0352 683.1222 1695.9258 25.8126 -184810.5566 14451.1550 2.6718 0.0000 0.0000 -167253.8340 0.0000 -167253.8340 -167253.8340 0.0000 15883.0279 -528.2003 601161.1795 15883.0279 -528.2003 LINE MINIMIZER BRACKET: DX 0.000239729 3.68589e-07 DU -65.9669 0.0146499 DUDX -571367 -2879.43 -2005.92 PRESSURE: 36 16093.1 51.034 123.389 48.6272 15436 -217.843 123.692 -209.001 16120.1 GPRESSURE: 36 -105.474 288.2 123.638 -86.7799 -939.057 -294.412 47.3818 7.54721 -539.817 ENERGY: 36 697.4971 683.0212 1695.9285 25.8126 -184810.0800 14451.3008 2.6713 0.0000 0.0000 -167253.8484 0.0000 -167253.8484 -167253.8484 0.0000 15883.0857 -528.1160 601161.1795 15883.0857 -528.1160 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5.67588e+06 TO 5675.88 PRESSURE: 37 16075.6 90.6567 136.253 88.1323 15495.2 -207.908 136.602 -198.962 15912 GPRESSURE: 37 -127.071 330.677 139.272 -40.6097 -881.573 -274.296 62.9387 16.0335 -790.258 ENERGY: 37 356.1058 624.6595 1697.4107 26.0533 -184951.7848 14422.4632 2.4850 0.0000 0.0000 -167822.6072 0.0000 -167822.6072 -167822.6072 0.0000 15827.5929 -599.6342 601161.1795 15827.5929 -599.6342 PRESSURE: 38 16053.6 124.019 151.022 121.378 15528.9 -193.501 151.416 -184.455 15692.8 GPRESSURE: 38 -153.376 366.795 156.366 -0.876593 -849.66 -250.346 79.9835 28.6471 -1052.75 ENERGY: 38 167.6353 593.6748 1699.0233 26.3277 -185092.6481 14394.5414 2.3804 0.0000 0.0000 -168209.0652 0.0000 -168209.0652 -168209.0652 0.0000 15758.4313 -685.2613 601161.1795 15758.4313 -685.2613 PRESSURE: 39 16027.2 150.954 167.617 148.196 15536.5 -174.647 168.057 -165.498 15462.4 GPRESSURE: 39 -184.45 396.387 174.808 32.2854 -843.817 -222.508 98.4038 45.3304 -1327.49 ENERGY: 39 138.7296 583.7513 1700.7313 26.6301 -185232.7022 14367.5719 2.3574 0.0000 0.0000 -168412.9306 0.0000 -168412.9306 -168412.9306 0.0000 15675.3611 -785.2515 601161.1795 15675.3611 -785.2515 PRESSURE: 40 15996.2 171.209 186.001 168.335 15517.6 -151.525 186.486 -142.273 15221 GPRESSURE: 40 -219.744 420.727 196.9 58.4398 -865.724 -192.354 119.888 65.3522 -1611.94 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40 CPU: 0.26677, 0.00535574/step Wall: 0.266769, 0.00535574/step, 0.0029159 hours remaining, 209.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 273.4718 590.9857 1702.5244 26.9549 -185371.8874 14341.5510 2.4161 0.0000 0.0000 -168433.9834 0.0000 -168433.9834 -168433.9834 0.0000 15578.2351 -899.1373 601161.1795 15578.2351 -899.1373 PRESSURE: 41 15960.5 184.606 206.11 181.613 15472 -124.556 206.642 -115.203 14968.7 GPRESSURE: 41 -260.745 436.559 217.803 77.8539 -913.078 -157.38 140.808 89.2504 -1910.99 ENERGY: 41 573.1266 613.8888 1704.3977 27.2971 -185510.2049 14316.5713 2.5565 0.0000 0.0000 -168272.3668 0.0000 -168272.3668 -168272.3668 0.0000 15467.0561 -1028.2705 601161.1795 15467.0561 -1028.2705 LINE MINIMIZER BRACKET: DX 0.00011874 0.00011874 DU -21.0528 161.617 DUDX -952177 587152 2.1229e+06 PRESSURE: 42 16008.6 164.229 178.735 161.4 15528 -160.881 179.203 -151.666 15315 GPRESSURE: 42 -205.338 412.779 189.187 49.1252 -854.607 -204.907 112.17 57.0493 -1500.29 ENERGY: 42 202.2221 586.3284 1701.8261 26.8279 -185318.5068 14351.4240 2.3839 0.0000 0.0000 -168447.4944 0.0000 -168447.4944 -168447.4944 0.0000 15617.2049 -853.4124 601161.1795 15617.2049 -853.4124 LINE MINIMIZER BRACKET: DX 7.314e-05 4.56003e-05 DU -34.5638 13.511 DUDX -952177 -3812.05 587152 LINE MINIMIZER REDUCING GRADIENT FROM 2.03104e+06 TO 2031.04 PRESSURE: 43 15894.7 158.911 175.962 155.914 15423.8 -159.553 176.236 -150.012 15194.7 GPRESSURE: 43 -360.274 403.658 180.983 45.3553 -1002.22 -207.506 114.289 56.7345 -1659.8 ENERGY: 43 197.4414 593.1287 1701.3849 26.9992 -185916.3623 14203.3725 2.5349 0.0000 0.0000 -169191.5007 0.0000 -169191.5007 -169191.5007 0.0000 15504.3881 -1007.4298 601161.1795 15504.3881 -1007.4298 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.8918e+06 TO 1891.8 PRESSURE: 44 15828.7 131.626 154.404 128.612 15343.8 -174.36 154.443 -164.642 15352.2 GPRESSURE: 44 -458.562 369.918 151.458 14.2477 -1117.46 -232.091 91.9034 42.1628 -1495.28 ENERGY: 44 129.5544 601.7968 1698.9756 26.8369 -186295.8576 14102.8543 2.6280 0.0000 0.0000 -169733.2116 0.0000 -169733.2116 -169733.2116 0.0000 15508.2171 -1023.7674 601161.1795 15508.2171 -1023.7674 PRESSURE: 45 15759.6 98.2865 134.56 95.2553 15241.1 -186.153 134.363 -176.259 15499.9 GPRESSURE: 45 -560.158 330.467 121.516 -22.5018 -1253.8 -253.656 69.0485 30.9111 -1346.71 ENERGY: 45 214.4545 633.9034 1696.6972 26.7184 -186669.5868 14005.8118 2.8100 0.0000 0.0000 -170089.1914 0.0000 -170089.1914 -170089.1914 0.0000 15500.2144 -1053.5571 601161.1795 15500.2144 -1053.5571 PRESSURE: 46 15687.5 59.0282 116.491 55.9777 15116.1 -195.021 116.058 -184.951 15638 GPRESSURE: 46 -664.811 285.663 91.639 -64.4828 -1411.06 -271.302 46.179 24.016 -1213.9 ENERGY: 46 447.4530 693.8619 1694.5610 26.6509 -187037.7399 13912.2569 3.0809 0.0000 0.0000 -170259.8753 0.0000 -170259.8753 -170259.8753 0.0000 15480.5421 -1096.5898 601161.1795 15480.5421 -1096.5898 PRESSURE: 47 15612.4 13.9913 100.226 10.9237 14969.3 -201.172 99.5585 -190.923 15766.8 GPRESSURE: 47 -772.273 236.045 62.2706 -111.377 -1588.94 -284.482 23.7408 22.0505 -1096.09 ENERGY: 47 822.0366 787.8019 1692.6046 26.6422 -187399.8233 13822.2380 3.4407 0.0000 0.0000 -170245.0591 0.0000 -170245.0591 -170245.0591 0.0000 15449.5229 -1152.4333 601161.1795 15449.5229 -1152.4333 LINE MINIMIZER BRACKET: DX 0.000335939 0.000335939 DU -170.684 14.8162 DUDX -785215 -235390 309864 PRESSURE: 48 15656.3 40.7584 109.401 37.7009 15056.9 -197.951 108.87 -187.805 15693.3 GPRESSURE: 48 -709.757 265.329 79.1678 -83.6454 -1483.47 -277.436 36.6504 22.5121 -1162.47 ENERGY: 48 588.3204 728.7774 1693.7106 26.6397 -187190.9819 13873.9043 3.2216 0.0000 0.0000 -170276.4079 0.0000 -170276.4079 -170276.4079 0.0000 15468.8298 -1118.5675 601161.1795 15468.8298 -1118.5675 LINE MINIMIZER BRACKET: DX 0.000141464 0.000194475 DU -16.5326 31.3487 DUDX -235390 -5209.22 309864 PRESSURE: 49 15651.9 38.1697 108.448 35.112 15048.5 -198.308 107.903 -188.154 15700.8 GPRESSURE: 49 -715.979 262.471 77.4531 -86.3438 -1493.7 -278.202 35.3413 22.3816 -1155.62 ENERGY: 49 609.6264 734.0944 1693.5964 26.6390 -187211.9668 13868.6827 3.2422 0.0000 0.0000 -170276.0858 0.0000 -170276.0858 -170276.0858 0.0000 15467.0630 -1121.7663 601161.1795 15467.0630 -1121.7663 LINE MINIMIZER BRACKET: DX 0.000141464 1.94475e-05 DU -16.5326 0.322048 DUDX -235390 -5209.22 26383.5 PRESSURE: 50 15655.7 40.4582 109.279 37.4013 15055.9 -197.99 108.746 -187.844 15694.2 GPRESSURE: 50 -710.491 264.996 78.9553 -83.9579 -1484.68 -277.522 36.4844 22.4997 -1161.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 590.8449 729.4064 1693.6969 26.6396 -187193.4783 13873.2817 3.2240 0.0000 0.0000 -170276.3846 0.0000 -170276.3846 -170276.3846 0.0000 15468.6240 -1118.9419 601161.1795 15468.6240 -1118.9419 LINE MINIMIZER BRACKET: DX 0.000141464 2.32683e-06 DU -16.5326 0.0232292 DUDX -235390 -5209.22 -1428.93 PRESSURE: 51 15656.3 40.7586 109.401 37.7009 15056.9 -197.951 108.87 -187.805 15693.3 GPRESSURE: 51 -709.757 265.329 79.1679 -83.6453 -1483.47 -277.436 36.6504 22.512 -1162.47 ENERGY: 51 588.3202 728.7767 1693.7106 26.6397 -187190.9823 13873.9045 3.2216 0.0000 0.0000 -170276.4090 0.0000 -170276.4090 -170276.4090 0.0000 15468.8300 -1118.5672 601161.1795 15468.8300 -1118.5672 LINE MINIMIZER REDUCING GRADIENT FROM 4.83388e+06 TO 4833.88 PRESSURE: 52 15544.7 73.8215 119.074 70.4956 15028.8 -180.767 118.331 -170.214 15427.8 GPRESSURE: 52 -862.725 294.356 91.7413 -41.7252 -1557.6 -245.698 53.6912 36.6565 -1493.78 ENERGY: 52 309.1431 663.1967 1694.5227 27.2614 -187879.3015 13726.7355 3.2577 0.0000 0.0000 -171455.1844 0.0000 -171455.1844 -171455.1844 0.0000 15333.7573 -1304.7018 601161.1795 15333.7573 -1304.7018 PRESSURE: 53 15434.2 98.9781 130.097 95.3825 14979.5 -161.938 129.138 -150.978 15160.7 GPRESSURE: 53 -1012.95 315.815 104.572 -7.64207 -1650.04 -212.693 70.7869 52.4014 -1827.95 ENERGY: 53 167.7888 629.8121 1695.5025 27.9561 -188544.9694 13589.8233 3.3648 0.0000 0.0000 -172430.7219 0.0000 -172430.7219 -172430.7219 0.0000 15191.4581 -1496.9822 601161.1795 15191.4581 -1496.9822 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.28496e+06 TO 1284.96 PRESSURE: 54 15330.3 120.257 154.299 116.347 14910.7 -152.54 153.167 -141.238 14739.8 GPRESSURE: 54 -1149.5 337.33 133.677 22.5429 -1756.01 -190.494 106.009 58.7593 -2333.59 ENERGY: 54 170.9970 601.7916 1698.2466 28.3990 -189128.6800 13485.3134 3.4955 0.0000 0.0000 -173140.4368 0.0000 -173140.4368 -173140.4368 0.0000 14993.6098 -1746.3673 601161.1795 14993.6098 -1746.3673 PRESSURE: 55 15220.5 137.759 181.444 133.537 14819.4 -139.658 180.138 -128.015 14289.7 GPRESSURE: 55 -1291.62 356.207 162.641 49.8486 -1880.96 -164.067 141.138 69.9006 -2877.26 ENERGY: 55 441.5996 614.8591 1701.3027 28.9648 -189697.2403 13388.7907 3.8763 0.0000 0.0000 -173517.8471 0.0000 -173517.8471 -173517.8471 0.0000 14776.5487 -2016.6137 601161.1795 14776.5487 -2016.6137 PRESSURE: 56 15104.7 151.51 211.577 146.972 14705.5 -123.057 210.097 -111.072 13810.6 GPRESSURE: 56 -1439.77 371.541 190.888 73.456 -2024.89 -135.917 175.51 83.0403 -3458.37 ENERGY: 56 976.2273 671.0994 1704.6710 29.6728 -190250.3986 13300.0103 4.5074 0.0000 0.0000 -173564.2104 0.0000 -173564.2104 -173564.2104 0.0000 14540.2725 -2307.6748 601161.1795 14540.2725 -2307.6748 PRESSURE: 57 14983.3 161.86 244.74 157.011 14569.9 -102.478 243.087 -90.1521 13302.2 GPRESSURE: 57 -1594.07 382.626 218.503 92.7377 -2187.82 -108.039 209.105 96.0608 -4074.98 ENERGY: 57 1767.2101 776.5606 1708.3674 30.5532 -190787.8970 13218.9148 5.3887 0.0000 0.0000 -173280.9021 0.0000 -173280.9021 -173280.9021 0.0000 14285.1414 -2618.9548 601161.1795 14285.1414 -2618.9548 LINE MINIMIZER BRACKET: DX 0.000681867 0.000681867 DU -46.3633 283.308 DUDX -311165 169369 642152 PRESSURE: 58 15146.7 147.095 200.513 142.67 14748.9 -129.353 199.094 -117.49 13984.9 GPRESSURE: 58 -1386.12 366.621 181.05 65.468 -1971.28 -146.209 163.594 78.4165 -3246.23 ENERGY: 58 754.6838 645.9356 1703.4287 29.4039 -190054.4702 13330.8110 4.2535 0.0000 0.0000 -173585.9537 0.0000 -173585.9537 -173585.9537 0.0000 14626.8184 -2201.2108 601161.1795 14626.8184 -2201.2108 LINE MINIMIZER BRACKET: DX 0.000438596 0.00024327 DU -68.1066 21.7433 DUDX -311165 -2115.21 169369 PRESSURE: 59 15142.6 147.572 201.602 143.136 14744.7 -128.742 200.179 -116.866 13967.6 GPRESSURE: 59 -1391.44 367.155 182.055 66.299 -1976.52 -145.189 164.818 78.892 -3267.18 ENERGY: 59 775.2623 648.1781 1703.5507 29.4300 -190074.1178 13327.6863 4.2775 0.0000 0.0000 -173585.7330 0.0000 -173585.7330 -173585.7330 0.0000 14618.2800 -2211.7116 601161.1795 14618.2800 -2211.7116 LINE MINIMIZER BRACKET: DX 0.000438596 2.4327e-05 DU -68.1066 0.220781 DUDX -311165 -2115.21 15009.7 PRESSURE: 60 15146.3 147.146 200.611 142.721 14748.4 -129.296 199.194 -117.43 13983.2 GPRESSURE: 60 -1386.7 367.021 177.551 67.8075 -1973.13 -143.674 163.628 81.6745 -3241.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 756.7262 646.1573 1703.4408 29.4065 -190056.4200 13330.4985 4.2559 0.0000 0.0000 -173585.9347 0.0000 -173585.9347 -173585.9347 0.0000 14625.9676 -2200.5349 601161.1795 14625.9676 -2200.5349 LINE MINIMIZER BRACKET: DX 0.000438596 2.4327e-06 DU -68.1066 0.0189872 DUDX -311165 -2115.21 -402.814 PRESSURE: 61 15146.7 147.093 200.512 142.67 14748.9 -129.354 199.094 -117.49 13984.9 GPRESSURE: 61 -1386.17 366.964 177.46 67.7167 -1972.6 -143.771 163.513 81.6252 -3239.7 ENERGY: 61 754.6833 645.9357 1703.4287 29.4039 -190054.4630 13330.8113 4.2535 0.0000 0.0000 -173585.9467 0.0000 -173585.9467 -173585.9467 0.0000 14626.8188 -2199.4875 601161.1795 14626.8188 -2199.4875 LINE MINIMIZER REDUCING GRADIENT FROM 5.4571e+06 TO 5457.1 PRESSURE: 62 15104 122.126 167.296 117.701 14714.9 -143.826 165.496 -131.794 14280.1 GPRESSURE: 62 -1462.64 333.737 140.504 39.6322 -2046.06 -162.315 130.324 67.9622 -2916.78 ENERGY: 62 337.1094 603.4638 1699.9276 28.7357 -190452.7412 13240.5957 4.0870 0.0000 0.0000 -174538.8220 0.0000 -174538.8220 -174538.8220 0.0000 14699.6685 -2141.8304 601161.1795 14699.6685 -2141.8304 PRESSURE: 63 15054.7 91.501 135.811 87.0777 14657 -156.982 133.628 -144.783 14551.7 GPRESSURE: 63 -1545.55 294.744 104.661 5.83231 -2142.89 -180.02 98.134 55.1477 -2618.71 ENERGY: 63 150.5621 589.4086 1696.7216 28.2122 -190843.4524 13154.6539 4.1131 0.0000 0.0000 -175219.7809 0.0000 -175219.7809 -175219.7809 0.0000 14754.4919 -2102.3846 601161.1795 14754.4919 -2102.3846 PRESSURE: 64 14998.9 55.3808 106.151 50.9576 14575.4 -168.633 103.586 -156.264 14799.7 GPRESSURE: 64 -1634.88 250.146 70.0679 -33.5446 -2262.93 -196.674 67.116 43.4565 -2345.39 ENERGY: 64 192.7143 605.5999 1693.8196 27.8243 -191226.5691 13072.9047 4.3317 0.0000 0.0000 -175629.3746 0.0000 -175629.3746 -175629.3746 0.0000 14791.3204 -2081.0654 601161.1795 14791.3204 -2081.0654 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.1786e+06 TO 1178.6 PRESSURE: 65 14962 79.3864 124.411 74.8099 14574.8 -153.644 121.754 -141.12 14573 GPRESSURE: 65 -1683.8 275.896 89.839 -2.68215 -2273.51 -168.688 84.7463 56.3911 -2628.97 ENERGY: 65 139.9072 585.6349 1695.3044 28.4718 -191470.2786 13038.7844 4.3727 0.0000 0.0000 -175977.8031 0.0000 -175977.8031 -175977.8031 0.0000 14703.2601 -2195.4279 601161.1795 14703.2601 -2195.4279 PRESSURE: 66 14920.3 96.0219 142.862 91.2927 14552.4 -138.818 140.117 -126.138 14336.8 GPRESSURE: 66 -1738.92 293.577 106.296 19.9236 -2304.84 -144.538 99.1273 65.907 -2928.82 ENERGY: 66 228.8351 591.1945 1696.9255 29.1959 -191711.4243 13006.1649 4.4901 0.0000 0.0000 -176154.6182 0.0000 -176154.6182 -176154.6182 0.0000 14603.1748 -2324.1931 601161.1795 14603.1748 -2324.1931 PRESSURE: 67 14873.8 105.238 161.507 100.355 14508.1 -123.981 158.67 -111.144 14090.9 GPRESSURE: 67 -1800.47 302.41 119.519 33.4479 -2358.24 -125.251 110.342 71.0501 -3243.57 ENERGY: 67 463.5688 618.3945 1698.6879 30.0072 -191950.0051 12975.0857 4.6839 0.0000 0.0000 -176159.5772 0.0000 -176159.5772 -176159.5772 0.0000 14490.9362 -2467.4276 601161.1795 14490.9362 -2467.4276 PRESSURE: 68 14822.5 107.033 180.34 101.997 14441.5 -109.11 177.411 -96.1168 13835.4 GPRESSURE: 68 -1868.59 301.743 129.832 37.1841 -2435.12 -111.548 118.725 71.1945 -3571.61 ENERGY: 68 847.1292 664.1646 1700.6029 30.9275 -192185.9871 12945.5370 4.9539 0.0000 0.0000 -175992.6720 0.0000 -175992.6720 -175992.6720 0.0000 14366.4702 -2625.1071 601161.1795 14366.4702 -2625.1071 LINE MINIMIZER BRACKET: DX 0.000368282 0.000368282 DU -4.95896 166.905 DUDX -250351 206577 655141 PRESSURE: 69 14896.3 101.869 152.725 97.0581 14531.7 -130.938 149.931 -118.173 14207.5 GPRESSURE: 69 -1770.74 299.472 113.742 28.2853 -2330.29 -133.668 105.553 69.3566 -3093.9 ENERGY: 69 334.7278 603.0403 1697.8431 29.6141 -191838.3144 12989.4896 4.5834 0.0000 0.0000 -176179.0160 0.0000 -176179.0160 -176179.0160 0.0000 14545.1579 -2398.3098 601161.1795 14545.1579 -2398.3098 LINE MINIMIZER BRACKET: DX 0.000195409 0.000172873 DU -24.3978 19.4388 DUDX -250351 -7612.87 206577 PRESSURE: 70 14894.1 102.279 153.604 97.4614 14529.6 -130.242 150.804 -117.472 14195.9 GPRESSURE: 70 -1773.63 299.862 114.359 28.8937 -2332.86 -132.769 106.074 69.5893 -3108.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 346.1107 604.3682 1697.9261 29.6524 -191849.4910 12988.0283 4.5927 0.0000 0.0000 -176178.8125 0.0000 -176178.8125 -176178.8125 0.0000 14539.8589 -2405.0688 601161.1795 14539.8589 -2405.0688 LINE MINIMIZER BRACKET: DX 0.000195409 1.72873e-05 DU -24.3978 0.203505 DUDX -250351 -7612.87 13837.5 PRESSURE: 71 14895.8 101.954 152.896 97.1421 14531.3 -130.805 150.102 -118.04 14205.2 GPRESSURE: 71 -1771.31 299.553 113.865 28.4112 -2330.79 -133.493 105.656 69.396 -3096.81 ENERGY: 71 336.9371 603.2976 1697.8594 29.6216 -191840.4930 12989.1919 4.5852 0.0000 0.0000 -176179.0002 0.0000 -176179.0002 -176179.0002 0.0000 14544.1178 -2399.6344 601161.1795 14544.1178 -2399.6344 LINE MINIMIZER BRACKET: DX 0.000195409 3.39456e-06 DU -24.3978 0.0158374 DUDX -250351 -7612.87 -3399.98 PRESSURE: 72 14896.3 101.869 152.725 97.058 14531.7 -130.937 149.931 -118.174 14207.5 GPRESSURE: 72 -1770.74 299.472 113.742 28.2851 -2330.29 -133.668 105.553 69.3565 -3093.9 ENERGY: 72 334.7276 603.0403 1697.8431 29.6141 -191838.3146 12989.4896 4.5834 0.0000 0.0000 -176179.0165 0.0000 -176179.0165 -176179.0165 0.0000 14545.1580 -2398.3097 601161.1795 14545.1580 -2398.3097 LINE MINIMIZER REDUCING GRADIENT FROM 2.27856e+06 TO 2278.56 PRESSURE: 73 14769 84.34 136.845 79.2969 14426.7 -148.541 133.308 -135.326 14221.4 GPRESSURE: 73 -1964.93 274.037 91.6539 9.84879 -2510.25 -156.057 94.0212 52.0005 -3119.74 ENERGY: 73 192.3148 596.5885 1696.4918 29.8748 -192730.3573 12837.1915 4.9319 0.0000 0.0000 -177372.9640 0.0000 -177372.9640 -177372.9640 0.0000 14472.3780 -2531.6403 601161.1795 14472.3780 -2531.6403 PRESSURE: 74 14648.4 61.4845 122.793 56.2103 14309.3 -159.635 118.513 -145.966 14239.3 GPRESSURE: 74 -2149.77 243.239 69.4433 -14.1974 -2698.27 -173.15 81.8479 39.537 -3143.14 ENERGY: 74 159.0007 600.4918 1695.2956 30.1572 -193584.9829 12700.7986 5.3294 0.0000 0.0000 -178393.9096 0.0000 -178393.9096 -178393.9096 0.0000 14399.0136 -2663.7263 601161.1795 14399.0136 -2663.7263 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 782890 TO 782.89 PRESSURE: 75 14627.1 57.6668 113.251 52.3865 14289.5 -145.471 108.732 -131.705 14333 GPRESSURE: 75 -2191.09 237.959 64.6681 -14.3901 -2739.41 -149.436 76.0064 55.2337 -3037.82 ENERGY: 75 145.7222 591.0292 1694.0556 29.2082 -193800.0552 12662.2794 5.4334 0.0000 0.0000 -178672.3273 0.0000 -178672.3273 -178672.3273 0.0000 14416.5446 -2656.1042 601161.1795 14416.5446 -2656.1042 PRESSURE: 76 14604.7 53.8623 103.134 48.5781 14265.1 -127.705 98.3788 -113.843 14416.9 GPRESSURE: 76 -2233.39 232.827 58.9474 -14.4232 -2784.79 -121.835 69.1135 74.7892 -2944.03 ENERGY: 76 188.9942 597.3499 1692.9705 28.4101 -194013.1986 12624.7803 5.5741 0.0000 0.0000 -178875.1195 0.0000 -178875.1195 -178875.1195 0.0000 14428.9020 -2654.0706 601161.1795 14428.9020 -2654.0706 PRESSURE: 77 14581.3 50.0474 92.4391 44.7557 14236.2 -106.461 87.4459 -92.501 14491 GPRESSURE: 77 -2276.7 227.789 52.2289 -14.3819 -2834.23 -90.6625 61.1468 97.927 -2861.62 ENERGY: 77 286.9858 620.6077 1692.0274 27.7309 -194224.3810 12588.3008 5.7515 0.0000 0.0000 -179002.9769 0.0000 -179002.9769 -179002.9769 0.0000 14436.1504 -2657.5151 601161.1795 14436.1504 -2657.5151 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.4397e+06 TO 1439.7 PRESSURE: 78 14556 48.3506 105.516 42.9435 14218.8 -135.877 100.516 -121.828 14316.4 GPRESSURE: 78 -2304.65 226.788 61.8961 -20.2992 -2856.69 -131.101 75.9221 67.2609 -3073.53 ENERGY: 78 165.0980 597.0946 1693.5051 28.3471 -194334.8747 12580.5100 5.7095 0.0000 0.0000 -179264.6105 0.0000 -179264.6105 -179264.6105 0.0000 14363.7488 -2744.9595 601161.1795 14363.7488 -2744.9595 PRESSURE: 79 14527.9 45.811 119.449 40.2868 14189.7 -158.984 114.442 -144.848 14126 GPRESSURE: 79 -2335.83 224.74 71.4354 -27.2639 -2890.86 -165.939 90.5237 42.2582 -3303.71 ENERGY: 79 154.2478 594.3182 1695.1475 29.0685 -194444.8413 12573.3056 5.7487 0.0000 0.0000 -179393.0050 0.0000 -179393.0050 -179393.0050 0.0000 14281.2041 -2843.4681 601161.1795 14281.2041 -2843.4681 PRESSURE: 80 14497 42.4359 134.262 36.7962 14148.5 -175.541 129.248 -161.318 13919.6 GPRESSURE: 80 -2373.79 222.415 74.4981 -36.8673 -2935.42 -194.557 106.33 22.3725 -3553.34 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80 CPU: 0.419148, 0.00380947/step Wall: 0.419148, 0.00380947/step, 0.00203172 hours remaining, 210.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 257.8486 609.9635 1696.9642 29.9139 -194554.3052 12566.7096 5.8690 0.0000 0.0000 -179387.0364 0.0000 -179387.0364 -179387.0364 0.0000 14188.3974 -2954.1862 601161.1795 14188.3974 -2954.1862 LINE MINIMIZER BRACKET: DX 0.000228261 0.000228261 DU -128.395 5.96851 DUDX -854887 -268947 321256 PRESSURE: 81 14514.2 44.3715 126.08 38.7955 14172.4 -167.355 121.069 -153.179 14033.9 GPRESSURE: 81 -2354.72 224.148 69.3498 -32.4906 -2908.92 -179.695 98.4651 31.8547 -3415.62 ENERGY: 81 187.0711 599.2820 1695.9531 29.4371 -194494.7845 12570.2304 5.7934 0.0000 0.0000 -179407.0174 0.0000 -179407.0174 -179407.0174 0.0000 14240.1940 -2893.0833 601161.1795 14240.1940 -2893.0833 LINE MINIMIZER BRACKET: DX 0.000104017 0.000124243 DU -14.0125 19.981 DUDX -268947 -530.274 321256 LINE MINIMIZER REDUCING GRADIENT FROM 979351 TO 979.351 PRESSURE: 82 14452.6 49.9135 120.967 44.2034 14142.8 -161.993 115.521 -147.579 13989.1 GPRESSURE: 82 -2449.49 226.012 59.5106 -23.6904 -2970.91 -167.099 85.7309 30.4634 -3505.81 ENERGY: 82 185.8311 602.5894 1695.8349 30.0310 -194964.9167 12503.0575 6.0430 0.0000 0.0000 -179941.5297 0.0000 -179941.5297 -179941.5297 0.0000 14194.8119 -2975.4001 601161.1795 14194.8119 -2975.4001 PRESSURE: 83 14392.1 54.1739 114.112 48.3298 14110.6 -156.294 108.231 -141.64 13941.6 GPRESSURE: 83 -2543.26 225.801 46.9144 -17.3111 -3035.25 -156.505 69.9086 27.0754 -3599.13 ENERGY: 83 217.9363 622.5653 1695.9266 30.9043 -195425.3035 12440.3621 6.3033 0.0000 0.0000 -180411.3057 0.0000 -180411.3057 -180411.3057 0.0000 14148.1158 -3059.2125 601161.1795 14148.1158 -3059.2125 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.0302e+06 TO 1030.2 PRESSURE: 84 14387.8 46.8248 109.788 41.0011 14096 -149.652 103.774 -134.957 14046.2 GPRESSURE: 84 -2558.83 218.449 46.7099 -22.5937 -3062.74 -144.497 70.527 38.0399 -3476.25 ENERGY: 84 163.7843 602.4594 1694.7355 29.7660 -195520.4712 12422.5587 6.3361 0.0000 0.0000 -180600.8313 0.0000 -180600.8313 -180600.8313 0.0000 14176.6625 -3032.6069 601161.1795 14176.6625 -3032.6069 PRESSURE: 85 14382.3 39.6348 104.072 33.8296 14078.6 -141.239 97.921 -126.504 14141.6 GPRESSURE: 85 -2576.05 211.151 45.0081 -27.8633 -3093.29 -130.904 69.4582 50.6636 -3363.6 ENERGY: 85 152.2781 597.3729 1693.7784 28.9837 -195615.2807 12405.0842 6.3945 0.0000 0.0000 -180731.3889 0.0000 -180731.3889 -180731.3889 0.0000 14200.8411 -3010.9806 601161.1795 14200.8411 -3010.9806 PRESSURE: 86 14375.4 32.589 96.9198 26.805 14058.7 -131.193 90.636 -116.417 14227.8 GPRESSURE: 86 -2594.81 203.897 41.6766 -33.1335 -3126.69 -115.883 66.6422 64.779 -3261.11 ENERGY: 86 183.5137 606.8881 1692.9996 28.4139 -195709.6861 12387.9294 6.4784 0.0000 0.0000 -180803.4630 0.0000 -180803.4630 -180803.4630 0.0000 14220.6424 -2994.2037 601161.1795 14220.6424 -2994.2037 PRESSURE: 87 14367.3 25.6285 88.2923 19.8637 14036.1 -119.621 81.8736 -104.806 14304.8 GPRESSURE: 87 -2615.01 196.616 36.5895 -38.4751 -3162.72 -99.5694 62.007 80.2705 -3168.8 ENERGY: 87 257.6726 630.6228 1692.3740 27.9774 -195803.7633 12371.0956 6.5880 0.0000 0.0000 -180817.4328 0.0000 -180817.4328 -180817.4328 0.0000 14236.0576 -2982.1743 601161.1795 14236.0576 -2982.1743 PRESSURE: 88 14357.7 18.7349 78.1185 12.9898 14011 -106.63 71.566 -91.7727 14372.5 GPRESSURE: 88 -2636.61 189.297 29.6047 -43.8975 -3201.19 -82.0774 55.4811 97.0479 -3086.65 ENERGY: 88 375.0532 668.2073 1691.9020 27.6286 -195897.4436 12354.5807 6.7231 0.0000 0.0000 -180773.3486 0.0000 -180773.3486 -180773.3486 0.0000 14247.0764 -2974.8167 601161.1795 14247.0764 -2974.8167 LINE MINIMIZER BRACKET: DX 0.000212877 0.000212877 DU -13.9698 44.0842 DUDX -202505 69284.2 340467 PRESSURE: 89 14369.5 27.4176 90.6517 21.6484 14042.2 -122.732 84.268 -107.926 14285.9 GPRESSURE: 89 -2609.68 198.499 38.068 -37.085 -3153.21 -103.871 63.3696 76.1662 -3191.52 ENERGY: 89 234.5110 623.1719 1692.5201 28.0796 -195779.5941 12375.3831 6.5574 0.0000 0.0000 -180819.3709 0.0000 -180819.3709 -180819.3709 0.0000 14232.5235 -2984.8025 601161.1795 14232.5235 -2984.8025 LINE MINIMIZER BRACKET: DX 0.000158214 5.46632e-05 DU -15.9079 1.93804 DUDX -202505 -471.557 69284.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.00799e+06 TO 1007.99 PRESSURE: 90 14263.7 23.9632 93.8951 17.9092 13952.3 -134.344 86.9045 -119.079 13991.1 GPRESSURE: 90 -2771.18 195.645 44.6452 -39.7937 -3303.39 -116.953 77.9264 64.975 -3559.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 239.1800 638.9386 1694.3186 28.0761 -196524.5464 12289.0346 6.9165 0.0000 0.0000 -181628.0820 0.0000 -181628.0820 -181628.0820 0.0000 14069.0348 -3211.4823 601161.1795 14069.0348 -3211.4823 PRESSURE: 91 14158.7 17.7326 94.8131 11.3948 13859 -147.735 87.2155 -132.009 13684.4 GPRESSURE: 91 -2930.1 189.187 47.1258 -46.4487 -3454.55 -134.499 88.2204 49.3326 -3939.67 ENERGY: 91 368.3309 677.7326 1696.3446 28.1679 -197243.9865 12214.2861 7.3895 0.0000 0.0000 -182251.7349 0.0000 -182251.7349 -182251.7349 0.0000 13900.6806 -3441.4390 601161.1795 13900.6806 -3441.4390 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.79586e+06 TO 1795.86 PRESSURE: 92 14161.1 22.8555 99.3092 16.5308 13873.6 -139.376 91.6316 -123.642 13769.9 GPRESSURE: 92 -2930.82 192.608 48.399 -41.1831 -3442.31 -124.133 86.4482 55.1568 -3856.56 ENERGY: 92 258.9498 645.2054 1695.5068 28.2352 -197291.5542 12205.3833 7.4111 0.0000 0.0000 -182450.8627 0.0000 -182450.8627 -182450.8627 0.0000 13934.8492 -3409.8934 601161.1795 13934.8492 -3409.8934 PRESSURE: 93 14161.7 26.6153 101.445 20.3046 13884.7 -131.995 93.6864 -116.258 13848.4 GPRESSURE: 93 -2933.32 194.595 47.0766 -37.3768 -3433.42 -114.944 82.0956 59.9017 -3780.81 ENERGY: 93 191.2426 621.8969 1694.7294 28.3477 -197339.0789 12196.6741 7.4444 0.0000 0.0000 -182598.7438 0.0000 -182598.7438 -182598.7438 0.0000 13964.9322 -3382.5157 601161.1795 13964.9322 -3382.5157 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 665065 TO 665.065 PRESSURE: 94 14151.9 28.7425 102.074 22.4134 13886.5 -131.158 94.1979 -115.383 13878.2 GPRESSURE: 94 -2949.24 194.937 43.9558 -34.9703 -3437.34 -112.37 76.1455 57.2396 -3763.63 ENERGY: 94 158.7722 605.9511 1694.3462 28.6296 -197438.9963 12183.5647 7.5162 0.0000 0.0000 -182760.2163 0.0000 -182760.2163 -182760.2163 0.0000 13972.1922 -3383.4013 601161.1795 13972.1922 -3383.4013 PRESSURE: 95 14141.2 30.1862 100.885 23.8385 13885.5 -129.886 92.8918 -114.072 13902.4 GPRESSURE: 95 -2966.36 194.241 38.4414 -33.6738 -3444.06 -110.252 67.7469 54.3053 -3753.06 ENERGY: 95 154.7157 602.7816 1694.0690 29.0567 -197538.4886 12170.7108 7.5921 0.0000 0.0000 -182879.5628 0.0000 -182879.5628 -182879.5628 0.0000 13976.3270 -3387.8239 601161.1795 13976.3270 -3387.8239 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 407077 TO 407.077 PRESSURE: 96 14062.9 25.2404 105.476 18.6771 13812.3 -141.909 96.9398 -125.747 13697.4 GPRESSURE: 96 -3089.2 188.529 43.2473 -39.117 -3566.63 -125.945 77.2495 39.6798 -4018.02 ENERGY: 96 169.8887 606.1472 1695.5563 29.1762 -198133.6819 12110.0511 7.9771 0.0000 0.0000 -183514.8852 0.0000 -183514.8852 -183514.8852 0.0000 13857.5406 -3557.9516 601161.1795 13857.5406 -3557.9516 PRESSURE: 97 13985.5 17.6445 108.503 10.8636 13733.4 -155.167 99.4252 -138.654 13487.1 GPRESSURE: 97 -3210.36 179.877 45.4563 -47.649 -3693.12 -144.115 84.0625 22.4775 -4288.81 ENERGY: 97 260.5768 630.0614 1697.2006 29.4031 -198713.2362 12056.6613 8.4239 0.0000 0.0000 -184030.9092 0.0000 -184030.9092 -184030.9092 0.0000 13735.3232 -3730.7651 601161.1795 13735.3232 -3730.7651 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.20341e+06 TO 1203.41 PRESSURE: 98 13990.2 23.3621 101.188 16.6519 13758.7 -129.998 91.939 -113.48 13683 GPRESSURE: 98 -3214.91 183.561 37.0711 -39.4667 -3675.16 -108.929 70.2367 48.1627 -4077.68 ENERGY: 98 162.1875 610.5223 1695.2993 29.0963 -198795.0935 12039.0998 8.4536 0.0000 0.0000 -184250.4346 0.0000 -184250.4346 -184250.4346 0.0000 13810.6405 -3655.9188 601161.1795 13810.6405 -3655.9188 PRESSURE: 99 13990 24.2653 93.1414 17.627 13766.5 -105.48 83.7228 -88.9532 13866 GPRESSURE: 99 -3225 182.078 27.1697 -36.4151 -3675.04 -75.652 54.87 72.0095 -3881.11 ENERGY: 99 195.8823 613.1542 1693.5536 28.8732 -198876.6372 12022.2247 8.5681 0.0000 0.0000 -184314.3810 0.0000 -184314.3810 -184314.3810 0.0000 13874.1457 -3593.7162 601161.1795 13874.1457 -3593.7162 LDB: ============= START OF LOAD BALANCING ============== 5.8693 LDB: Largest compute 4827 load 0.025661 is 22.0% of average load 0.116721 LDB: Average compute 0.001543 is 1.3% of average load 0.116721 LDB: Partitioning computes with target load 0.011672 LDB: Increased migratable compute count from 840 to 840 LDB: Largest unpartitionable compute is 0.025661 LDB: ============== END OF LOAD BALANCING =============== 5.87304 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.87773 PRESSURE: 100 13984.8 20.2168 84.3794 13.6482 13756.4 -81.7674 74.7902 -65.2346 14036.1 GPRESSURE: 100 -3243.69 175.381 14.0348 -36.0538 -3688.74 -45.9462 37.6252 95.7881 -3699.73 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00431824 s/step 0.0249898 days/ns 211.398 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 363.8288 635.8470 1691.9722 28.7534 -198958.0297 12006.0729 8.7673 0.0000 0.0000 -184222.7881 0.0000 -184222.7881 -184222.7881 0.0000 13925.7412 -3544.0533 601161.1795 13925.7412 -3544.0533 LINE MINIMIZER BRACKET: DX 0.000251337 0.000251337 DU -63.9464 91.5929 DUDX -564054 54936.4 673971 PRESSURE: 101 13990.2 24.4057 93.9787 17.7588 13766.5 -107.892 84.5759 -91.3676 13848.3 GPRESSURE: 101 -3226.64 182.617 26.5305 -33.8204 -3669.78 -80.2713 56.1712 71.7716 -3900.92 ENERGY: 101 186.5024 611.9541 1693.7211 28.8913 -198868.5432 12023.8831 8.5528 0.0000 0.0000 -184315.0384 0.0000 -184315.0384 -184315.0384 0.0000 13868.3216 -3599.1130 601161.1795 13868.3216 -3599.1130 LINE MINIMIZER BRACKET: DX 0.000226204 2.51337e-05 DU -64.6037 0.657344 DUDX -564054 -6990.05 54936.4 PRESSURE: 102 13990.2 24.3932 93.8857 17.7477 13766.5 -107.632 84.4818 -91.1075 13850.2 GPRESSURE: 102 -3226.77 182.578 26.4124 -33.8119 -3669.85 -79.9233 55.9993 72.0203 -3898.91 ENERGY: 102 187.4281 612.0709 1693.7033 28.8894 -198869.3620 12023.7053 8.5544 0.0000 0.0000 -184315.0105 0.0000 -184315.0105 -184315.0105 0.0000 13868.9460 -3598.5064 601161.1795 13868.9460 -3598.5064 LINE MINIMIZER BRACKET: DX 0.000226204 2.65035e-06 DU -64.6037 0.0278183 DUDX -564054 -6990.05 -461.836 PRESSURE: 103 13990.2 24.4056 93.9787 17.7587 13766.5 -107.892 84.5759 -91.3675 13848.3 GPRESSURE: 103 -3226.64 182.617 26.5303 -33.8204 -3669.78 -80.2715 56.1712 71.7717 -3900.92 ENERGY: 103 186.5024 611.9541 1693.7211 28.8913 -198868.5431 12023.8831 8.5528 0.0000 0.0000 -184315.0383 0.0000 -184315.0383 -184315.0383 0.0000 13868.3215 -3599.1130 601161.1795 13868.3215 -3599.1130 LINE MINIMIZER REDUCING GRADIENT FROM 510336 TO 510.336 PRESSURE: 104 13950.3 22.04 93.2589 15.3197 13740.9 -113.98 83.5611 -97.2899 13786.9 GPRESSURE: 104 -3291.05 179.069 22.659 -37.9979 -3720.64 -89.1332 52.7422 62.9368 -3997.13 ENERGY: 104 186.1879 620.0718 1694.0229 29.1954 -199181.8700 11993.7925 8.7890 0.0000 0.0000 -184649.8105 0.0000 -184649.8105 -184649.8105 0.0000 13826.0363 -3669.6085 601161.1795 13826.0363 -3669.6085 PRESSURE: 105 13911 18.9292 92.2763 12.1344 13710.5 -116.153 82.2831 -99.2965 13720.9 GPRESSURE: 105 -3354.62 175.346 18.1941 -42.3148 -3774.93 -93.4356 48.5385 58.4097 -4100.29 ENERGY: 105 222.4411 643.6539 1694.5313 29.8704 -199491.0554 11965.9476 9.0340 0.0000 0.0000 -184925.5772 0.0000 -184925.5772 -184925.5772 0.0000 13780.7712 -3743.2807 601161.1795 13780.7712 -3743.2807 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 677182 TO 677.182 PRESSURE: 106 13905.7 22.409 97.6094 15.5665 13706.5 -116.811 87.5443 -99.8993 13666.2 GPRESSURE: 106 -3366.42 179.568 26.7413 -37.7449 -3786.79 -94.4161 58.7715 57.5181 -4161.36 ENERGY: 106 169.4184 623.9336 1694.9699 29.1530 -199570.6314 11960.5338 9.0604 0.0000 0.0000 -185083.5623 0.0000 -185083.5623 -185083.5623 0.0000 13759.4463 -3771.5278 601161.1795 13759.4463 -3771.5278 PRESSURE: 107 13899.4 25.0654 101.675 18.1741 13697 -115.343 91.5375 -98.3766 13603.7 GPRESSURE: 107 -3379.72 183.039 33.5171 -33.9137 -3803.98 -93.3214 67.1509 58.6808 -4232.57 ENERGY: 107 159.9951 622.1012 1695.6359 28.8559 -199649.8952 11955.4086 9.0990 0.0000 0.0000 -185178.7994 0.0000 -185178.7994 -185178.7994 0.0000 13733.3832 -3805.4220 601161.1795 13733.3832 -3805.4220 PRESSURE: 108 13892.1 26.8341 104.383 19.8943 13682.1 -111.87 94.1725 -94.8503 13533.4 GPRESSURE: 108 -3394.43 185.686 38.3745 -30.9115 -3826.36 -90.4039 73.5436 61.6711 -4313.89 ENERGY: 108 194.4467 637.7642 1696.4572 28.7874 -199729.0030 11950.5322 9.1500 0.0000 0.0000 -185211.8653 0.0000 -185211.8653 -185211.8653 0.0000 13702.5154 -3844.8950 601161.1795 13702.5154 -3844.8950 PRESSURE: 109 13883.6 27.7093 105.664 20.7201 13661.8 -106.545 95.3823 -89.468 13455.2 GPRESSURE: 109 -3410.44 187.485 41.1749 -28.7775 -3853.73 -85.9264 77.8467 66.258 -4405.28 ENERGY: 109 273.3678 670.2663 1697.4075 28.8509 -199807.7384 11945.9404 9.2134 0.0000 0.0000 -185182.6921 0.0000 -185182.6921 -185182.6921 0.0000 13666.8740 -3889.8155 601161.1795 13666.8740 -3889.8155 LINE MINIMIZER BRACKET: DX 0.000279861 0.000279861 DU -33.0659 29.1732 DUDX -229110 -6756.26 215121 PRESSURE: 110 13891.3 26.9757 104.574 20.03 13680.4 -111.429 94.3555 -94.4035 13525.9 GPRESSURE: 110 -3395.96 185.913 38.7444 -30.6449 -3828.87 -90.0391 74.0656 62.0474 -4322.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 200.3176 640.2491 1696.5463 28.7888 -199736.8501 11950.0694 9.1558 0.0000 0.0000 -185211.7231 0.0000 -185211.7231 -185211.7231 0.0000 13699.1774 -3849.1277 601161.1795 13699.1774 -3849.1277 LINE MINIMIZER BRACKET: DX 0.000279861 2.79861e-05 DU -33.0659 0.142251 DUDX -229110 -6756.26 15394.5 PRESSURE: 111 13891.8 26.8849 104.436 19.9431 13681.6 -111.756 94.2245 -94.7324 13531.3 GPRESSURE: 111 -3394.86 185.759 38.4815 -30.8248 -3827.07 -90.3165 73.6942 61.7677 -4316.33 ENERGY: 111 196.0714 638.4411 1696.4823 28.7876 -199731.2310 11950.4105 9.1517 0.0000 0.0000 -185211.8863 0.0000 -185211.8863 -185211.8863 0.0000 13701.5750 -3846.0870 601161.1795 13701.5750 -3846.0870 LINE MINIMIZER BRACKET: DX 7.98542e-06 2.00007e-05 DU -0.021016 0.163267 DUDX -6756.26 -473.256 15394.5 LINE MINIMIZER REDUCING GRADIENT FROM 626246 TO 626.246 PRESSURE: 112 13829.7 11.9549 86.1065 4.94559 13622.5 -111.971 75.1551 -94.655 13627.9 GPRESSURE: 112 -3510.68 165.783 18.9073 -44.3357 -3946.4 -87.8783 54.8946 63.3752 -4236 ENERGY: 112 222.5663 644.5308 1695.3362 28.9777 -200332.6793 11890.8388 9.6442 0.0000 0.0000 -185840.7853 0.0000 -185840.7853 -185840.7853 0.0000 13693.3962 -3897.6933 601161.1795 13693.3962 -3897.6933 PRESSURE: 113 13768.4 -5.50999 66.4951 -12.5883 13560.3 -112.357 54.8062 -94.7476 13716.8 GPRESSURE: 113 -3624.97 143.483 -3.42548 -60.1401 -4065.94 -87.2505 33.2939 62.9708 -4165.53 ENERGY: 113 334.2741 667.6592 1694.4647 29.3174 -200918.1479 11839.2604 10.2103 0.0000 0.0000 -186342.9618 0.0000 -186342.9618 -186342.9618 0.0000 13681.8220 -3952.1429 601161.1795 13681.8220 -3952.1429 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.26084e+06 TO 1260.84 PRESSURE: 114 13764.8 4.19016 80.9689 -2.93098 13572.7 -111.953 69.3047 -94.3178 13626.8 GPRESSURE: 114 -3627.12 154.552 11.4466 -49.9301 -4050.25 -82.4957 45.7076 60.8358 -4281.86 ENERGY: 114 229.6250 639.6354 1695.0012 29.2646 -200958.1717 11840.0480 10.2028 0.0000 0.0000 -186514.3947 0.0000 -186514.3947 -186514.3947 0.0000 13654.7746 -3986.4097 601161.1795 13654.7746 -3986.4097 PRESSURE: 115 13759.1 12.5155 93.1142 5.35257 13582.2 -112.191 81.4737 -94.5282 13527.4 GPRESSURE: 115 -3631.74 164.213 23.5638 -41.127 -4037.39 -78.9132 55.3466 57.5762 -4408.92 ENERGY: 115 176.1249 622.0980 1695.6511 29.2796 -200998.0768 11841.0247 10.2182 0.0000 0.0000 -186623.6804 0.0000 -186623.6804 -186623.6804 0.0000 13622.9154 -4026.0160 601161.1795 13622.9154 -4026.0160 PRESSURE: 116 13751.3 19.5023 103.07 12.2955 13588.8 -113.023 91.456 -95.3328 13418.9 GPRESSURE: 116 -3638.9 172.488 33.0677 -33.7258 -4027.46 -76.5707 62.3139 53.1308 -4546.46 ENERGY: 116 171.2769 616.9295 1696.4299 29.3978 -201037.9413 11842.1760 10.2565 0.0000 0.0000 -186671.4748 0.0000 -186671.4748 -186671.4748 0.0000 13586.3316 -4070.9408 601161.1795 13586.3316 -4070.9408 PRESSURE: 117 13741.3 25.1581 110.904 17.9081 13592.6 -114.429 99.3122 -96.7126 13301.5 GPRESSURE: 117 -3648.64 179.361 40.0397 -27.7555 -4020.53 -75.558 66.636 47.43 -4694.26 ENERGY: 117 212.2306 626.4377 1697.3729 29.6967 -201077.7198 11843.5127 10.3177 0.0000 0.0000 -186658.1514 0.0000 -186658.1514 -186658.1514 0.0000 13545.1367 -4121.1431 601161.1795 13545.1367 -4121.1431 LINE MINIMIZER BRACKET: DX 0.000160725 0.000160725 DU -47.7944 13.3234 DUDX -489223 -107609 272132 PRESSURE: 118 13748.7 21.2308 105.488 14.0109 13590.2 -113.354 93.8813 -95.657 13386.6 GPRESSURE: 118 -3641.38 174.567 35.283 -31.8994 -4025.2 -76.1385 63.7986 51.6597 -4587.17 ENERGY: 118 178.3326 618.0162 1696.6774 29.4589 -201049.1571 11842.5339 10.2714 0.0000 0.0000 -186673.8668 0.0000 -186673.8668 -186673.8668 0.0000 13575.1634 -4084.5827 601161.1795 13575.1634 -4084.5827 LINE MINIMIZER BRACKET: DX 4.5394e-05 0.000115331 DU -2.39195 15.7153 DUDX -107609 -243.509 272132 LINE MINIMIZER REDUCING GRADIENT FROM 422603 TO 422.603 PRESSURE: 119 13722.5 3.50048 88.9886 -3.68598 13559.1 -118.052 77.0064 -100.266 13525.3 GPRESSURE: 119 -3695.06 153.637 15.1166 -51.5892 -4086.66 -81.4319 43.6851 45.8692 -4452.64 ENERGY: 119 197.9992 630.2610 1695.8181 28.9642 -201345.8015 11813.1532 10.5388 0.0000 0.0000 -186969.0669 0.0000 -186969.0669 -186969.0669 0.0000 13602.3267 -4078.1194 601161.1795 13602.3267 -4078.1194 LDB: ============= START OF LOAD BALANCING ============== 5.94464 LDB: ============== END OF LOAD BALANCING =============== 5.94479 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.94649 PRESSURE: 120 13694.8 -17.5633 74.0678 -24.7193 13511 -113.444 61.7132 -95.5677 13649.2 GPRESSURE: 120 -3750.89 131.681 -7.02713 -70.6588 -4164.24 -77.2684 22.5938 51.508 -4345.33 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120 CPU: 0.563767, 0.00361547/step Wall: 0.563767, 0.00361547/step, 0.00188808 hours remaining, 211.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 345.5427 671.9689 1695.6748 29.7405 -201638.8025 11786.0999 10.8667 0.0000 0.0000 -187098.9090 0.0000 -187098.9090 -187098.9090 0.0000 13618.3292 -4086.8193 601161.1795 13618.3292 -4086.8193 PRESSURE: 121 13665.4 -41.8147 60.9492 -48.9362 13446 -99.374 48.2224 -81.4073 13758 GPRESSURE: 121 -3808.89 106.13 -26.5026 -94.2892 -4256.66 -61.4006 2.70753 65.9177 -4256.02 ENERGY: 121 622.8920 741.1621 1696.7273 33.0153 -201928.0477 11761.4000 11.2550 0.0000 0.0000 -187061.5960 0.0000 -187061.5960 -187061.5960 0.0000 13623.1359 -4107.1912 601161.1795 13623.1359 -4107.1912 LINE MINIMIZER BRACKET: DX 0.000892996 0.000892996 DU -129.842 37.313 DUDX -238904 -55171.3 128334 PRESSURE: 122 13686.6 -24.142 70.1433 -31.2886 13494.3 -110.424 57.6829 -92.5219 13681.7 GPRESSURE: 122 -3767.15 124.624 -12.6413 -77.2115 -4188.87 -73.9689 16.8669 54.4257 -4317.59 ENERGY: 122 411.1431 688.8025 1695.8196 30.3338 -201721.4179 11778.8258 10.9710 0.0000 0.0000 -187105.5221 0.0000 -187105.5221 -187105.5221 0.0000 13620.8509 -4091.2037 601161.1795 13620.8509 -4091.2037 LINE MINIMIZER BRACKET: DX 0.000254075 0.000638922 DU -6.61309 43.9261 DUDX -55171.3 -3028.31 128334 PRESSURE: 123 13684.5 -25.8362 69.1772 -32.9804 13489.8 -109.546 56.6909 -91.6377 13689.7 GPRESSURE: 123 -3771.29 122.825 -14.0487 -78.8774 -4195.27 -72.9967 15.433 55.3032 -4310.93 ENERGY: 123 429.3162 693.4088 1695.8728 30.5188 -201742.2136 11777.0379 10.9980 0.0000 0.0000 -187105.0611 0.0000 -187105.0611 -187105.0611 0.0000 13621.3301 -4092.4963 601161.1795 13621.3301 -4092.4963 LINE MINIMIZER BRACKET: DX 0.000254075 6.38922e-05 DU -6.61309 0.460946 DUDX -55171.3 -3028.31 10102.4 PRESSURE: 124 13686.3 -24.3922 70.0021 -31.5388 13493.6 -110.295 57.5383 -92.3931 13682.9 GPRESSURE: 124 -3767.78 124.356 -12.8481 -77.4579 -4189.82 -73.8269 16.6553 54.5534 -4316.61 ENERGY: 124 413.7871 689.4741 1695.8270 30.3602 -201724.5264 11778.5619 10.9750 0.0000 0.0000 -187105.5412 0.0000 -187105.5412 -187105.5412 0.0000 13620.9182 -4091.3989 601161.1795 13620.9182 -4091.3989 LINE MINIMIZER BRACKET: DX 9.445e-06 5.44472e-05 DU -0.0191058 0.480052 DUDX -3028.31 -1087.38 10102.4 PRESSURE: 125 13686.1 -24.5447 69.9119 -31.6903 13493.2 -110.228 57.4452 -92.3236 13683.5 GPRESSURE: 125 -3768.12 124.195 -12.9763 -77.6067 -4190.35 -73.7514 16.527 54.6209 -4316.03 ENERGY: 125 415.3182 689.8630 1695.8313 30.3756 -201726.2730 11778.4144 10.9773 0.0000 0.0000 -187105.4932 0.0000 -187105.4932 -187105.4932 0.0000 13620.9686 -4091.4989 601161.1795 13620.9686 -4091.4989 LINE MINIMIZER BRACKET: DX 9.445e-06 5.44472e-06 DU -0.0191058 0.0479608 DUDX -3028.31 -1087.38 31.6651 LINE MINIMIZER REDUCING GRADIENT FROM 1.69627e+06 TO 1696.27 PRESSURE: 126 13673.9 -12.5462 79.3585 -19.7682 13504.1 -111.864 66.754 -93.8607 13583 GPRESSURE: 126 -3791.51 137.691 1.8519 -63.099 -4191.09 -71.7608 30.5886 53.2001 -4436.18 ENERGY: 126 282.6741 659.5921 1695.8782 29.0774 -201876.4216 11772.3570 11.0513 0.0000 0.0000 -187425.7917 0.0000 -187425.7917 -187425.7917 0.0000 13587.0259 -4139.5954 601161.1795 13587.0259 -4139.5954 PRESSURE: 127 13660.8 -1.94411 89.6361 -9.24173 13507.3 -108.384 76.894 -90.2791 13474.7 GPRESSURE: 127 -3815.93 149.954 17.0451 -49.7504 -4199.63 -64.3048 45.1788 57.1219 -4565.91 ENERGY: 127 211.1028 638.8429 1696.3076 28.5711 -202025.5336 11766.9305 11.1485 0.0000 0.0000 -187672.6303 0.0000 -187672.6303 -187672.6303 0.0000 13547.5884 -4193.8228 601161.1795 13547.5884 -4193.8228 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 449017 TO 449.017 PRESSURE: 128 13650.9 3.48128 95.632 -3.87551 13502.6 -111.766 82.7598 -93.5848 13412.1 GPRESSURE: 128 -3834.22 154.025 23.6074 -44.0376 -4215.47 -70.6767 53.5229 53.4602 -4637.45 ENERGY: 128 167.1474 621.1637 1696.4228 28.7431 -202136.7920 11762.8608 11.2299 0.0000 0.0000 -187849.2244 0.0000 -187849.2244 -187849.2244 0.0000 13521.8631 -4229.0465 601161.1795 13521.8631 -4229.0465 PRESSURE: 129 13639.8 6.72922 100.359 -0.687874 13487.3 -111.065 87.3574 -92.8102 13339.9 GPRESSURE: 129 -3854.8 156.269 27.8544 -39.9705 -4240.83 -73.6254 59.2617 52.8836 -4724.03 ENERGY: 129 192.5131 629.1472 1696.8395 29.3887 -202247.4768 11759.4070 11.3216 0.0000 0.0000 -187928.8597 0.0000 -187928.8597 -187928.8597 0.0000 13488.9966 -4273.2167 601161.1795 13488.9966 -4273.2167 PRESSURE: 130 13627.6 7.78614 103.717 0.309794 13461.3 -106.309 90.5881 -87.9769 13257.7 GPRESSURE: 130 -3877.6 156.677 29.6762 -37.6487 -4275.46 -73.1036 62.4133 55.4709 -4825.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 290.4125 660.2827 1697.4871 30.3510 -202357.6148 11756.5607 11.4237 0.0000 0.0000 -187911.0972 0.0000 -187911.0972 -187911.0972 0.0000 13448.8645 -4326.3513 601161.1795 13448.8645 -4326.3513 LINE MINIMIZER BRACKET: DX 0.000500715 0.000500715 DU -79.6353 17.7625 DUDX -256097 -62337 131493 PRESSURE: 131 13636.1 7.30707 101.589 -0.129799 13480.2 -109.995 88.5485 -91.7161 13314.8 GPRESSURE: 131 -3861.83 156.604 28.7107 -39.0398 -4250.84 -73.8473 60.5583 53.3513 -4754.82 ENERGY: 131 215.6656 636.6525 1697.0228 29.6650 -202282.6004 11758.4352 11.3530 0.0000 0.0000 -187933.8063 0.0000 -187933.8063 -187933.8063 0.0000 13477.0084 -4289.1630 601161.1795 13477.0084 -4289.1630 LINE MINIMIZER BRACKET: DX 0.000159557 0.000341157 DU -4.94653 22.7091 DUDX -62337 -622.087 131493 PRESSURE: 132 13635.2 7.39944 101.824 -0.0422281 13478.5 -109.708 88.7728 -91.4213 13309.3 GPRESSURE: 132 -3863.38 156.651 28.8525 -38.8652 -4253.13 -73.8386 60.7893 53.5015 -4761.61 ENERGY: 132 221.5854 638.5596 1697.0648 29.7280 -202290.1722 11758.2288 11.3598 0.0000 0.0000 -187933.6458 0.0000 -187933.6458 -187933.6458 0.0000 13474.3361 -4292.7050 601161.1795 13474.3361 -4292.7050 LINE MINIMIZER BRACKET: DX 0.000159557 3.41157e-05 DU -4.94653 0.160453 DUDX -62337 -622.087 12592.9 PRESSURE: 133 13636 7.32165 101.605 -0.115721 13480 -109.974 88.5617 -91.6942 13314.3 GPRESSURE: 133 -3861.98 156.615 28.7179 -39.0192 -4251.06 -73.8514 60.572 53.3602 -4755.49 ENERGY: 133 216.2421 636.8384 1697.0269 29.6712 -202283.3298 11758.4151 11.3537 0.0000 0.0000 -187933.7824 0.0000 -187933.7824 -187933.7824 0.0000 13476.7492 -4289.5094 601161.1795 13476.7492 -4289.5094 LINE MINIMIZER BRACKET: DX 0.000159557 3.41157e-06 DU -4.94653 0.0238618 DUDX -62337 -622.087 698.977 PRESSURE: 134 13636.1 7.3099 101.588 -0.127853 13480.1 -109.991 88.5459 -91.7111 13314.7 GPRESSURE: 134 -3861.84 156.607 28.7089 -39.0372 -4250.87 -73.8454 60.5548 53.3546 -4754.89 ENERGY: 134 215.7230 636.6709 1697.0232 29.6656 -202282.6764 11758.4338 11.3531 0.0000 0.0000 -187933.8069 0.0000 -187933.8069 -187933.8069 0.0000 13476.9821 -4289.1986 601161.1795 13476.9821 -4289.1986 LINE MINIMIZER BRACKET: DX 3.41157e-07 3.07042e-06 DU -0.000580917 0.0244427 DUDX -622.087 -490.425 698.977 PRESSURE: 135 13636.1 7.30926 101.592 -0.128377 13480.1 -109.991 88.5501 -91.7114 13314.7 GPRESSURE: 135 -3861.86 156.607 28.712 -39.0359 -4250.89 -73.8478 60.562 53.3542 -4754.95 ENERGY: 135 215.7748 636.6876 1697.0236 29.6662 -202282.7472 11758.4332 11.3531 0.0000 0.0000 -187933.8087 0.0000 -187933.8087 -187933.8087 0.0000 13476.9579 -4289.2307 601161.1795 13476.9579 -4289.2307 LINE MINIMIZER BRACKET: DX 3.07042e-07 2.76338e-06 DU -0.00183657 0.0262793 DUDX -490.425 -371.539 698.977 LINE MINIMIZER REDUCING GRADIENT FROM 558589 TO 558.589 PRESSURE: 136 13597.7 -1.90852 84.4705 -9.35552 13446.5 -101.951 70.7862 -83.5071 13439.5 GPRESSURE: 136 -3943.05 140.564 3.90533 -45.4412 -4326.82 -64.2989 33.8919 56.2892 -4650.2 ENERGY: 136 249.1284 641.9402 1695.8685 30.2766 -202776.9277 11727.2212 11.8345 0.0000 0.0000 -188420.6583 0.0000 -188420.6583 -188420.6583 0.0000 13494.5664 -4306.6905 601161.1795 13494.5664 -4306.6905 PRESSURE: 137 13558.2 -15.4851 66.7011 -22.9439 13401.9 -93.1281 52.3732 -74.524 13556.3 GPRESSURE: 137 -4025.78 118.792 -23.6938 -57.7996 -4413.34 -58.3393 4.84911 56.2629 -4555.78 ENERGY: 137 390.9899 669.2795 1695.0587 31.3312 -203260.8522 11701.8722 12.3909 0.0000 0.0000 -188759.9298 0.0000 -188759.9298 -188759.9298 0.0000 13505.4521 -4331.6326 601161.1795 13505.4521 -4331.6326 PRESSURE: 138 13517.8 -33.1976 48.3505 -40.6658 13346.6 -83.3344 33.3798 -64.5693 13665.4 GPRESSURE: 138 -4109.59 91.2968 -53.3089 -76.2701 -4511.29 -55.2921 -25.7003 54.1432 -4470.3 ENERGY: 138 639.3931 719.5035 1694.7078 33.1226 -203733.8881 11682.6193 13.0223 0.0000 0.0000 -188951.5196 0.0000 -188951.5196 -188951.5196 0.0000 13509.9002 -4363.7288 601161.1795 13509.9002 -4363.7288 PRESSURE: 139 13476.5 -54.7229 29.5427 -62.2012 13281.3 -72.3875 13.9285 -53.4621 13766.9 GPRESSURE: 139 -4194.26 58.3956 -84.2693 -100.963 -4621.56 -54.3426 -57.0441 50.9546 -4392.97 ENERGY: 139 991.2952 794.5498 1695.0773 36.3954 -204195.8465 11669.7464 13.7286 0.0000 0.0000 -188995.0538 0.0000 -188995.0538 -188995.0538 0.0000 13508.2304 -4402.9309 601161.1795 13508.2304 -4402.9309 PRESSURE: 140 13434.2 -79.519 10.4505 -87.0074 13207.3 -60.0592 -5.80739 -40.9746 13861.2 GPRESSURE: 140 -4282.21 14.8587 -114.304 -136.859 -4749.41 -57.9269 -90.2657 46.7907 -4335.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 1441.5433 899.4899 1696.9646 43.6521 -204646.2750 11663.6480 14.5100 0.0000 0.0000 -188886.4671 0.0000 -188886.4671 -188886.4671 0.0000 13500.9209 -4455.8310 601161.1795 13500.9209 -4455.8310 LINE MINIMIZER BRACKET: DX 0.00100395 0.00100395 DU -43.5342 108.587 DUDX -130180 6290.59 144143 PRESSURE: 141 13480.7 -52.3581 31.3776 -59.8338 13288.5 -73.6354 15.8273 -54.7245 13757 GPRESSURE: 141 -4187.86 56.3061 -78.8482 -102.014 -4612.66 -56.2532 -54.4871 51.7417 -4411.13 ENERGY: 141 951.0809 785.3694 1694.9891 35.9448 -204149.8974 11670.7298 13.6546 0.0000 0.0000 -188998.1288 0.0000 -188998.1288 -188998.1288 0.0000 13508.7116 -4403.8801 601161.1795 13508.7116 -4403.8801 LINE MINIMIZER BRACKET: DX 0.000903556 0.000100395 DU -46.6092 3.07504 DUDX -130180 -7195.21 6290.59 PRESSURE: 142 13480.2 -52.5887 31.1887 -60.065 13287.8 -73.5227 15.6328 -54.6108 13758 GPRESSURE: 142 -4188.72 55.9566 -79.1628 -102.286 -4613.81 -56.2537 -54.8023 51.7061 -4410.37 ENERGY: 142 955.0095 786.2296 1694.9969 35.9871 -204154.4593 11670.6305 13.6620 0.0000 0.0000 -188997.9437 0.0000 -188997.9437 -188997.9437 0.0000 13508.6731 -4404.2994 601161.1795 13508.6731 -4404.2994 LINE MINIMIZER BRACKET: DX 0.000903556 1.00395e-05 DU -46.6092 0.185097 DUDX -130180 -7195.21 -5836.15 PRESSURE: 143 13480.7 -52.3584 31.3773 -59.8338 13288.5 -73.6354 15.8274 -54.7242 13757 GPRESSURE: 143 -4187.86 56.3059 -78.8484 -102.014 -4612.66 -56.2532 -54.4871 51.7419 -4411.13 ENERGY: 143 951.0808 785.3694 1694.9891 35.9448 -204149.8974 11670.7299 13.6546 0.0000 0.0000 -188998.1288 0.0000 -188998.1288 -188998.1288 0.0000 13508.7116 -4403.8802 601161.1795 13508.7116 -4403.8802 LINE MINIMIZER REDUCING GRADIENT FROM 3.71943e+06 TO 3719.43 PRESSURE: 144 13472.2 -33.671 58.7683 -41.2885 13324.1 -88.8241 43.1682 -69.7875 13486 GPRESSURE: 144 -4204.6 82.3399 -41.685 -81.0248 -4585.63 -65.0217 -18.9866 38.3491 -4739.79 ENERGY: 144 538.0615 726.1640 1695.7966 32.8250 -204329.8582 11674.8256 13.5672 0.0000 0.0000 -189648.6182 0.0000 -189648.6182 -189648.6182 0.0000 13427.4638 -4510.0088 601161.1795 13427.4638 -4510.0088 PRESSURE: 145 13456 -18.9167 87.3831 -26.673 13343.2 -101.344 71.7339 -82.1798 13186.9 GPRESSURE: 145 -4229.78 104.407 -4.50844 -63.9029 -4575 -71.9459 17.4334 27.4149 -5098.21 ENERGY: 145 339.8934 694.4712 1697.7473 31.5003 -204508.2620 11681.6092 13.6770 0.0000 0.0000 -190049.3638 0.0000 -190049.3638 -190049.3638 0.0000 13328.6812 -4634.3330 601161.1795 13328.6812 -4634.3330 PRESSURE: 146 13432 -8.25184 117.052 -16.1466 13345.4 -111.328 101.352 -92.0375 12859.6 GPRESSURE: 146 -4263.06 122.486 33.0946 -50.6205 -4580.94 -76.6604 54.9079 19.0691 -5485.57 ENERGY: 146 356.6773 690.6062 1700.5452 31.1749 -204684.9186 11690.9509 13.9840 0.0000 0.0000 -190200.9802 0.0000 -190200.9802 -190200.9802 0.0000 13212.3342 -4776.5192 601161.1795 13212.3342 -4776.5192 PRESSURE: 147 13400.4 -1.7829 147.634 -9.8177 13330.5 -118.952 131.884 -99.5364 12504.3 GPRESSURE: 147 -4304.26 136.548 71.2728 -41.1776 -4603.62 -79.0607 93.4001 13.2378 -5901.44 ENERGY: 147 588.0195 715.1583 1704.0433 31.5284 -204860.0287 11702.9195 14.4884 0.0000 0.0000 -190103.8713 0.0000 -190103.8713 -190103.8713 0.0000 13078.3936 -4936.4415 601161.1795 13078.3936 -4936.4415 LINE MINIMIZER BRACKET: DX 0.00021353 0.00021353 DU -151.616 97.1089 DUDX -1.2928e+06 -127719 1.03676e+06 PRESSURE: 148 13428.9 -7.33716 120.362 -15.247 13344.6 -112.286 104.656 -92.9814 12822 GPRESSURE: 148 -4267.19 124.226 37.2511 -49.3978 -4582.6 -77.0507 59.0787 18.3011 -5529.79 ENERGY: 148 371.5795 691.8987 1700.8962 31.1835 -204704.2040 11692.1353 14.0297 0.0000 0.0000 -190202.4810 0.0000 -190202.4810 -190202.4810 0.0000 13198.5026 -4793.1946 601161.1795 13198.5026 -4793.1946 LINE MINIMIZER BRACKET: DX 2.34094e-05 0.00019012 DU -1.50076 98.6096 DUDX -127719 -49.9231 1.03676e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.41708e+06 TO 1417.08 PRESSURE: 149 13434.2 -17.5008 110.117 -25.3375 13353.6 -107.129 94.1508 -87.8055 13040.9 GPRESSURE: 149 -4279.36 115.223 31.5077 -55.9883 -4592.2 -61.0339 52.6133 31.1868 -5286.6 ENERGY: 149 224.0605 665.0927 1699.2583 29.4860 -204845.7623 11679.8497 14.0876 0.0000 0.0000 -190533.9274 0.0000 -190533.9274 -190533.9274 0.0000 13276.2368 -4719.3857 601161.1795 13276.2368 -4719.3857 PRESSURE: 150 13436.3 -28.6118 98.8029 -36.3749 13353.2 -97.4592 82.573 -78.1152 13242 GPRESSURE: 150 -4295.13 105.293 24.5718 -63.7564 -4610.82 -41.2279 44.7196 48.0816 -5063 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 193.8767 660.0221 1698.0362 28.2798 -204986.3983 11668.9736 14.2287 0.0000 0.0000 -190722.9812 0.0000 -190722.9812 -190722.9812 0.0000 13343.8441 -4656.3185 601161.1795 13343.8441 -4656.3185 PRESSURE: 151 13435.2 -40.6547 86.3152 -48.3447 13343.7 -83.414 69.824 -64.0508 13425.3 GPRESSURE: 151 -4314.52 94.4588 16.2418 -72.6656 -4638.1 -17.9029 35.3521 68.8805 -4858.83 ENERGY: 151 281.4736 676.0802 1697.1746 27.4243 -205126.0192 11659.6327 14.4530 0.0000 0.0000 -190769.7808 0.0000 -190769.7808 -190769.7808 0.0000 13401.3837 -4603.8146 601161.1795 13401.3837 -4603.8146 PRESSURE: 152 13430.8 -53.5578 72.6171 -61.1757 13325.4 -65.1815 55.8648 -45.7961 13590.7 GPRESSURE: 152 -4337.6 82.8028 6.38178 -82.7594 -4673.53 8.32009 24.5289 93.4414 -4673.95 ENERGY: 152 486.8641 713.1460 1696.6447 26.8707 -205264.6720 11652.1264 14.7604 0.0000 0.0000 -190674.2597 0.0000 -190674.2597 -190674.2597 0.0000 13448.9821 -4561.6935 601161.1795 13448.9821 -4561.6935 LINE MINIMIZER BRACKET: DX 0.000287055 0.000287055 DU -46.7996 95.5212 DUDX -411166 83672.6 579449 PRESSURE: 153 13435.6 -38.5484 88.5124 -46.2512 13345.9 -86.0995 72.0655 -66.7384 13395.5 GPRESSURE: 153 -4310.97 96.3546 17.7559 -71.0683 -4632.89 -22.0791 37.0347 65.0744 -4892.09 ENERGY: 153 258.3149 671.8673 1697.2971 27.5474 -205102.4229 11661.0923 14.4091 0.0000 0.0000 -190771.8949 0.0000 -190771.8949 -190771.8949 0.0000 13392.3258 -4611.9819 601161.1795 13392.3258 -4611.9819 LINE MINIMIZER BRACKET: DX 0.000238377 4.86787e-05 DU -48.9137 2.1141 DUDX -411166 -335.489 83672.6 LINE MINIMIZER REDUCING GRADIENT FROM 457132 TO 457.132 PRESSURE: 154 13400.2 -32.6949 99.8725 -40.5622 13304.9 -107.907 83.1464 -88.3926 13125.5 GPRESSURE: 154 -4364.56 105.313 27.6353 -61.6064 -4694.99 -57.7789 53.2015 46.6193 -5220.95 ENERGY: 154 216.8195 677.1234 1698.8259 28.8598 -205408.3925 11669.6656 14.7076 0.0000 0.0000 -191102.3907 0.0000 -191102.3907 -191102.3907 0.0000 13276.8763 -4760.1655 601161.1795 13276.8763 -4760.1655 PRESSURE: 155 13357.9 -32.8826 111.986 -40.9168 13243.2 -125.77 94.9805 -106.101 12836.4 GPRESSURE: 155 -4426.3 107.275 39.4733 -59.3643 -4778.41 -90.724 71.3283 30.841 -5576.16 ENERGY: 155 359.6977 721.1211 1701.2654 31.1865 -205710.5585 11681.4139 15.1510 0.0000 0.0000 -191200.7230 0.0000 -191200.7230 -191200.7230 0.0000 13145.8256 -4926.9582 601161.1795 13145.8256 -4926.9582 PRESSURE: 156 13308.8 -39.0128 124.698 -47.212 13161.3 -139.974 107.413 -120.152 12527.9 GPRESSURE: 156 -4495.7 102.144 53.4741 -64.6549 -4882.83 -119.434 91.9616 19.3291 -5956.82 ENERGY: 156 686.1580 803.8813 1704.6447 34.4304 -206008.7821 11696.5287 15.7393 0.0000 0.0000 -191067.3998 0.0000 -191067.3998 -191067.3998 0.0000 12999.3291 -5111.7829 601161.1795 12999.3291 -5111.7829 LINE MINIMIZER BRACKET: DX 0.000977131 0.000977131 DU -98.3323 133.323 DUDX -219211 16886.9 249201 PRESSURE: 157 13362.4 -32.5731 110.729 -40.5911 13250.3 -124.216 93.752 -104.563 12866.2 GPRESSURE: 157 -4419.76 107.425 38.1939 -59.2532 -4769.1 -87.5625 69.3851 32.2008 -5539.4 ENERGY: 157 337.0328 714.6517 1700.9755 30.9104 -205680.5101 11680.0777 15.1001 0.0000 0.0000 -191201.7620 0.0000 -191201.7620 -191201.7620 0.0000 13159.6264 -4909.4229 601161.1795 13159.6264 -4909.4229 LINE MINIMIZER BRACKET: DX 0.000879418 9.77131e-05 DU -99.3713 1.03897 DUDX -219211 -6755.91 16886.9 PRESSURE: 158 13361.5 -32.6261 110.972 -40.646 13248.9 -124.53 93.9881 -104.874 12860.4 GPRESSURE: 158 -4421.02 107.405 38.4434 -59.2688 -4770.89 -88.1723 69.7568 31.9274 -5546.52 ENERGY: 158 341.2729 715.8141 1701.0301 30.9630 -205686.3706 11680.3333 15.1099 0.0000 0.0000 -191201.8472 0.0000 -191201.8472 -191201.8472 0.0000 13156.9536 -4912.8123 601161.1795 13156.9536 -4912.8123 LINE MINIMIZER BRACKET: DX 1.89819e-05 7.87312e-05 DU -0.085278 1.12424 DUDX -6755.91 -2191.89 16886.9 PRESSURE: 159 13361.1 -32.6506 111.078 -40.6719 13248.4 -124.674 94.0914 -105.017 12858 GPRESSURE: 159 -4421.56 107.392 38.5527 -59.2779 -4771.64 -88.4395 69.9168 31.8001 -5549.48 ENERGY: 159 343.0519 716.3005 1701.0529 30.9850 -205688.8380 11680.4346 15.1139 0.0000 0.0000 -191201.8991 0.0000 -191201.8991 -191201.8991 0.0000 13155.8334 -4914.2288 601161.1795 13155.8334 -4914.2288 LINE MINIMIZER BRACKET: DX 7.87312e-06 7.08581e-05 DU -0.0519033 1.17615 DUDX -2191.89 -299.077 16886.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.39686e+06 TO 1396.86 PRESSURE: 160 13372.4 -23.4394 97.9882 -31.3912 13289.9 -107.213 80.6633 -87.5683 13055.9 GPRESSURE: 160 -4428.28 112.154 24.9335 -48.3628 -4748.68 -57.301 45.5056 39.0433 -5344.41 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 160 CPU: 0.698994, 0.00338066/step Wall: 0.698993, 0.00338066/step, 0.00172789 hours remaining, 211.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 217.8339 685.6176 1699.3199 30.4046 -205880.6767 11670.3103 15.2563 0.0000 0.0000 -191561.9340 0.0000 -191561.9340 -191561.9340 0.0000 13239.3802 -4840.4560 601161.1795 13239.3802 -4840.4560 PRESSURE: 161 13379.6 -19.112 86.2182 -26.9932 13316 -87.2033 68.5545 -67.5701 13242.8 GPRESSURE: 161 -4437.59 110.18 10.2401 -42.6218 -4740.06 -26.0352 22.3015 50.3402 -5152.96 ENERGY: 161 216.0271 673.6842 1697.8332 30.0363 -206070.8916 11661.9046 15.4831 0.0000 0.0000 -191775.9232 0.0000 -191775.9232 -191775.9232 0.0000 13312.7962 -4776.8692 601161.1795 13312.7962 -4776.8692 PRESSURE: 162 13383 -19.7567 75.7855 -27.5666 13326.5 -64.6839 57.7806 -45.067 13418.7 GPRESSURE: 162 -4451.45 102.776 -3.94247 -42.4274 -4747.52 5.82843 -0.360264 62.4375 -4976.15 ENERGY: 162 337.9770 679.6239 1696.6335 29.9238 -206259.4415 11655.1577 15.7944 0.0000 0.0000 -191844.3312 0.0000 -191844.3312 -191844.3312 0.0000 13376.0500 -4725.0397 601161.1795 13376.0500 -4725.0397 PRESSURE: 163 13382.3 -25.4157 66.6657 -33.1545 13321.5 -39.8216 48.3226 -20.2165 13583.7 GPRESSURE: 163 -4469.95 89.7876 -17.6039 -47.9381 -4771.39 37.765 -22.5587 74.8033 -4813.33 ENERGY: 163 582.8088 703.4013 1695.7937 30.1079 -206446.2273 11650.0614 16.1902 0.0000 0.0000 -191767.8639 0.0000 -191767.8639 -191767.8639 0.0000 13429.1800 -4684.8885 601161.1795 13429.1800 -4684.8885 LINE MINIMIZER BRACKET: DX 0.000310365 0.000310365 DU -68.408 76.4674 DUDX -455648 10195.8 470611 PRESSURE: 164 13382.8 -19.4627 76.7785 -27.2806 13326.2 -67.0324 58.8086 -47.4129 13401.6 GPRESSURE: 164 -4449.86 103.771 -2.54665 -42.1922 -4746.05 2.61445 1.91049 61.2502 -4993.15 ENERGY: 164 320.1806 678.2341 1696.7362 29.9212 -206240.6534 11655.7520 15.7595 0.0000 0.0000 -191844.0698 0.0000 -191844.0698 -191844.0698 0.0000 13370.1755 -4729.6907 601161.1795 13370.1755 -4729.6907 LINE MINIMIZER BRACKET: DX 3.10365e-05 0.000310365 DU -0.261434 76.4674 DUDX -36396.7 10195.8 470611 PRESSURE: 165 13382.9 -19.6673 76.063 -27.4793 13326.5 -65.322 58.0679 -45.7016 13414 GPRESSURE: 165 -4451.02 103.06 -3.56349 -42.3582 -4747.09 4.93729 0.280856 62.1437 -4980.78 ENERGY: 165 332.9471 679.2227 1696.6593 29.9219 -206254.2987 11655.3216 15.7848 0.0000 0.0000 -191844.4412 0.0000 -191844.4412 -191844.4412 0.0000 13374.4489 -4726.2962 601161.1795 13374.4489 -4726.2962 LINE MINIMIZER BRACKET: DX 2.25388e-05 8.49772e-06 DU -0.371356 0.109922 DUDX -36396.7 -2709.82 10195.8 PRESSURE: 166 13382.9 -19.6814 76.0365 -27.4935 13326.5 -65.2542 58.04 -45.6354 13414.5 GPRESSURE: 166 -4451.05 103.025 -3.59865 -42.3692 -4747.13 5.02387 0.217984 62.1798 -4980.3 ENERGY: 166 333.4412 679.2618 1696.6565 29.9220 -206254.7814 11655.3096 15.7857 0.0000 0.0000 -191844.4047 0.0000 -191844.4047 -191844.4047 0.0000 13374.6197 -4726.1590 601161.1795 13374.6197 -4726.1590 LINE MINIMIZER BRACKET: DX 2.25388e-05 8.49772e-07 DU -0.371356 0.0364653 DUDX -36396.7 -2709.82 -1440.37 PRESSURE: 167 13382.9 -19.6674 76.0631 -27.4793 13326.5 -65.322 58.068 -45.7017 13414 GPRESSURE: 167 -4451.02 103.06 -3.56337 -42.3582 -4747.09 4.93729 0.280959 62.1436 -4980.78 ENERGY: 167 332.9471 679.2227 1696.6593 29.9219 -206254.2987 11655.3216 15.7848 0.0000 0.0000 -191844.4413 0.0000 -191844.4413 -191844.4413 0.0000 13374.4491 -4726.2961 601161.1795 13374.4491 -4726.2961 LINE MINIMIZER REDUCING GRADIENT FROM 1.02012e+06 TO 1020.12 PRESSURE: 168 13364.8 -32.552 84.4578 -40.4163 13301.8 -87.9487 66.2779 -68.2742 13301.5 GPRESSURE: 168 -4489.52 88.2751 2.56684 -61.4998 -4795.44 -27.149 13.5013 41.8549 -5121.17 ENERGY: 168 223.1322 667.5802 1697.2218 29.3361 -206477.8300 11663.1279 15.9969 0.0000 0.0000 -192181.4349 0.0000 -192181.4349 -192181.4349 0.0000 13322.6780 -4802.0457 601161.1795 13322.6780 -4802.0457 PRESSURE: 169 13344 -49.0214 93.5095 -56.9365 13262.9 -104.849 75.1476 -85.1206 13182.7 GPRESSURE: 169 -4531.72 69.5482 7.13653 -84.6564 -4857.43 -56.3167 25.2578 24.4654 -5273.57 ENERGY: 169 205.1078 674.5848 1698.0944 29.2559 -206699.1666 11672.5396 16.2452 0.0000 0.0000 -192403.3389 0.0000 -192403.3389 -192403.3389 0.0000 13263.1845 -4887.5732 601161.1795 13263.1845 -4887.5732 PRESSURE: 170 13320.6 -69.0474 103.104 -77.0123 13209.9 -116.115 84.5597 -96.3325 13057.5 GPRESSURE: 170 -4577.29 47.4119 10.3888 -111.24 -4932.48 -81.6044 35.7438 10.906 -5438.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 278.8426 700.4411 1699.2649 29.6289 -206918.2282 11683.5623 16.5298 0.0000 0.0000 -192509.9587 0.0000 -192509.9587 -192509.9587 0.0000 13196.0111 -4982.8166 601161.1795 13196.0111 -4982.8166 PRESSURE: 171 13294.7 -92.6085 113.146 -100.626 13143.2 -121.915 94.4172 -102.078 12925.8 GPRESSURE: 171 -4625.94 22.2605 12.7107 -140.824 -5020.29 -102.049 45.3091 2.13386 -5616.68 ENERGY: 171 443.5900 745.6365 1700.7602 30.4099 -207134.9753 11696.2405 16.8506 0.0000 0.0000 -192501.4875 0.0000 -192501.4875 -192501.4875 0.0000 13121.2147 -5087.6357 601161.1795 13121.2147 -5087.6357 LINE MINIMIZER BRACKET: DX 0.00038665 0.00038665 DU -106.62 8.47113 DUDX -425268 -128023 165379 PRESSURE: 172 13309.9 -78.6711 107.335 -86.6597 13183.2 -119.255 88.7114 -99.4487 13002 GPRESSURE: 172 -4597.68 37.0193 11.5024 -123.51 -4968.4 -90.9321 39.9128 6.51927 -5513.05 ENERGY: 172 338.0762 717.1965 1699.8591 29.9150 -207010.9969 11688.7778 16.6623 0.0000 0.0000 -192520.5099 0.0000 -192520.5099 -192520.5099 0.0000 13165.0238 -5026.3771 601161.1795 13165.0238 -5026.3771 LINE MINIMIZER BRACKET: DX 0.000165075 0.000221575 DU -10.5512 19.0224 DUDX -128023 -2362.68 165379 PRESSURE: 173 13308.4 -80.014 107.909 -88.0045 13179.4 -119.609 89.2766 -99.7977 12994.5 GPRESSURE: 173 -4600.46 35.5823 11.6318 -125.199 -4973.4 -92.1316 40.463 5.99473 -5523.23 ENERGY: 173 347.2906 719.7391 1699.9437 29.9589 -207023.4527 11689.4945 16.6806 0.0000 0.0000 -192520.3452 0.0000 -192520.3452 -192520.3452 0.0000 13160.7521 -5032.3661 601161.1795 13160.7521 -5032.3661 LINE MINIMIZER BRACKET: DX 0.000165075 2.21575e-05 DU -10.5512 0.164733 DUDX -128023 -2362.68 14483.3 PRESSURE: 174 13309.7 -78.8427 107.404 -86.8312 13182.7 -119.3 88.7783 -99.4912 13001.1 GPRESSURE: 174 -4598.02 36.8355 11.5159 -123.723 -4969.01 -91.0803 39.9793 6.45588 -5514.29 ENERGY: 174 339.1713 717.4988 1699.8693 29.9203 -207012.5416 11688.8584 16.6645 0.0000 0.0000 -192520.5591 0.0000 -192520.5591 -192520.5591 0.0000 13164.5010 -5027.1074 601161.1795 13164.5010 -5027.1074 LINE MINIMIZER BRACKET: DX 2.6717e-06 1.94858e-05 DU -0.0491682 0.213902 DUDX -2362.68 -331.522 14483.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.42817e+06 TO 1428.17 PRESSURE: 175 13305.4 -59.4463 101.93 -67.4475 13238 -111.393 82.8793 -91.5193 12989.3 GPRESSURE: 175 -4632.89 56.6604 11.8254 -97.3768 -4937.89 -69.8599 34.2705 11.4095 -5549.58 ENERGY: 175 232.5987 695.8194 1699.6850 29.3565 -207344.9331 11698.4685 17.0931 0.0000 0.0000 -192971.9120 0.0000 -192971.9120 -192971.9120 0.0000 13177.5632 -5040.1194 601161.1795 13177.5632 -5040.1194 PRESSURE: 176 13302 -43.9615 98.0868 -51.9756 13274.4 -92.648 78.6106 -72.7108 12971.4 GPRESSURE: 176 -4667.32 72.6837 11.0499 -74.9635 -4923.93 -40.1826 27.6437 25.15 -5597.04 ENERGY: 176 231.8897 693.0191 1699.6870 29.0820 -207672.1117 11711.5155 17.5335 0.0000 0.0000 -193289.3849 0.0000 -193289.3849 -193289.3849 0.0000 13182.5873 -5062.7644 601161.1795 13182.5873 -5062.7644 PRESSURE: 177 13299.4 -32.4159 95.9289 -40.4433 13292 -62.9982 76.0264 -42.9949 12947.6 GPRESSURE: 177 -4701.4 84.4022 9.14677 -56.9402 -4927.64 -3.07677 20.0448 46.6019 -5655.77 ENERGY: 177 336.1342 709.3478 1699.8997 29.1015 -207993.7996 11728.0527 17.9859 0.0000 0.0000 -193473.2778 0.0000 -193473.2778 -193473.2778 0.0000 13179.6749 -5094.9375 601161.1795 13179.6749 -5094.9375 PRESSURE: 178 13297.7 -24.7517 95.4812 -32.7917 13291 -22.5338 75.1544 -2.46574 12918.1 GPRESSURE: 178 -4735.18 91.4109 6.28385 -43.698 -4949.69 40.6481 11.6587 74.921 -5724.49 ENERGY: 178 542.6170 746.4617 1700.3822 29.4503 -208309.9560 11748.1872 18.4502 0.0000 0.0000 -193524.4075 0.0000 -193524.4075 -193524.4075 0.0000 13168.9337 -5136.4542 601161.1795 13168.9337 -5136.4542 PRESSURE: 179 13297.1 -20.8444 96.7148 -28.8978 13272 28.6193 75.9633 48.7533 12883 GPRESSURE: 179 -4768.52 93.4349 2.79898 -35.4844 -4990.52 90.6571 2.82181 109.741 -5801.57 ENERGY: 179 846.5517 807.8042 1701.2580 30.2286 -208620.2898 11772.0594 18.9263 0.0000 0.0000 -193443.4616 0.0000 -193443.4616 -193443.4616 0.0000 13150.6778 -5186.8711 601161.1795 13150.6778 -5186.8711 LINE MINIMIZER BRACKET: DX 0.000362972 0.000362972 DU -51.1297 80.9459 DUDX -319653 44291.6 401840 PRESSURE: 180 13297.9 -25.4424 95.4414 -33.4815 13292.1 -27.9399 75.165 -7.87814 12921.9 GPRESSURE: 180 -4732.66 90.8403 6.40452 -44.8045 -4948.88 34.3851 16.2626 70.7511 -5718.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 512.4140 740.5128 1700.3007 29.3859 -208272.3478 11745.5789 18.3940 0.0000 0.0000 -193525.7615 0.0000 -193525.7615 -193525.7615 0.0000 13170.6487 -5133.4393 601161.1795 13170.6487 -5133.4393 LINE MINIMIZER BRACKET: DX 0.000319558 4.34138e-05 DU -52.4837 1.35404 DUDX -319653 419.144 44291.6 LINE MINIMIZER REDUCING GRADIENT FROM 2.3474e+06 TO 2347.4 PRESSURE: 181 13288.7 -43.9337 92.7966 -51.9832 13277.4 -54.8618 71.8284 -34.7145 13080.5 GPRESSURE: 181 -4779.05 72.7946 12.1581 -60.8595 -5006.27 9.96681 23.4061 58.7226 -5560.23 ENERGY: 181 309.6295 715.3377 1698.9311 28.5634 -208725.7324 11773.3901 19.0672 0.0000 0.0000 -194180.8135 0.0000 -194180.8135 -194180.8135 0.0000 13215.5468 -5115.1826 601161.1795 13215.5468 -5115.1826 PRESSURE: 182 13280.5 -68.3363 92.8498 -76.3964 13237.5 -68.0247 71.1886 -47.7917 13233.6 GPRESSURE: 182 -4824.72 47.6634 18.346 -84.1009 -5088.19 -5.24292 30.9379 56.3451 -5409.2 ENERGY: 182 259.1065 716.0783 1698.2846 28.4940 -209166.7629 11810.0103 19.7851 0.0000 0.0000 -194635.0042 0.0000 -194635.0042 -194635.0042 0.0000 13250.5470 -5107.3703 601161.1795 13250.5470 -5107.3703 PRESSURE: 183 13273.5 -98.1598 95.6072 -106.228 13174 -67.2678 73.2535 -46.9507 13381.1 GPRESSURE: 183 -4869.22 17.0345 24.474 -113.194 -5190.38 -11.0476 38.4931 64.1382 -5267.39 ENERGY: 183 359.4977 743.9851 1698.4101 29.2182 -209595.1341 11856.6002 20.5479 0.0000 0.0000 -194886.8750 0.0000 -194886.8750 -194886.8750 0.0000 13276.2291 -5108.9945 601161.1795 13276.2291 -5108.9945 PRESSURE: 184 13268.4 -132.569 101.095 -140.648 13089.9 -52.4728 78.0495 -32.07 13523.2 GPRESSURE: 184 -4911.72 -16.5705 30.1986 -146.112 -5306.09 -7.25572 45.954 83.0422 -5136.03 ENERGY: 184 606.2075 802.8137 1699.4942 30.7772 -210010.2258 11915.2136 21.3554 0.0000 0.0000 -194934.3643 0.0000 -194934.3643 -194934.3643 0.0000 13293.8049 -5117.9446 601161.1795 13293.8049 -5117.9446 PRESSURE: 185 13265.9 -170.156 109.508 -178.246 12989.5 -23.4245 85.7689 -2.93655 13660.3 GPRESSURE: 185 -4951.11 -48.8752 35.1503 -179.636 -5423.77 5.95077 53.5532 114.756 -5016.49 ENERGY: 185 991.7080 898.6060 1701.9716 33.2021 -210411.8220 11989.4685 22.2077 0.0000 0.0000 -194774.6581 0.0000 -194774.6581 -194774.6581 0.0000 13305.2537 -5130.4576 601161.1795 13305.2537 -5130.4576 LINE MINIMIZER BRACKET: DX 0.000324426 0.000324426 DU -47.4893 159.706 DUDX -460495 171072 810270 PRESSURE: 186 13269.6 -122.884 99.3203 -130.961 13114.5 -57.9147 76.4597 -37.5346 13485.4 GPRESSURE: 186 -4900.47 -7.39728 28.7592 -136.941 -5274.02 -9.16117 44.0085 76.7557 -5170.2 ENERGY: 186 525.4847 783.1734 1699.0854 30.2585 -209899.5025 11898.0563 21.1334 0.0000 0.0000 -194942.3107 0.0000 -194942.3107 -194942.3107 0.0000 13289.8040 -5114.8970 601161.1795 13289.8040 -5114.8970 LINE MINIMIZER BRACKET: DX 0.000237011 8.74153e-05 DU -55.4357 7.94644 DUDX -460495 -452.643 171072 LINE MINIMIZER REDUCING GRADIENT FROM 2.37575e+06 TO 2375.75 PRESSURE: 187 13272 -97.3014 101.018 -105.49 13195 -72.0956 77.6929 -51.64 13294 GPRESSURE: 187 -4922.14 14.6661 30.101 -104.008 -5224.32 -11.247 39.9068 52.6454 -5433.19 ENERGY: 187 310.7298 756.4863 1700.6588 30.8636 -210274.2985 11947.7206 21.7056 0.0000 0.0000 -195506.1339 0.0000 -195506.1339 -195506.1339 0.0000 13253.6662 -5193.2171 601161.1795 13253.6662 -5193.2171 PRESSURE: 188 13275.5 -72.7256 104.626 -81.0271 13263.6 -76.2056 80.8373 -55.67 13091.1 GPRESSURE: 188 -4942.88 36.2164 30.7205 -72.4514 -5181.65 -8.80693 35.8494 35.0625 -5710.24 ENERGY: 188 235.2958 754.1945 1702.5856 31.6618 -210638.2969 12007.7150 22.3630 0.0000 0.0000 -195884.4811 0.0000 -195884.4811 -195884.4811 0.0000 13210.0730 -5278.2557 601161.1795 13210.0730 -5278.2557 PRESSURE: 189 13280 -49.8754 110.118 -58.286 13318.6 -70.306 85.8659 -49.6925 12876.7 GPRESSURE: 189 -4962.73 55.2214 31.697 -44.0149 -5152.31 -0.7251 32.6904 24.3623 -5999.04 ENERGY: 189 299.9965 774.4569 1704.8644 32.7096 -210991.2963 12076.7967 23.1057 0.0000 0.0000 -196079.3665 0.0000 -196079.3665 -196079.3665 0.0000 13158.4283 -5371.3576 601161.1795 13158.4283 -5371.3576 PRESSURE: 190 13285.5 -29.1077 117.478 -37.6325 13359.2 -54.6661 92.7616 -33.9769 12651.2 GPRESSURE: 190 -4981.43 70.9016 33.8096 -19.3443 -5139.27 13.9258 31.1768 21.1647 -6297.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 504.4301 816.1671 1707.5013 34.0915 -211332.8953 12154.6666 23.9336 0.0000 0.0000 -196092.1050 0.0000 -196092.1050 -196092.1050 0.0000 13098.6269 -5472.8707 601161.1795 13098.6269 -5472.8707 PRESSURE: 191 13292.1 -10.7467 126.798 -19.3827 13385.5 -29.6777 101.618 -8.91392 12415.1 GPRESSURE: 191 -4998.79 82.699 37.5514 1.37714 -5143.53 35.932 32.0242 26.2375 -6605.55 ENERGY: 191 846.9396 879.0097 1710.5208 35.9391 -211662.9248 12241.5269 24.8468 0.0000 0.0000 -195924.1420 0.0000 -195924.1420 -195924.1420 0.0000 13030.8904 -5582.6209 601161.1795 13030.8904 -5582.6209 LINE MINIMIZER BRACKET: DX 0.000277015 0.000277015 DU -12.7385 167.963 DUDX -372724 267624 892960 PRESSURE: 192 13283 -37.7292 114.07 -46.2063 13343.7 -62.6791 89.5512 -42.0222 12748.8 GPRESSURE: 192 -4973.56 64.7476 32.7358 -29.3641 -5142.59 6.74502 31.6588 21.7332 -6169.13 ENERGY: 192 399.9131 794.7370 1706.3304 33.4558 -211188.4427 12120.3530 23.5699 0.0000 0.0000 -196110.0835 0.0000 -196110.0835 -196110.0835 0.0000 13125.1743 -5428.4271 601161.1795 13125.1743 -5428.4271 LINE MINIMIZER BRACKET: DX 0.000158817 0.000118198 DU -30.717 17.9784 DUDX -372724 -4933.15 267624 PRESSURE: 193 13283.2 -36.8457 114.387 -45.3279 13345.4 -61.9759 89.8497 -41.3166 12739.2 GPRESSURE: 193 -4974.34 65.4105 32.8261 -28.318 -5142.11 7.39058 31.5959 21.6213 -6181.92 ENERGY: 193 409.1972 796.6016 1706.4444 33.5160 -211202.9620 12123.7079 23.6056 0.0000 0.0000 -196109.8894 0.0000 -196109.8894 -196109.8894 0.0000 13122.5902 -5432.7915 601161.1795 13122.5902 -5432.7915 LINE MINIMIZER BRACKET: DX 0.000158817 1.18198e-05 DU -30.717 0.19406 DUDX -372724 -4933.15 22374.5 PRESSURE: 194 13283 -37.6281 114.1 -46.104 13343.9 -62.6012 89.581 -41.9471 12747.7 GPRESSURE: 194 -4973.66 64.8246 32.74 -29.2424 -5142.54 6.81285 31.6461 21.714 -6170.63 ENERGY: 194 400.9725 794.9497 1706.3436 33.4627 -211190.1651 12120.7335 23.5740 0.0000 0.0000 -196110.1291 0.0000 -196110.1291 -196110.1291 0.0000 13124.8632 -5428.9431 601161.1795 13124.8632 -5428.9431 LINE MINIMIZER BRACKET: DX 1.36546e-06 1.04543e-05 DU -0.0456783 0.239738 DUDX -4933.15 -1777.71 22374.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.43652e+06 TO 1436.52 PRESSURE: 195 13313.8 -65.9978 101.551 -74.3722 13352.3 -74.3474 76.4359 -53.7984 13067.1 GPRESSURE: 195 -4973.48 32.7174 15.3907 -58.4525 -5169.57 -7.42957 16.3526 17.0676 -5840.72 ENERGY: 195 252.0532 777.9534 1703.8017 31.1792 -211515.6739 12167.3525 24.1677 0.0000 0.0000 -196559.1663 0.0000 -196559.1663 -196559.1663 0.0000 13244.3900 -5327.9223 601161.1795 13244.3900 -5327.9223 PRESSURE: 196 13341.3 -96.8058 89.5237 -105.077 13341.6 -78.9584 63.8133 -58.5195 13368.6 GPRESSURE: 196 -4976.77 -2.27085 -2.64566 -90.4249 -5215.22 -16.1174 0.54123 17.8779 -5532.27 ENERGY: 196 285.5624 796.9776 1702.1480 29.8629 -211831.9648 12220.6094 24.9019 0.0000 0.0000 -196771.9027 0.0000 -196771.9027 -196771.9027 0.0000 13350.4691 -5241.4192 601161.1795 13350.4691 -5241.4192 PRESSURE: 197 13365.6 -130.076 77.973 -138.244 13311.8 -76.5494 51.6675 -56.2173 13652 GPRESSURE: 197 -4983.3 -39.7509 -21.4526 -124.781 -5278.91 -18.5562 -15.8019 24.8001 -5245.75 ENERGY: 197 504.0541 850.6948 1701.3883 29.5101 -212138.6124 12280.7236 25.7767 0.0000 0.0000 -196746.4649 0.0000 -196746.4649 -196746.4649 0.0000 13443.1577 -5169.3201 601161.1795 13443.1577 -5169.3201 LINE MINIMIZER BRACKET: DX 0.000400232 0.000400232 DU -212.736 25.4378 DUDX -829150 -238438 353308 PRESSURE: 198 13351.2 -109.645 84.8982 -117.876 13332.1 -78.8618 58.9523 -58.465 13482.6 GPRESSURE: 198 -4978.98 -16.7938 -9.97459 -103.712 -5238.22 -17.8445 -5.86503 19.8178 -5416.53 ENERGY: 198 349.6241 813.9373 1701.7400 29.6059 -211954.1567 12243.4994 25.2304 0.0000 0.0000 -196790.5196 0.0000 -196790.5196 -196790.5196 0.0000 13388.6507 -5211.2454 601161.1795 13388.6507 -5211.2454 LINE MINIMIZER BRACKET: DX 0.000158 0.000242232 DU -18.6169 44.0547 DUDX -238438 -4979.84 353308 PRESSURE: 199 13352.7 -111.654 84.2044 -119.88 13330.4 -78.7403 58.222 -58.3495 13499.9 GPRESSURE: 199 -4979.36 -19.0591 -11.1049 -105.793 -5241.99 -18.0176 -6.84543 20.2131 -5399.09 ENERGY: 199 362.0020 817.0371 1701.6898 29.5798 -211972.7452 12247.1086 25.2827 0.0000 0.0000 -196790.0452 0.0000 -196790.0452 -196790.0452 0.0000 13394.3222 -5206.8156 601161.1795 13394.3222 -5206.8156 LDB: ============= START OF LOAD BALANCING ============== 6.21633 LDB: Largest compute 4827 load 0.025819 is 22.2% of average load 0.116417 LDB: Average compute 0.001518 is 1.3% of average load 0.116417 LDB: TIME 6.21859 LOAD: AVG 0.116417 MAX 0.193492 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 211.973 MB LDB: TIME 6.21975 LOAD: AVG 0.116417 MAX 0.15011 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 TorusLB MEM: 211.984 MB LDB: ============== END OF LOAD BALANCING =============== 6.22297 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6.22731 LINE MINIMIZER BRACKET: DX 0.000158 2.42232e-05 DU -18.6169 0.474417 DUDX -238438 -4979.84 30851.4 PRESSURE: 200 13351.4 -109.853 84.8401 -118.082 13331.9 -78.8469 58.89 -58.4481 13484.4 GPRESSURE: 200 -4285.65 -18.9831 -4.26826 -110.631 -4543.19 -12.6048 -4.41875 25.2169 -4703.69 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00336656 s/step 0.0194824 days/ns 211.633 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 200 CPU: 0.844868, 0.00364686/step Wall: 0.844868, 0.00364686/step, 0.00182343 hours remaining, 211.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 350.8476 814.2450 1701.7348 29.6030 -211956.0520 12243.8611 25.2357 0.0000 0.0000 -196790.5248 0.0000 -196790.5248 -196790.5248 0.0000 13389.2254 -4510.8457 601161.1795 13389.2254 -4510.8457 LINE MINIMIZER BRACKET: DX 2.45527e-06 2.17679e-05 DU -0.00525267 0.479669 DUDX -4979.84 -1349.2 30851.4 LINE MINIMIZER REDUCING GRADIENT FROM 968468 TO 968.468 PRESSURE: 201 13354.7 -105.661 92.8254 -113.95 13365.5 -86.9359 66.634 -66.5511 13337.1 GPRESSURE: 201 -4298.22 -15.5796 6.96601 -105.568 -4523.02 -18.055 5.29592 16.4636 -4893.11 ENERGY: 201 244.9417 791.5948 1702.1048 28.5134 -212178.9695 12289.7035 25.6393 0.0000 0.0000 -197096.4720 0.0000 -197096.4720 -197096.4720 0.0000 13352.4257 -4571.4482 601161.1795 13352.4257 -4571.4482 PRESSURE: 202 13357.2 -102.894 101.189 -111.246 13388.8 -90.0851 74.7564 -69.7089 13180.1 GPRESSURE: 202 -4311.94 -14.1753 17.6865 -102.757 -4514.34 -20.3607 15.1815 11.0998 -5092.3 ENERGY: 202 228.5821 789.8502 1703.0527 28.5345 -212397.9212 12339.3099 26.0962 0.0000 0.0000 -197282.4956 0.0000 -197282.4956 -197282.4956 0.0000 13308.6938 -4639.5237 601161.1795 13308.6938 -4639.5237 PRESSURE: 203 13359.2 -101.627 109.929 -110.04 13401.7 -88.4914 83.2557 -68.1296 13013.3 GPRESSURE: 203 -4326.64 -14.8472 28.3822 -102.246 -4517.43 -19.511 25.4697 9.18074 -5300.58 ENERGY: 203 301.4756 809.1271 1704.5109 29.2308 -212612.9371 12392.7076 26.6066 0.0000 0.0000 -197349.2784 0.0000 -197349.2784 -197349.2784 0.0000 13258.0516 -4714.8830 601161.1795 13258.0516 -4714.8830 PRESSURE: 204 13360.6 -101.86 119.029 -110.334 13404.4 -82.3746 92.1138 -62.0219 12836.8 GPRESSURE: 204 -4342.08 -17.5385 39.4022 -103.965 -4532.45 -15.4128 36.3573 10.8396 -5517.38 ENERGY: 204 462.8544 849.8691 1706.4970 30.4234 -212823.8051 12450.0097 27.1703 0.0000 0.0000 -197296.9812 0.0000 -197296.9812 -197296.9812 0.0000 13200.6119 -4797.3034 601161.1795 13200.6119 -4797.3034 LINE MINIMIZER BRACKET: DX 0.000378114 0.000378114 DU -66.7828 52.2972 DUDX -334703 -21978.1 288168 PRESSURE: 205 13359.3 -101.586 110.809 -110.005 13402.4 -88.0866 84.1105 -67.7234 12996 GPRESSURE: 205 -4328.15 -15.0189 29.4484 -102.31 -4518.39 -19.2505 26.5261 9.21192 -5321.88 ENERGY: 205 313.6248 812.1298 1704.6847 29.3288 -212634.2132 12398.2606 26.6606 0.0000 0.0000 -197349.5239 0.0000 -197349.5239 -197349.5239 0.0000 13252.6103 -4722.8045 601161.1795 13252.6103 -4722.8045 LINE MINIMIZER BRACKET: DX 3.78114e-05 0.000340302 DU -0.245517 52.5427 DUDX -21978.1 9056.44 288168 PRESSURE: 206 13359.3 -101.597 110.546 -110.015 13402.3 -88.2179 83.8546 -67.8548 13001.1 GPRESSURE: 206 -4327.69 -14.961 29.1311 -102.291 -4518.08 -19.3382 26.2144 9.19966 -5315.65 ENERGY: 206 309.9886 811.2051 1704.6335 29.2997 -212627.9671 12396.6390 26.6448 0.0000 0.0000 -197349.5564 0.0000 -197349.5564 -197349.5564 0.0000 13254.2161 -4720.4730 601161.1795 13254.2161 -4720.4730 LINE MINIMIZER BRACKET: DX 2.68003e-05 1.10111e-05 DU -0.278004 0.032487 DUDX -21978.1 -7.65654 9056.44 LINE MINIMIZER REDUCING GRADIENT FROM 854891 TO 854.891 PRESSURE: 207 13383.3 -109.413 108.051 -117.795 13417 -92.6653 80.8995 -72.3798 13142.2 GPRESSURE: 207 -4327.44 -26.5288 27.1627 -109.832 -4530.18 -20.6027 22.0229 3.10069 -5169.01 ENERGY: 207 232.4724 789.2988 1703.8022 28.1593 -212878.6760 12438.9440 27.1256 0.0000 0.0000 -197658.8737 0.0000 -197658.8737 -197658.8737 0.0000 13314.1782 -4675.5416 601161.1795 13314.1782 -4675.5416 PRESSURE: 208 13406.8 -120.61 107.324 -128.955 13415.9 -87.6865 79.7141 -67.4794 13277.3 GPRESSURE: 208 -4328.23 -41.4763 26.0304 -120.942 -4557.71 -13.428 18.6293 5.6012 -5033.95 ENERGY: 208 253.0344 794.6154 1703.4537 27.5321 -213124.5693 12485.5618 27.6426 0.0000 0.0000 -197832.7293 0.0000 -197832.7293 -197832.7293 0.0000 13366.6654 -4639.9638 601161.1795 13366.6654 -4639.9638 PRESSURE: 209 13429.8 -135.209 108.474 -143.521 13398.9 -73.2823 80.4055 -53.1552 13406.5 GPRESSURE: 209 -4329.98 -59.709 25.6693 -135.466 -4599.99 1.63294 15.8239 16.0782 -4910.92 ENERGY: 209 369.8039 828.2935 1703.5898 27.4263 -213365.6637 12536.5325 28.1958 0.0000 0.0000 -197871.8218 0.0000 -197871.8218 -197871.8218 0.0000 13411.7471 -4613.6278 601161.1795 13411.7471 -4613.6278 PRESSURE: 210 13452.5 -153.167 111.623 -161.443 13366.4 -49.6185 83.0956 -29.571 13530.2 GPRESSURE: 210 -4332.54 -81.1887 26.1048 -153.29 -4656.3 23.9762 13.5388 33.8091 -4799.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 579.3132 892.4727 1704.3036 27.8412 -213601.8083 12592.0363 28.7851 0.0000 0.0000 -197777.0563 0.0000 -197777.0563 -197777.0563 0.0000 13449.6732 -4596.1731 601161.1795 13449.6732 -4596.1731 LINE MINIMIZER BRACKET: DX 0.000441018 0.000441018 DU -39.0925 94.7655 DUDX -239516 64842.4 362773 PRESSURE: 211 13425 -131.826 108.067 -140.146 13403.8 -77.0907 80.0956 -56.9466 13379.7 GPRESSURE: 211 -4329.52 -55.553 25.6675 -132.085 -4589.79 -2.25352 16.4154 13.2826 -4935.76 ENERGY: 211 337.0470 818.6428 1703.5182 27.4009 -213315.0979 12525.3807 28.0759 0.0000 0.0000 -197875.0324 0.0000 -197875.0324 -197875.0324 0.0000 13402.8376 -4618.3593 601161.1795 13402.8376 -4618.3593 LINE MINIMIZER BRACKET: DX 0.00034786 9.31586e-05 DU -42.3031 3.21061 DUDX -239516 155.85 64842.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.05123e+06 TO 1051.23 PRESSURE: 212 13437.2 -124.611 97.2359 -132.923 13449.4 -95.263 68.8855 -75.2106 13382.8 GPRESSURE: 212 -4334.46 -51.5903 12.7451 -120.216 -4565.95 -19.8054 2.1699 -2.50489 -4951.22 ENERGY: 212 264.2957 778.0487 1703.3492 27.3310 -213578.0341 12577.8128 28.6225 0.0000 0.0000 -198198.5742 0.0000 -198198.5742 -198198.5742 0.0000 13423.1149 -4617.2089 601161.1795 13423.1149 -4617.2089 PRESSURE: 213 13450 -121.571 88.0615 -129.876 13481.8 -108.017 59.3341 -88.0582 13386.5 GPRESSURE: 213 -4339.41 -51.6147 0.302891 -112.702 -4555.2 -34.8227 -11.6327 -15.7503 -4968.56 ENERGY: 213 260.5745 757.0978 1703.5062 27.5349 -213835.7174 12635.8417 29.1819 0.0000 0.0000 -198421.9804 0.0000 -198421.9804 -198421.9804 0.0000 13439.4281 -4621.0545 601161.1795 13439.4281 -4621.0545 PRESSURE: 214 13463.5 -122.869 80.6028 -131.169 13500.7 -115.424 51.4955 -95.5566 13390.8 GPRESSURE: 214 -4344.33 -56.0975 -11.1534 -109.783 -4558.23 -47.2752 -24.5922 -26.628 -4987.46 ENERGY: 214 328.1735 753.9893 1703.9475 28.0211 -214088.0484 12699.4363 29.7542 0.0000 0.0000 -198544.7264 0.0000 -198544.7264 -198544.7264 0.0000 13451.6698 -4630.0038 601161.1795 13451.6698 -4630.0038 PRESSURE: 215 13477.8 -128.611 74.9633 -136.904 13505.5 -117.564 45.4785 -97.7896 13396.3 GPRESSURE: 215 -4349.27 -65.4171 -20.9518 -111.692 -4575.51 -57.0578 -36.1936 -35.286 -5007.1 ENERGY: 215 468.7029 767.3467 1704.6623 28.8124 -214334.9710 12768.8329 30.3394 0.0000 0.0000 -198566.2744 0.0000 -198566.2744 -198566.2744 0.0000 13459.8628 -4643.9578 601161.1795 13459.8628 -4643.9578 PRESSURE: 216 13492.9 -138.91 71.3303 -147.195 13496.2 -114.576 41.4695 -94.8961 13403.5 GPRESSURE: 216 -4354.1 -79.9755 -28.2289 -118.675 -4607.45 -64.0458 -45.7623 -41.8694 -5026.08 ENERGY: 216 682.9439 796.3338 1705.6680 29.9470 -214576.3939 12844.4535 30.9374 0.0000 0.0000 -198486.1103 0.0000 -198486.1103 -198486.1103 0.0000 13464.2094 -4662.5448 601161.1795 13464.2094 -4662.5448 LINE MINIMIZER BRACKET: DX 0.000359929 0.000359929 DU -21.5479 80.1641 DUDX -200412 80580.7 360521 PRESSURE: 217 13473.6 -126.472 76.3784 -134.767 13505.6 -117.482 47.0033 -97.6823 13394.6 GPRESSURE: 217 -4347.8 -62.1765 -18.3079 -110.64 -4569.01 -54.4381 -32.9905 -32.9536 -5001.36 ENERGY: 217 420.7097 761.8888 1704.4247 28.5495 -214264.6458 12748.3225 30.1702 0.0000 0.0000 -198570.5804 0.0000 -198570.5804 -198570.5804 0.0000 13457.9454 -4639.3907 601161.1795 13457.9454 -4639.3907 LINE MINIMIZER BRACKET: DX 0.000256676 0.000103253 DU -25.8539 4.306 DUDX -200412 -470.5 80580.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.23434e+06 TO 1234.34 PRESSURE: 218 13490 -125.572 84.4653 -133.849 13536.4 -124.837 54.8123 -105.179 13349.4 GPRESSURE: 218 -4349.44 -60.6324 -4.35031 -106.621 -4554.56 -59.2104 -23.3596 -40.3922 -5069.53 ENERGY: 218 305.1407 754.4205 1704.8825 28.1388 -214504.4369 12811.0748 30.6988 0.0000 0.0000 -198870.0809 0.0000 -198870.0809 -198870.0809 0.0000 13458.6218 -4657.8453 601161.1795 13458.6218 -4657.8453 PRESSURE: 219 13506.9 -127.224 93.0872 -135.482 13556.1 -127.248 63.1571 -107.732 13301.8 GPRESSURE: 219 -4350.71 -61.2976 8.32377 -104.708 -4549.44 -60.2124 -15.0344 -44.1654 -5146.42 ENERGY: 219 257.6356 760.5331 1705.5069 27.9211 -214739.5532 12877.7026 31.2468 0.0000 0.0000 -199079.0071 0.0000 -199079.0071 -199079.0071 0.0000 13454.9287 -4682.1909 601161.1795 13454.9287 -4682.1909 PRESSURE: 220 13524.2 -131.371 102.056 -139.611 13564.6 -124.802 71.8487 -105.427 13251.4 GPRESSURE: 220 -4359.39 -66.9578 19.0206 -107.429 -4559.07 -51.4083 -12.8011 -42.8281 -5234.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 278.5614 779.7448 1706.3132 27.8506 -214970.0203 12948.0082 31.8142 0.0000 0.0000 -199197.7279 0.0000 -199197.7279 -199197.7279 0.0000 13446.7447 -4717.6858 601161.1795 13446.7447 -4717.6858 PRESSURE: 221 13542.2 -137.951 111.292 -146.174 13562.4 -117.681 80.81 -98.4485 13198.2 GPRESSURE: 221 -4359.44 -70.7042 29.0104 -108.726 -4572.31 -41.8123 -6.89866 -35.8982 -5329.68 ENERGY: 221 367.4528 811.8346 1707.3614 27.8964 -215195.6817 13022.1916 32.4010 0.0000 0.0000 -199226.5439 0.0000 -199226.5439 -199226.5439 0.0000 13434.2264 -4753.8091 601161.1795 13434.2264 -4753.8091 PRESSURE: 222 13560.8 -146.859 120.892 -155.064 13549.8 -106.179 90.1325 -87.0866 13142.6 GPRESSURE: 222 -4358.49 -76.1376 38.7643 -111.588 -4595.05 -26.188 -1.51086 -23.5928 -5430.76 ENERGY: 222 523.2592 856.7276 1708.8657 28.0373 -215416.4492 13100.7919 33.0071 0.0000 0.0000 -199165.7604 0.0000 -199165.7604 -199165.7604 0.0000 13417.7385 -4794.7662 601161.1795 13417.7385 -4794.7662 LINE MINIMIZER BRACKET: DX 0.00027782 0.00027782 DU -28.816 60.7836 DUDX -266045 43278.9 340594 PRESSURE: 223 13539.5 -136.772 109.85 -144.998 13563.5 -119.048 79.4071 -99.7933 13206 GPRESSURE: 223 -4359.45 -70.0702 27.5572 -108.426 -4569.75 -43.5907 -7.72626 -37.3239 -5315.14 ENERGY: 223 349.9103 805.2397 1707.1803 27.8847 -215162.6903 13010.9003 32.3134 0.0000 0.0000 -199229.2616 0.0000 -199229.2616 -199229.2616 0.0000 13436.3334 -4748.1157 601161.1795 13436.3334 -4748.1157 LINE MINIMIZER BRACKET: DX 0.000236923 4.08969e-05 DU -31.5337 2.71769 DUDX -266045 -2014.06 43278.9 PRESSURE: 224 13539.8 -136.883 109.983 -145.109 13563.4 -118.908 79.5368 -99.6563 13205.2 GPRESSURE: 224 -4359.44 -70.1373 27.6956 -108.453 -4570 -43.4096 -7.64758 -37.1831 -5316.56 ENERGY: 224 351.5757 805.7824 1707.1973 27.8859 -215165.9729 13012.0190 32.3221 0.0000 0.0000 -199229.1904 0.0000 -199229.1904 -199229.1904 0.0000 13436.1326 -4748.6691 601161.1795 13436.1326 -4748.6691 LINE MINIMIZER BRACKET: DX 0.000236923 4.08969e-06 DU -31.5337 0.0712069 DUDX -266045 -2014.06 2487.75 PRESSURE: 225 13539.5 -136.783 109.852 -145.008 13563.5 -119.027 79.4095 -99.7742 13205.9 GPRESSURE: 225 -4359.47 -70.0764 27.562 -108.423 -4569.78 -43.5674 -7.73238 -37.3058 -5315.29 ENERGY: 225 350.0761 805.2937 1707.1820 27.8848 -215163.0617 13011.0098 32.3142 0.0000 0.0000 -199229.3009 0.0000 -199229.3009 -199229.3009 0.0000 13436.3035 -4748.1804 601161.1795 13436.3035 -4748.1804 LINE MINIMIZER BRACKET: DX 4.08969e-07 3.68073e-06 DU -0.0392605 0.110467 DUDX -2014.06 -1563.9 2487.75 PRESSURE: 226 13539.5 -136.799 109.866 -145.025 13563.5 -119.016 79.4233 -99.763 13205.8 GPRESSURE: 226 -4359.47 -70.0893 27.5738 -108.436 -4569.81 -43.5537 -7.72392 -37.2922 -5315.42 ENERGY: 226 350.2256 805.3425 1707.1835 27.8849 -215163.3637 13011.1120 32.3150 0.0000 0.0000 -199229.3001 0.0000 -199229.3001 -199229.3001 0.0000 13436.2862 -4748.2311 601161.1795 13436.2862 -4748.2311 LINE MINIMIZER BRACKET: DX 4.08969e-07 3.68073e-07 DU -0.0392605 0.000756511 DUDX -2014.06 -1563.9 -1158.47 PRESSURE: 227 13539.5 -136.783 109.852 -145.007 13563.5 -119.028 79.4094 -99.7741 13205.9 GPRESSURE: 227 -4359.47 -70.0764 27.5621 -108.423 -4569.78 -43.5675 -7.73245 -37.3057 -5315.29 ENERGY: 227 350.0761 805.2937 1707.1820 27.8848 -215163.0616 13011.0098 32.3142 0.0000 0.0000 -199229.3008 0.0000 -199229.3008 -199229.3008 0.0000 13436.3035 -4748.1805 601161.1795 13436.3035 -4748.1805 LINE MINIMIZER REDUCING GRADIENT FROM 1.02019e+06 TO 1020.19 PRESSURE: 228 13571.1 -139.867 99.5625 -147.992 13606.6 -124.008 68.7663 -104.946 13358.8 GPRESSURE: 228 -4346.7 -77.3807 19.2467 -110.248 -4548.97 -47.2138 -16.5828 -40.2686 -5152.24 ENERGY: 228 271.8913 784.8632 1706.3720 27.2759 -215379.2433 13067.3395 32.7813 0.0000 0.0000 -199488.7202 0.0000 -199488.7202 -199488.7202 0.0000 13512.1888 -4682.6371 601161.1795 13512.1888 -4682.6371 PRESSURE: 229 13602.9 -145.272 89.8939 -153.296 13642.4 -125.383 58.7448 -106.515 13507.2 GPRESSURE: 229 -4335.35 -86.5565 12.1712 -114.092 -4535.89 -48.5731 -24.2802 -40.6999 -4994.54 ENERGY: 229 258.9453 777.6174 1705.8289 26.8966 -215591.4228 13127.8401 33.2846 0.0000 0.0000 -199661.0100 0.0000 -199661.0100 -199661.0100 0.0000 13584.1691 -4621.9263 601161.1795 13584.1691 -4621.9263 PRESSURE: 230 13634.8 -153.049 80.9057 -160.972 13671.1 -123.239 49.4007 -104.562 13650.9 GPRESSURE: 230 -4325.1 -97.7988 6.286 -120.15 -4530.56 -48.0167 -30.8834 -38.8271 -4841.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 311.7181 783.3144 1705.5565 26.7460 -215799.6368 13192.6640 33.8241 0.0000 0.0000 -199745.8137 0.0000 -199745.8137 -199745.8137 0.0000 13652.2531 -4565.7730 601161.1795 13652.2531 -4565.7730 PRESSURE: 231 13666.8 -163.241 72.5893 -171.064 13692.7 -117.74 40.7306 -99.2564 13790.2 GPRESSURE: 231 -4315.57 -111.287 1.4875 -128.628 -4532.81 -45.9224 -36.4796 -34.8065 -4692.75 ENERGY: 231 430.2066 802.0174 1705.5681 26.8300 -216003.6758 13262.0221 34.3998 0.0000 0.0000 -199742.6319 0.0000 -199742.6319 -199742.6319 0.0000 13716.5939 -4513.7094 601161.1795 13716.5939 -4513.7094 LINE MINIMIZER BRACKET: DX 0.000301557 0.000301557 DU -84.8037 3.18179 DUDX -424742 -134909 153287 PRESSURE: 232 13649.6 -157.468 76.9703 -165.343 13682 -121.101 45.3026 -102.514 13716 GPRESSURE: 232 -4320.61 -103.764 3.93203 -123.77 -4530.66 -47.2248 -33.6012 -37.2228 -4772.15 ENERGY: 232 358.4984 790.3457 1705.5254 26.7552 -215894.7441 13224.2493 34.0865 0.0000 0.0000 -199755.2835 0.0000 -199755.2835 -199755.2835 0.0000 13682.5494 -4541.1389 601161.1795 13682.5494 -4541.1389 LINE MINIMIZER BRACKET: DX 0.000139841 0.000161715 DU -9.46984 12.6516 DUDX -134909 -1112.48 153287 PRESSURE: 233 13651.3 -158.013 76.5243 -165.884 13683.2 -120.802 44.8378 -102.227 13723.5 GPRESSURE: 233 -4320.1 -104.485 3.67484 -124.221 -4530.77 -47.1071 -33.8997 -37.0047 -4764.17 ENERGY: 233 364.8204 791.3407 1705.5258 26.7595 -215905.7029 13227.9649 34.1174 0.0000 0.0000 -199755.1741 0.0000 -199755.1741 -199755.1741 0.0000 13686.0012 -4538.3462 601161.1795 13686.0012 -4538.3462 LINE MINIMIZER BRACKET: DX 0.000139841 1.61715e-05 DU -9.46984 0.109416 DUDX -134909 -1112.48 14352.4 PRESSURE: 234 13649.8 -157.522 76.9208 -165.398 13682.1 -121.064 45.2507 -102.479 13716.8 GPRESSURE: 234 -4320.55 -103.838 3.89938 -123.816 -4530.67 -47.2084 -33.6336 -37.1993 -4771.35 ENERGY: 234 359.1221 790.4434 1705.5254 26.7556 -215895.8405 13224.6204 34.0896 0.0000 0.0000 -199755.2841 0.0000 -199755.2841 -199755.2841 0.0000 13682.8949 -4540.8586 601161.1795 13682.8949 -4540.8586 LINE MINIMIZER BRACKET: DX 1.61715e-06 1.45544e-05 DU -0.00052659 0.109942 DUDX -1112.48 434.257 14352.4 LINE MINIMIZER REDUCING GRADIENT FROM 841116 TO 841.116 PRESSURE: 235 13668 -152.663 88.8252 -160.571 13709.2 -123.738 56.9157 -105.267 13638.3 GPRESSURE: 235 -4325.45 -101.198 9.53108 -119.058 -4524.41 -53.4316 -24.7662 -41.3501 -4903.81 ENERGY: 235 271.6407 775.4365 1705.8672 26.7193 -216127.3331 13290.6341 34.5579 0.0000 0.0000 -200022.4774 0.0000 -200022.4774 -200022.4774 0.0000 13671.8429 -4584.5574 601161.1795 13671.8429 -4584.5574 PRESSURE: 236 13685.4 -151.168 101.341 -159.105 13729.8 -124.474 69.1915 -106.116 13555 GPRESSURE: 236 -4331.75 -101.963 16.6925 -117.299 -4524.58 -58.3655 -14.6089 -44.9277 -5039.96 ENERGY: 236 257.5373 775.0784 1706.6834 27.3593 -216354.2758 13362.0334 35.0708 0.0000 0.0000 -200190.5132 0.0000 -200190.5132 -200190.5132 0.0000 13656.7365 -4632.0950 601161.1795 13656.7365 -4632.0950 PRESSURE: 237 13701.9 -152.963 114.473 -160.931 13743.9 -123.176 82.0833 -104.932 13466.7 GPRESSURE: 237 -4339.15 -106.033 25.2759 -118.5 -4531.11 -61.7478 -3.30966 -47.4634 -5180.46 ENERGY: 237 315.6648 790.2894 1708.0117 28.7268 -216576.7065 13438.5889 35.6284 0.0000 0.0000 -200259.7967 0.0000 -200259.7967 -200259.7967 0.0000 13637.4978 -4683.5695 601161.1795 13637.4978 -4683.5695 PRESSURE: 238 13717.6 -157.957 128.184 -165.957 13751.5 -119.766 95.5538 -101.636 13373.3 GPRESSURE: 238 -4347.31 -113.331 35.1587 -122.629 -4543.91 -63.3464 8.98248 -48.6121 -5325.68 ENERGY: 238 444.7917 821.9759 1709.8929 30.8854 -216794.4964 13520.1972 36.2307 0.0000 0.0000 -200230.5226 0.0000 -200230.5226 -200230.5226 0.0000 13614.1341 -4738.9663 601161.1795 13614.1341 -4738.9663 LINE MINIMIZER BRACKET: DX 0.000376596 0.000376596 DU -69.2834 29.274 DUDX -315359 -54846.4 203976 PRESSURE: 239 13705.2 -153.728 117.275 -161.702 13745.9 -122.648 84.834 -104.429 13447.8 GPRESSURE: 239 -4340.77 -107.284 27.2146 -119.121 -4533.27 -62.239 -0.849275 -47.8261 -5210.09 ENERGY: 239 336.5902 795.3713 1708.3543 29.1048 -216622.1876 13455.0584 35.7493 0.0000 0.0000 -200261.9594 0.0000 -200261.9594 -200261.9594 0.0000 13632.9837 -4694.7119 601161.1795 13632.9837 -4694.7119 LINE MINIMIZER BRACKET: DX 7.78963e-05 0.0002987 DU -2.1627 31.4367 DUDX -54846.4 -1244.02 203976 PRESSURE: 240 13706.4 -154.051 118.344 -162.028 13746.7 -122.418 85.8831 -104.208 13440.5 GPRESSURE: 240 -4342.67 -106.199 28.4426 -119.741 -4535.76 -58.0472 0.0685624 -48.1015 -5227.53 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 240 CPU: 0.98195, 0.00342704/step Wall: 0.981949, 0.00342704/step, 0.00167544 hours remaining, 211.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 345.4181 797.5458 1708.4918 29.2593 -216639.5270 13461.4294 35.7962 0.0000 0.0000 -200261.5864 0.0000 -200261.5864 -200261.5864 0.0000 13631.2195 -4701.9863 601161.1795 13631.2195 -4701.9863 LINE MINIMIZER BRACKET: DX 7.78963e-05 2.987e-05 DU -2.1627 0.372951 DUDX -54846.4 -1244.02 19323.2 PRESSURE: 241 13705.3 -153.753 117.384 -161.727 13746 -122.627 84.9409 -104.408 13447.1 GPRESSURE: 241 -4342.09 -105.74 27.7657 -119.501 -4534.96 -57.9065 -0.778247 -47.9918 -5217.24 ENERGY: 241 337.4530 795.5834 1708.3679 29.1200 -216623.8696 13455.6914 35.7540 0.0000 0.0000 -200261.8999 0.0000 -200261.8999 -200261.8999 0.0000 13632.8190 -4698.0951 601161.1795 13632.8190 -4698.0951 LINE MINIMIZER BRACKET: DX 7.78963e-05 2.987e-06 DU -2.1627 0.0594274 DUDX -54846.4 -1244.02 813.061 LINE MINIMIZER REDUCING GRADIENT FROM 787033 TO 787.033 PRESSURE: 242 13745.5 -144.841 107.95 -152.78 13801.6 -122.476 75.2435 -104.408 13568.2 GPRESSURE: 242 -4317.11 -99.7469 14.9842 -108.989 -4500.09 -56.4086 -14.7766 -49.8325 -5107.61 ENERGY: 242 265.9976 789.4718 1707.8644 29.1587 -216827.8700 13510.5358 36.1589 0.0000 0.0000 -200488.6828 0.0000 -200488.6828 -200488.6828 0.0000 13705.0825 -4641.6021 601161.1795 13705.0825 -4641.6021 PRESSURE: 243 13784.6 -139.424 99.4944 -147.326 13849 -120.175 66.5243 -102.254 13687.1 GPRESSURE: 243 -4292.91 -97.1382 3.38866 -101.71 -4472.57 -52.9872 -27.7845 -50.0838 -5000.14 ENERGY: 243 251.1898 797.9331 1707.5355 29.3756 -217028.3393 13569.1049 36.5939 0.0000 0.0000 -200636.6066 0.0000 -200636.6066 -200636.6066 0.0000 13773.5521 -4588.5400 601161.1795 13773.5521 -4588.5400 PRESSURE: 244 13822.7 -137.537 91.9766 -145.401 13887.9 -115.606 58.7428 -97.8343 13803.7 GPRESSURE: 244 -4269.45 -97.9973 -7.08102 -97.7529 -4452.62 -47.6088 -39.8625 -48.7277 -4894.97 ENERGY: 244 294.5854 819.6167 1707.3803 29.8059 -217225.3705 13631.3849 37.0590 0.0000 0.0000 -200705.5382 0.0000 -200705.5382 -200705.5382 0.0000 13838.1165 -4539.0113 601161.1795 13838.1165 -4539.0113 PRESSURE: 245 13859.8 -139.209 85.4136 -147.04 13918.4 -108.687 51.9162 -91.0643 13918 GPRESSURE: 245 -4246.67 -102.373 -16.4294 -97.2059 -4440.45 -40.3045 -51.0089 -45.7467 -4792.05 ENERGY: 245 397.5981 853.2737 1707.4136 30.5177 -217418.7368 13697.3695 37.5542 0.0000 0.0000 -200695.0100 0.0000 -200695.0100 -200695.0100 0.0000 13898.7406 -4493.0580 601161.1795 13898.7406 -4493.0580 LINE MINIMIZER BRACKET: DX 0.000338058 0.000338058 DU -68.9316 10.5282 DUDX -321433 -87480.3 147230 PRESSURE: 246 13836.5 -137.738 89.4479 -145.591 13900.2 -113.329 56.1174 -95.6114 13846.1 GPRESSURE: 246 -4260.96 -99.1953 -10.6536 -97.1597 -4447.21 -45.1573 -44.0745 -47.8141 -4856.74 ENERGY: 246 325.5568 830.7051 1707.3689 30.0291 -217297.0693 13655.2871 37.2381 0.0000 0.0000 -200710.8844 0.0000 -200710.8844 -200710.8844 0.0000 13860.9375 -4521.6383 601161.1795 13860.9375 -4521.6383 LINE MINIMIZER BRACKET: DX 0.000124652 0.000213405 DU -5.34617 15.8744 DUDX -87480.3 -1052.02 147230 PRESSURE: 247 13838.9 -137.825 89.035 -145.675 13902.2 -112.904 55.6876 -95.1986 13853.3 GPRESSURE: 247 -4259.52 -99.457 -11.2435 -97.1042 -4446.4 -44.7021 -44.779 -47.6345 -4850.24 ENERGY: 247 331.6775 832.7599 1707.3696 30.0718 -217309.3169 13659.4251 37.2692 0.0000 0.0000 -200710.7438 0.0000 -200710.7438 -200710.7438 0.0000 13864.7825 -4518.7194 601161.1795 13864.7825 -4518.7194 LINE MINIMIZER BRACKET: DX 0.000124652 2.13405e-05 DU -5.34617 0.140538 DUDX -87480.3 -1052.02 13762.2 PRESSURE: 248 13836.7 -137.743 89.4054 -145.596 13900.4 -113.29 56.0724 -95.5765 13846.8 GPRESSURE: 248 -4260.82 -99.2197 -10.7172 -97.1503 -4447.14 -45.1126 -44.1472 -47.8025 -4856.1 ENERGY: 248 326.1580 830.9085 1707.3689 30.0333 -217298.3227 13655.7023 37.2412 0.0000 0.0000 -200710.9104 0.0000 -200710.9104 -200710.9104 0.0000 13861.3159 -4521.3520 601161.1795 13861.3159 -4521.3520 LINE MINIMIZER BRACKET: DX 2.13405e-06 1.92065e-05 DU -0.0260047 0.166542 DUDX -1052.02 429.667 13762.2 LINE MINIMIZER REDUCING GRADIENT FROM 742519 TO 742.519 PRESSURE: 249 13853.9 -139.491 94.1366 -147.355 13911.2 -114.208 60.6815 -96.6201 13847.5 GPRESSURE: 249 -4262 -100.034 -3.55806 -96.7483 -4452.07 -43.0206 -36.0741 -43.4053 -4873.96 ENERGY: 249 271.2595 811.6419 1707.2113 29.2383 -217482.9334 13712.2802 37.5974 0.0000 0.0000 -200913.7049 0.0000 -200913.7049 -200913.7049 0.0000 13870.8740 -4529.3453 601161.1795 13870.8740 -4529.3453 PRESSURE: 250 13871.3 -143.341 98.4593 -151.217 13914.8 -115.011 64.8824 -97.5509 13847.5 GPRESSURE: 250 -4263.13 -103.011 3.08607 -98.4139 -4464.11 -41.3731 -28.4996 -39.5712 -4892.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 258.0405 801.5506 1707.2988 28.8100 -217664.6821 13771.7422 37.9658 0.0000 0.0000 -201059.2742 0.0000 -201059.2742 -201059.2742 0.0000 13877.8690 -4539.8028 601161.1795 13877.8690 -4539.8028 PRESSURE: 251 13888.8 -149.289 102.352 -157.177 13911.4 -115.703 68.6548 -98.3736 13846.7 GPRESSURE: 251 -4264.17 -108.16 9.19212 -102.142 -4483.19 -40.1993 -21.4532 -36.3803 -4910.76 ENERGY: 251 285.7605 801.2320 1707.6129 28.6486 -217843.6044 13834.1212 38.3464 0.0000 0.0000 -201147.8828 0.0000 -201147.8828 -201147.8828 0.0000 13882.3067 -4552.7047 601161.1795 13882.3067 -4552.7047 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 349930 TO 349.93 PRESSURE: 252 13890.3 -137.06 100.038 -144.949 13948.8 -118.007 66.3318 -100.736 13810.1 GPRESSURE: 252 -4257.65 -99.3209 4.74904 -94.131 -4446.6 -43.1848 -28.8757 -46.608 -4953.73 ENERGY: 252 241.2604 790.4327 1707.5047 27.8237 -217867.3394 13829.1456 38.2985 0.0000 0.0000 -201232.8738 0.0000 -201232.8738 -201232.8738 0.0000 13883.0401 -4552.6584 601161.1795 13883.0401 -4552.6584 PRESSURE: 253 13890.5 -129.124 96.8171 -137.013 13968.2 -121.295 63.1021 -104.083 13770 GPRESSURE: 253 -4253 -94.96 -1.23141 -90.6106 -4427.59 -48.452 -37.6424 -58.9454 -5001.85 ENERGY: 253 277.7538 794.9191 1707.7778 27.5009 -217890.9628 13824.5535 38.2566 0.0000 0.0000 -201220.2012 0.0000 -201220.2012 -201220.2012 0.0000 13876.2520 -4560.8120 601161.1795 13876.2520 -4560.8120 LINE MINIMIZER BRACKET: DX 0.000381875 0.000381875 DU -84.9909 12.6726 DUDX -349930 -95227.7 161122 PRESSURE: 254 13890.5 -133.604 98.9534 -141.493 13958.1 -119.124 65.2445 -101.875 13795.6 GPRESSURE: 254 -4255.7 -97.1631 2.71443 -92.2782 -4437.48 -44.8728 -31.9671 -50.9332 -4970.98 ENERGY: 254 245.2831 790.3706 1707.5561 27.6329 -217876.1390 13827.3985 38.2823 0.0000 0.0000 -201239.6154 0.0000 -201239.6154 -201239.6154 0.0000 13881.4009 -4554.7206 601161.1795 13881.4009 -4554.7206 LINE MINIMIZER BRACKET: DX 0.000141594 0.000240281 DU -6.74165 19.4143 DUDX -95227.7 -376.265 161122 PRESSURE: 255 13890.5 -133.088 98.753 -140.977 13959.4 -119.316 65.0449 -102.071 13793.1 GPRESSURE: 255 -4255.41 -96.8704 2.34097 -92.0405 -4436.17 -45.179 -32.509 -51.6917 -4973.97 ENERGY: 255 247.0760 790.5621 1707.5703 27.6080 -217877.6164 13827.1009 38.2796 0.0000 0.0000 -201239.4195 0.0000 -201239.4195 -201239.4195 0.0000 13881.0182 -4555.1843 601161.1795 13881.0182 -4555.1843 LINE MINIMIZER BRACKET: DX 0.000141594 2.40281e-05 DU -6.74165 0.195969 DUDX -95227.7 -376.265 15745.5 PRESSURE: 256 13890.5 -133.56 98.9396 -141.449 13958.2 -119.141 65.2314 -101.894 13795.4 GPRESSURE: 256 -4255.67 -97.1423 2.68253 -92.2632 -4437.35 -44.9007 -32.0114 -51.0104 -4971.28 ENERGY: 256 245.4479 790.3872 1707.5575 27.6303 -217876.2804 13827.3670 38.2820 0.0000 0.0000 -201239.6085 0.0000 -201239.6085 -201239.6085 0.0000 13881.3630 -4554.7660 601161.1795 13881.3630 -4554.7660 LINE MINIMIZER BRACKET: DX 0.000141594 2.40281e-06 DU -6.74165 0.00688027 DUDX -95227.7 -376.265 1235.48 PRESSURE: 257 13890.5 -133.597 98.9505 -141.488 13958.1 -119.126 65.2413 -101.878 13795.6 GPRESSURE: 257 -4255.7 -97.158 2.7096 -92.2771 -4437.46 -44.8765 -31.9741 -50.9424 -4971.01 ENERGY: 257 245.2994 790.3723 1707.5563 27.6326 -217876.1504 13827.3961 38.2823 0.0000 0.0000 -201239.6114 0.0000 -201239.6114 -201239.6114 0.0000 13881.3975 -4554.7243 601161.1795 13881.3975 -4554.7243 LINE MINIMIZER BRACKET: DX 0.000141594 2.40281e-07 DU -6.74165 0.00403173 DUDX -95227.7 -376.265 -215.149 PRESSURE: 258 13890.5 -133.603 98.9534 -141.493 13958.1 -119.124 65.2445 -101.875 13795.6 GPRESSURE: 258 -4255.7 -97.1628 2.7144 -92.2782 -4437.47 -44.8729 -31.967 -50.9332 -4970.98 ENERGY: 258 245.2831 790.3707 1707.5561 27.6329 -217876.1389 13827.3986 38.2823 0.0000 0.0000 -201239.6152 0.0000 -201239.6152 -201239.6152 0.0000 13881.4011 -4554.7204 601161.1795 13881.4011 -4554.7204 LINE MINIMIZER REDUCING GRADIENT FROM 185736 TO 185.736 PRESSURE: 259 13868.9 -141.686 97.0747 -149.611 13920.4 -130.493 63.3799 -113.463 13793 GPRESSURE: 259 -4288.53 -109.13 1.27191 -113.866 -4492.65 -63.5932 -31.7113 -60.0458 -4964.51 ENERGY: 259 259.8108 748.7689 1707.6731 28.2090 -217989.4721 13804.2143 38.0906 0.0000 0.0000 -201402.7053 0.0000 -201402.7053 -201402.7053 0.0000 13860.7701 -4581.8966 601161.1795 13860.7701 -4581.8966 PRESSURE: 260 13847.3 -155.403 94.2703 -163.365 13874.1 -140.188 60.5878 -123.373 13780.9 GPRESSURE: 260 -4324.42 -127.15 2.47892 -139.488 -4557.22 -86.7092 -29.0909 -67.9106 -4973.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 349.1922 750.7833 1709.8130 33.8989 -218099.8235 13787.8632 37.9241 0.0000 0.0000 -201430.3488 0.0000 -201430.3488 -201430.3488 0.0000 13834.0766 -4618.2622 601161.1795 13834.0766 -4618.2622 PRESSURE: 261 13825.5 -174.607 90.8888 -182.608 13819 -148.262 57.2179 -131.661 13759.6 GPRESSURE: 261 -4366 -147.091 1.91516 -167.748 -4629.13 -106.86 -28.2632 -79.7056 -4993.27 ENERGY: 261 511.8502 794.6370 1714.1241 45.0699 -218207.2566 13778.2044 37.7825 0.0000 0.0000 -201325.5884 0.0000 -201325.5884 -201325.5884 0.0000 13801.3632 -4662.8020 601161.1795 13801.3632 -4662.8020 LINE MINIMIZER BRACKET: DX 0.00124556 0.00124556 DU -27.6435 104.76 DUDX -75260.4 34814.9 140245 PRESSURE: 262 13853.9 -150.68 95.2417 -158.631 13889.2 -137.394 61.5551 -120.513 13785.7 GPRESSURE: 262 -4312.84 -121.661 3.05408 -131.254 -4537.03 -79.9932 -28.9798 -64.2059 -4969.7 ENERGY: 262 313.6916 745.7969 1708.8944 31.5513 -218066.4607 13792.1142 37.9723 0.0000 0.0000 -201436.4399 0.0000 -201436.4399 -201436.4399 0.0000 13842.9549 -4606.5265 601161.1795 13842.9549 -4606.5265 LINE MINIMIZER BRACKET: DX 0.000865229 0.000380329 DU -33.7346 6.09115 DUDX -75260.4 486.115 34814.9 PRESSURE: 263 13855.4 -149.651 95.4365 -157.601 13892.5 -136.742 61.7489 -119.845 13786.6 GPRESSURE: 263 -4310.29 -120.44 3.16672 -129.42 -4532.57 -78.5579 -28.9734 -63.4047 -4969.14 ENERGY: 263 306.6623 745.2358 1708.7250 31.1027 -218058.8520 13793.1810 37.9836 0.0000 0.0000 -201435.9617 0.0000 -201435.9617 -201435.9617 0.0000 13844.8725 -4603.9997 601161.1795 13844.8725 -4603.9997 LINE MINIMIZER BRACKET: DX 8.65229e-05 0.000380329 DU -0.478226 6.09115 DUDX -7172.03 486.115 34814.9 PRESSURE: 264 13854.1 -150.564 95.2602 -158.516 13889.5 -137.33 61.5729 -120.448 13785.8 GPRESSURE: 264 -4312.59 -121.527 3.06788 -131.059 -4536.6 -79.8495 -28.9799 -64.1251 -4969.64 ENERGY: 264 312.9720 745.7318 1708.8769 31.5052 -218065.7207 13792.2172 37.9734 0.0000 0.0000 -201436.4443 0.0000 -201436.4443 -201436.4443 0.0000 13843.1434 -4606.2768 601161.1795 13843.1434 -4606.2768 LINE MINIMIZER BRACKET: DX 7.78706e-05 8.65229e-06 DU -0.482566 0.0043406 DUDX -7172.03 -280.887 486.115 PRESSURE: 265 13854.1 -150.586 95.2585 -158.537 13889.5 -137.345 61.5711 -120.461 13785.8 GPRESSURE: 265 -4312.64 -121.551 3.06729 -131.094 -4536.67 -79.8785 -28.9794 -64.1423 -4969.66 ENERGY: 265 313.1007 745.7434 1708.8800 31.5134 -218065.8621 13792.2037 37.9732 0.0000 0.0000 -201436.4476 0.0000 -201436.4476 -201436.4476 0.0000 13843.1112 -4606.3208 601161.1795 13843.1112 -4606.3208 LINE MINIMIZER BRACKET: DX 1.5528e-06 7.09949e-06 DU -0.00330521 0.00764581 DUDX -280.887 -143.681 486.115 LINE MINIMIZER REDUCING GRADIENT FROM 469407 TO 469.407 PRESSURE: 266 13851.4 -134.837 93.4971 -142.893 13904.7 -123.423 59.8701 -106.631 13774.7 GPRESSURE: 266 -4324.33 -97.8864 6.70424 -110.053 -4526.49 -52.4659 -28.0853 -45.3304 -4987.39 ENERGY: 266 246.5790 732.8443 1707.6182 29.0998 -218168.5555 13781.5704 37.8052 0.0000 0.0000 -201633.0386 0.0000 -201633.0386 -201633.0386 0.0000 13843.5705 -4612.7355 601161.1795 13843.5705 -4612.7355 PRESSURE: 267 13847.9 -123.043 92.2668 -131.202 13914.3 -103.784 58.6977 -87.0834 13749.4 GPRESSURE: 267 -4338.17 -78.3568 9.97759 -92.6926 -4523.19 -20.1281 -27.5842 -22.0723 -5020.96 ENERGY: 267 263.4520 747.7944 1707.3685 28.5874 -218268.8342 13774.9507 37.6458 0.0000 0.0000 -201709.0354 0.0000 -201709.0354 -201709.0354 0.0000 13837.1892 -4627.4407 601161.1795 13837.1892 -4627.4407 PRESSURE: 268 13843.6 -115.212 91.6241 -123.474 13918.3 -78.7106 58.1139 -62.1009 13710.6 GPRESSURE: 268 -4354.4 -63.1068 12.9176 -79.2121 -4526.87 16.2846 -27.6385 4.65966 -5069.16 ENERGY: 268 359.5801 793.7872 1708.2585 30.1258 -218366.6258 13772.3598 37.4950 0.0000 0.0000 -201665.0195 0.0000 -201665.0195 -201665.0195 0.0000 13824.1732 -4650.1436 601161.1795 13824.1732 -4650.1436 LINE MINIMIZER BRACKET: DX 0.000548058 0.000548058 DU -75.9968 44.0159 DUDX -247752 -28302 189379 PRESSURE: 269 13847.4 -121.792 92.1602 -129.965 13915.1 -100.82 58.5978 -84.1315 13745.1 GPRESSURE: 269 -4340.15 -76.13 10.3847 -90.7246 -4523.27 -15.6047 -27.5524 -18.7807 -5026.39 ENERGY: 269 271.5581 751.8948 1707.4130 28.6581 -218281.7195 13774.3808 37.6256 0.0000 0.0000 -201710.1892 0.0000 -201710.1892 -201710.1892 0.0000 13835.8752 -4629.9361 601161.1795 13835.8752 -4629.9361 LINE MINIMIZER BRACKET: DX 7.14045e-05 0.000476653 DU -1.15373 45.1697 DUDX -28302 -23.6921 189379 LINE MINIMIZER REDUCING GRADIENT FROM 469400 TO 469.4 PRESSURE: 270 13843.9 -123.301 97.0959 -131.583 13899.3 -113.824 63.5356 -97.2111 13765 GPRESSURE: 270 -4354.35 -77.8603 10.1303 -96.284 -4554.52 -37.6067 -21.174 -31.7814 -5021.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 235.9853 730.2883 1705.9460 28.0557 -218387.6444 13766.7817 37.4646 0.0000 0.0000 -201883.1228 0.0000 -201883.1228 -201883.1228 0.0000 13836.0827 -4643.4237 601161.1795 13836.0827 -4643.4237 PRESSURE: 271 13841.5 -125.295 101.609 -133.684 13875 -118.747 68.051 -102.211 13778.5 GPRESSURE: 271 -4368.27 -80.5037 9.03244 -102.694 -4594.45 -53.5196 -15.7734 -39.2278 -5024.57 ENERGY: 271 262.9354 725.3106 1705.1459 28.1843 -218491.1991 13762.6525 37.3171 0.0000 0.0000 -201969.6533 0.0000 -201969.6533 -201969.6533 0.0000 13831.6769 -4662.4286 601161.1795 13831.6769 -4662.4286 PRESSURE: 272 13840.1 -127.655 105.643 -136.151 13842.2 -115.483 72.0843 -99.0242 13785.6 GPRESSURE: 272 -4381.91 -83.7886 6.82521 -109.733 -4642.51 -63.2215 -11.4999 -40.796 -5036.65 ENERGY: 272 352.4983 736.8280 1704.9451 29.0529 -218592.3887 13761.9205 37.1829 0.0000 0.0000 -201969.9610 0.0000 -201969.9610 -201969.9610 0.0000 13822.6333 -4687.0235 601161.1795 13822.6333 -4687.0235 PRESSURE: 273 13839.7 -130.31 109.193 -138.915 13801.4 -104.024 75.6366 -87.6405 13786.2 GPRESSURE: 273 -4395.24 -87.4364 3.34594 -117.192 -4697.89 -66.5755 -8.4292 -36.1472 -5058.22 ENERGY: 273 503.6157 765.6352 1705.3112 30.6735 -218691.0825 13764.6518 37.0621 0.0000 0.0000 -201884.1331 0.0000 -201884.1331 -201884.1331 0.0000 13809.0650 -4717.1161 601161.1795 13809.0650 -4717.1161 LINE MINIMIZER BRACKET: DX 0.000460553 0.000460553 DU -0.307663 85.8279 DUDX -92852.6 94532.2 280395 PRESSURE: 274 13840.7 -126.448 103.701 -134.891 13859.5 -118.145 70.1432 -101.649 13782.9 GPRESSURE: 274 -4375.17 -82.0876 8.08968 -106.154 -4617.62 -59.1005 -13.4962 -40.7851 -5029.52 ENERGY: 274 300.1733 729.0069 1704.9753 28.5291 -218542.4608 13761.8521 37.2478 0.0000 0.0000 -201980.6763 0.0000 -201980.6763 -201980.6763 0.0000 13827.7044 -4674.1026 601161.1795 13827.7044 -4674.1026 LINE MINIMIZER BRACKET: DX 0.000231892 0.000228661 DU -11.023 10.7153 DUDX -92852.6 1355.48 94532.2 PRESSURE: 275 13840.7 -126.323 103.505 -134.758 13861.2 -118.31 69.9467 -101.808 13782.6 GPRESSURE: 275 -4374.48 -81.915 8.2036 -105.791 -4615.2 -58.6181 -13.7066 -40.7092 -5028.91 ENERGY: 275 295.7315 728.4503 1704.9860 28.4863 -218537.3203 13761.8930 37.2546 0.0000 0.0000 -201980.5187 0.0000 -201980.5187 -201980.5187 0.0000 13828.1623 -4672.8630 601161.1795 13828.1623 -4672.8630 LINE MINIMIZER BRACKET: DX 2.31892e-05 0.000228661 DU -0.157591 10.7153 DUDX -8086.47 1355.48 94532.2 PRESSURE: 276 13840.7 -126.431 103.688 -134.873 13859.7 -118.168 70.1308 -101.67 13782.9 GPRESSURE: 276 -4375.1 -82.0645 8.10641 -106.114 -4617.38 -59.0615 -13.5076 -40.7829 -5029.46 ENERGY: 276 299.7220 728.9493 1704.9763 28.5248 -218541.9556 13761.8580 37.2485 0.0000 0.0000 -201980.6768 0.0000 -201980.6768 -201980.6768 0.0000 13827.7493 -4673.9788 601161.1795 13827.7493 -4673.9788 LINE MINIMIZER BRACKET: DX 2.08703e-05 2.31892e-06 DU -0.158124 0.000533516 DUDX -8086.47 411.312 1355.48 LINE MINIMIZER REDUCING GRADIENT FROM 577752 TO 577.752 PRESSURE: 277 13841.3 -117.199 102.041 -125.71 13897.2 -122.195 68.4163 -105.866 13792 GPRESSURE: 277 -4388.75 -77.0087 0.775081 -99.6983 -4590.64 -63.9716 -18.5824 -54.5867 -5042.59 ENERGY: 277 248.9482 718.9184 1703.6454 28.0626 -218658.5131 13761.8926 37.0794 0.0000 0.0000 -202159.9665 0.0000 -202159.9665 -202159.9665 0.0000 13843.5268 -4673.9942 601161.1795 13843.5268 -4673.9942 PRESSURE: 278 13842.5 -109.493 99.8015 -118.072 13926.1 -124.008 66.1124 -107.847 13800.2 GPRESSURE: 278 -4402.45 -73.9837 -7.93745 -95.182 -4572.7 -69.0357 -24.9163 -68.7048 -5060.11 ENERGY: 278 243.2786 728.2190 1702.7844 28.2261 -218772.2044 13765.3382 36.9165 0.0000 0.0000 -202267.4417 0.0000 -202267.4417 -202267.4417 0.0000 13856.2330 -4678.4198 601161.1795 13856.2330 -4678.4198 PRESSURE: 279 13844.1 -103.173 97.0122 -111.821 13946.5 -123.496 63.2548 -107.505 13807.3 GPRESSURE: 279 -4416.22 -73.2129 -17.5035 -92.7994 -4564.74 -74.3622 -32.0211 -83.1172 -5080.38 ENERGY: 279 282.6643 756.0639 1702.4201 29.1969 -218882.9992 13772.3575 36.7598 0.0000 0.0000 -202303.5367 0.0000 -202303.5367 -202303.5367 0.0000 13865.9771 -4687.1141 601161.1795 13865.9771 -4687.1141 PRESSURE: 280 13846.3 -98.135 93.643 -106.85 13959.2 -120.662 59.8211 -104.84 13813.2 GPRESSURE: 280 -4428.4 -74.0589 -33.0377 -89.4187 -4565.59 -83.4731 -41.6671 -95.7333 -5099.55 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 280 CPU: 1.12201, 0.0035014/step Wall: 1.12201, 0.0035014/step, 0.00167289 hours remaining, 211.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 366.5629 801.6451 1702.6343 31.2258 -218990.8883 13783.1260 36.6092 0.0000 0.0000 -202269.0850 0.0000 -202269.0850 -202269.0850 0.0000 13872.8918 -4697.8442 601161.1795 13872.8918 -4697.8442 LINE MINIMIZER BRACKET: DX 0.00037248 0.00037248 DU -36.0951 34.4518 DUDX -195062 -11185 163217 PRESSURE: 281 13844.3 -102.599 96.7009 -111.252 13948.2 -123.367 62.9371 -107.394 13807.9 GPRESSURE: 281 -4415.92 -72.5167 -24.1085 -89.431 -4562.39 -79.011 -35.0299 -83.1628 -5079.97 ENERGY: 281 288.9518 759.6528 1702.4092 29.3398 -218893.9730 13773.2724 36.7445 0.0000 0.0000 -202303.6025 0.0000 -202303.6025 -202303.6025 0.0000 13866.7982 -4686.0939 601161.1795 13866.7982 -4686.0939 LINE MINIMIZER BRACKET: DX 3.7248e-05 0.000335232 DU -0.0657942 34.5176 DUDX -11185 6200.37 163217 PRESSURE: 282 13844.2 -102.823 96.8276 -111.475 13947.6 -123.441 63.0671 -107.462 13807.6 GPRESSURE: 282 -4415.39 -72.5025 -23.7213 -89.4859 -4562.44 -78.808 -34.7356 -82.6077 -5079.14 ENERGY: 282 286.4096 758.1661 1702.4111 29.2800 -218889.7155 13772.9212 36.7504 0.0000 0.0000 -202303.7771 0.0000 -202303.7771 -202303.7771 0.0000 13866.4898 -4685.6552 601161.1795 13866.4898 -4685.6552 LINE MINIMIZER BRACKET: DX 2.27533e-05 1.44947e-05 DU -0.240391 0.174596 DUDX -11185 -774.199 6200.37 PRESSURE: 283 13844.2 -102.796 96.8175 -111.448 13947.7 -123.437 63.0566 -107.458 13807.7 GPRESSURE: 283 -4415.43 -72.4992 -23.7578 -89.4755 -4562.43 -78.8332 -34.7633 -82.6657 -5079.22 ENERGY: 283 286.6607 758.3135 1702.4108 29.2859 -218890.1133 13772.9608 36.7498 0.0000 0.0000 -202303.7316 0.0000 -202303.7316 -202303.7316 0.0000 13866.5258 -4685.6936 601161.1795 13866.5258 -4685.6936 LINE MINIMIZER BRACKET: DX 2.27533e-05 1.44947e-06 DU -0.240391 0.0454865 DUDX -11185 -774.199 -76.3531 PRESSURE: 284 13844.2 -102.823 96.8277 -111.475 13947.6 -123.441 63.067 -107.462 13807.6 GPRESSURE: 284 -4415.39 -72.5025 -23.7212 -89.4859 -4562.44 -78.8078 -34.7357 -82.6079 -5079.14 ENERGY: 284 286.4096 758.1661 1702.4111 29.2800 -218889.7155 13772.9212 36.7504 0.0000 0.0000 -202303.7772 0.0000 -202303.7772 -202303.7772 0.0000 13866.4899 -4685.6552 601161.1795 13866.4899 -4685.6552 LINE MINIMIZER REDUCING GRADIENT FROM 572669 TO 572.669 PRESSURE: 285 13847.4 -104.108 105.001 -112.786 13944.1 -113.471 71.169 -97.7806 13823 GPRESSURE: 285 -4427.02 -70.6361 -8.34091 -93.604 -4581.05 -60.4167 -19.35 -62.8376 -5069.11 ENERGY: 285 240.7367 743.1760 1701.4755 28.8288 -219007.9807 13781.5949 36.5881 0.0000 0.0000 -202475.5807 0.0000 -202475.5807 -202475.5807 0.0000 13871.5153 -4692.3923 601161.1795 13871.5153 -4692.3923 PRESSURE: 286 13850.2 -107.926 112.897 -116.629 13933.9 -102.123 78.9935 -86.7199 13838.2 GPRESSURE: 286 -4439.39 -71.2927 6.33521 -100.107 -4606.56 -43.3067 -4.81506 -44.4491 -5061.55 ENERGY: 286 232.2631 744.4327 1701.1001 29.3626 -219123.3595 13793.5698 36.4371 0.0000 0.0000 -202586.1942 0.0000 -202586.1942 -202586.1942 0.0000 13874.1013 -4702.5013 601161.1795 13874.1013 -4702.5013 PRESSURE: 287 13852.7 -114.144 120.488 -122.872 13917.3 -89.5521 86.5114 -74.4387 13853.2 GPRESSURE: 287 -4452.37 -73.9563 19.8851 -108.608 -4637.78 -27.7448 8.45702 -27.7249 -5057.13 ENERGY: 287 259.7599 762.8260 1701.3506 30.7640 -219235.8594 13809.0986 36.2972 0.0000 0.0000 -202635.7632 0.0000 -202635.7632 -202635.7632 0.0000 13874.4107 -4715.7593 601161.1795 13874.4107 -4715.7593 PRESSURE: 288 13855 -122.604 127.718 -131.357 13895 -76.0578 93.6702 -61.2328 13868.3 GPRESSURE: 288 -4465.8 -78.0224 31.949 -118.76 -4673.11 -13.9081 20.1815 -12.8291 -5056.17 ENERGY: 288 321.5749 799.3983 1702.3734 32.9721 -219345.4505 13828.6566 36.1685 0.0000 0.0000 -202624.3068 0.0000 -202624.3068 -202624.3068 0.0000 13872.7522 -4731.6904 601161.1795 13872.7522 -4731.6904 LINE MINIMIZER BRACKET: DX 0.000353591 0.000353591 DU -49.5691 11.4564 DUDX -229020 -56959.8 113537 PRESSURE: 289 13853.5 -116.606 122.825 -125.34 13910.8 -85.3754 88.8246 -70.3545 13858 GPRESSURE: 289 -4456.59 -75.1458 23.9094 -111.672 -4648.66 -23.1197 12.3734 -22.79 -5056.42 ENERGY: 289 275.7838 772.2699 1701.5793 31.3791 -219271.0783 13814.8529 36.2550 0.0000 0.0000 -202638.9583 0.0000 -202638.9583 -202638.9583 0.0000 13874.0877 -4720.5558 601161.1795 13874.0877 -4720.5558 LINE MINIMIZER BRACKET: DX 0.000112693 0.000240898 DU -3.19513 14.6516 DUDX -56959.8 -2669.08 113537 PRESSURE: 290 13853.6 -117.164 123.32 -125.901 13909.3 -84.4581 89.3174 -69.4567 13859 GPRESSURE: 290 -4457.49 -75.4141 24.7488 -112.352 -4651.05 -22.1588 13.1888 -21.7495 -5056.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 279.6649 774.5764 1701.6395 31.5217 -219278.5765 13816.1512 36.2461 0.0000 0.0000 -202638.7767 0.0000 -202638.7767 -202638.7767 0.0000 13873.9978 -4721.6136 601161.1795 13873.9978 -4721.6136 LINE MINIMIZER BRACKET: DX 0.000112693 2.40898e-05 DU -3.19513 0.181598 DUDX -56959.8 -2669.08 8980.13 PRESSURE: 291 13853.5 -116.673 122.892 -125.408 13910.6 -85.2474 88.8924 -70.2314 13858.1 GPRESSURE: 291 -4456.73 -75.1735 24.0213 -111.756 -4648.98 -22.9843 12.4872 -22.6477 -5056.41 ENERGY: 291 276.2821 772.5653 1701.5870 31.3975 -219272.1036 13815.0207 36.2538 0.0000 0.0000 -202638.9973 0.0000 -202638.9973 -202638.9973 0.0000 13874.0656 -4720.7043 601161.1795 13874.0656 -4720.7043 LINE MINIMIZER BRACKET: DX 3.14956e-06 2.09403e-05 DU -0.038969 0.220567 DUDX -2669.08 -1147.33 8980.13 PRESSURE: 292 13853.5 -116.731 122.931 -125.467 13910.5 -85.1685 88.9302 -70.1522 13858.2 GPRESSURE: 292 -4456.8 -75.2066 24.0914 -111.824 -4649.18 -22.9027 12.5504 -22.5556 -5056.39 ENERGY: 292 276.6150 772.7634 1701.5921 31.4098 -219272.7373 13815.1358 36.2530 0.0000 0.0000 -202638.9682 0.0000 -202638.9682 -202638.9682 0.0000 13874.0645 -4720.7889 601161.1795 13874.0645 -4720.7889 LINE MINIMIZER BRACKET: DX 3.14956e-06 2.09403e-06 DU -0.038969 0.029131 DUDX -2669.08 -1147.33 -134.377 PRESSURE: 293 13853.5 -116.673 122.892 -125.408 13910.6 -85.2471 88.8924 -70.2314 13858.1 GPRESSURE: 293 -4456.73 -75.1738 24.0212 -111.756 -4648.98 -22.984 12.4872 -22.6477 -5056.41 ENERGY: 293 276.2821 772.5653 1701.5870 31.3975 -219272.1039 13815.0207 36.2538 0.0000 0.0000 -202638.9975 0.0000 -202638.9975 -202638.9975 0.0000 13874.0656 -4720.7044 601161.1795 13874.0656 -4720.7044 LINE MINIMIZER REDUCING GRADIENT FROM 474367 TO 474.367 PRESSURE: 294 13861.2 -105.254 119.449 -114 13945.8 -86.4861 85.3305 -71.8229 13840.5 GPRESSURE: 294 -4460.91 -58.4002 21.6219 -98.526 -4624.52 -23.0977 7.78498 -24.6236 -5089.65 ENERGY: 294 231.9703 757.2932 1701.2621 30.5485 -219422.3904 13836.4035 36.1009 0.0000 0.0000 -202828.8120 0.0000 -202828.8120 -202828.8120 0.0000 13882.5018 -4725.0305 601161.1795 13882.5018 -4725.0305 PRESSURE: 295 13869.3 -94.4584 114.13 -103.214 13974.7 -81.5993 79.894 -67.2865 13816.3 GPRESSURE: 295 -4465.77 -42.0731 16.8668 -86.3961 -4605.5 -18.9547 0.664876 -22.7087 -5129.79 ENERGY: 295 254.9169 760.0960 1701.9290 31.0803 -219568.7571 13863.2574 35.9592 0.0000 0.0000 -202921.5183 0.0000 -202921.5183 -202921.5183 0.0000 13886.7634 -4733.6843 601161.1795 13886.7634 -4733.6843 PRESSURE: 296 13878.1 -83.8145 106.973 -92.5794 13998.7 -70.8317 72.6183 -56.8706 13785.8 GPRESSURE: 296 -4470.96 -24.7956 9.69937 -74.6941 -4589.17 -11.0473 -8.96543 -17.2506 -5176.66 ENERGY: 296 341.5443 782.9843 1703.7669 33.0476 -219711.0347 13896.6332 35.8288 0.0000 0.0000 -202917.2296 0.0000 -202917.2296 -202917.2296 0.0000 13887.5350 -4745.5985 601161.1795 13887.5350 -4745.5985 LINE MINIMIZER BRACKET: DX 0.000503032 0.000503032 DU -92.7063 4.28865 DUDX -280967 -88747.8 103481 PRESSURE: 297 13873.2 -89.616 111.09 -98.3772 13986.2 -77.3962 76.7988 -63.2441 13803.1 GPRESSURE: 297 -4468.1 -34.4372 13.9058 -81.0606 -4597.95 -15.7609 -3.39783 -20.6028 -5150.32 ENERGY: 297 286.8106 767.8395 1702.5934 31.7929 -219634.0911 13877.5760 35.8983 0.0000 0.0000 -202931.5804 0.0000 -202931.5804 -202931.5804 0.0000 13887.5081 -4738.7888 601161.1795 13887.5081 -4738.7888 LINE MINIMIZER BRACKET: DX 0.000229472 0.00027356 DU -10.0621 14.3508 DUDX -88747.8 -1242.07 103481 PRESSURE: 298 13873.7 -89.0441 110.709 -97.8054 13987.4 -76.824 76.4132 -62.6894 13801.5 GPRESSURE: 298 -4468.4 -33.5149 13.5255 -80.4344 -4597.08 -15.3385 -3.90845 -20.3146 -5152.86 ENERGY: 298 291.4782 769.0586 1702.6903 31.8984 -219641.8737 13879.3810 35.8912 0.0000 0.0000 -202931.4760 0.0000 -202931.4760 -202931.4760 0.0000 13887.5424 -4739.4469 601161.1795 13887.5424 -4739.4469 LINE MINIMIZER BRACKET: DX 0.000229472 2.7356e-05 DU -10.0621 0.10444 DUDX -88747.8 -1242.07 9203.47 PRESSURE: 299 13873.3 -89.546 111.048 -98.3087 13986.3 -77.3215 76.7569 -63.1724 13802.9 GPRESSURE: 299 -4468.16 -34.3256 13.8613 -80.9873 -4597.85 -15.7029 -3.44987 -20.5629 -5150.65 ENERGY: 299 287.3737 767.9855 1702.6051 31.8056 -219635.1190 13877.7947 35.8974 0.0000 0.0000 -202931.6571 0.0000 -202931.6571 -202931.6571 0.0000 13887.4978 -4738.8849 601161.1795 13887.4978 -4738.8849 LDB: ============= START OF LOAD BALANCING ============== 6.57551 LDB: Largest compute 4820 load 0.030339 is 20.6% of average load 0.147148 LDB: Average compute 0.001888 is 1.3% of average load 0.147148 LDB: TIME 6.57779 LOAD: AVG 0.147148 MAX 0.190966 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 211.633 MB LDB: TIME 6.57807 LOAD: AVG 0.147148 MAX 0.190966 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.719 MB LDB: TIME 6.57816 LOAD: AVG 0.147148 MAX 0.190966 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6.57999 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6.58428 LINE MINIMIZER BRACKET: DX 3.35762e-06 2.39984e-05 DU -0.0766477 0.181087 DUDX -1242.07 39.925 9203.47 LINE MINIMIZER REDUCING GRADIENT FROM 528077 TO 528.077 PRESSURE: 300 13878 -90.9467 107.652 -99.6959 13982.3 -92.6801 73.1288 -78.8442 13855.7 GPRESSURE: 300 -4475.13 -32.3612 4.32586 -79.3854 -4613.06 -33.9816 -10.4133 -37.4501 -5099.74 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00348516 s/step 0.0201688 days/ns 214.277 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 243.5300 745.5172 1701.6979 31.5134 -219794.9007 13905.9768 35.7498 0.0000 0.0000 -203130.9155 0.0000 -203130.9155 -203130.9155 0.0000 13905.3333 -4729.3082 601161.1795 13905.3333 -4729.3082 PRESSURE: 301 13884 -91.9952 103.777 -100.733 13975.5 -102.44 69.0205 -88.918 13901.7 GPRESSURE: 301 -4478.63 -30.8865 -5.82685 -81.1262 -4631.35 -50.1586 -18.1813 -50.6562 -5064.56 ENERGY: 301 242.1601 749.0160 1701.6347 32.3643 -219950.6517 13939.4341 35.6167 0.0000 0.0000 -203250.4257 0.0000 -203250.4257 -203250.4257 0.0000 13920.3881 -4724.8502 601161.1795 13920.3881 -4724.8502 PRESSURE: 302 13891.4 -92.575 99.3874 -101.3 13966.1 -106.511 64.3994 -93.303 13940.4 GPRESSURE: 302 -4481.48 -28.6438 -17.9862 -83.2127 -4651.33 -63.463 -27.6881 -60.2583 -5039.4 ENERGY: 302 288.2838 774.3770 1702.2964 34.3883 -220102.3735 13978.5104 35.4982 0.0000 0.0000 -203289.0195 0.0000 -203289.0195 -203289.0195 0.0000 13932.6430 -4724.0719 601161.1795 13932.6430 -4724.0719 PRESSURE: 303 13900.5 -92.4587 94.5264 -101.172 13954.4 -104.781 59.3075 -91.8867 13971.8 GPRESSURE: 303 -4483.66 -24.632 -32.2818 -85.0989 -4671.33 -73.8218 -38.9536 -65.8528 -5025.2 ENERGY: 303 385.6423 818.5759 1703.6651 37.6452 -220250.0404 14023.7201 35.3943 0.0000 0.0000 -203245.3974 0.0000 -203245.3974 -203245.3974 0.0000 13942.2382 -4726.7302 601161.1795 13942.2382 -4726.7302 LINE MINIMIZER BRACKET: DX 0.000452074 0.000452074 DU -38.5938 43.6221 DUDX -174341 7113.38 189668 PRESSURE: 304 13890.6 -92.5456 99.8631 -101.272 13967.1 -106.365 64.8988 -93.1264 13936.9 GPRESSURE: 304 -4481.21 -28.9015 -16.6181 -82.9606 -4649.23 -62.1757 -26.6338 -59.4841 -5041.4 ENERGY: 304 281.3128 770.9089 1702.1974 34.1285 -220087.3812 13974.3385 35.5094 0.0000 0.0000 -203288.9858 0.0000 -203288.9858 -203288.9858 0.0000 13931.5580 -4723.9474 601161.1795 13931.5580 -4723.9474 LINE MINIMIZER BRACKET: DX 4.52074e-05 0.000452074 DU -0.0337012 43.6221 DUDX -11560.5 7113.38 189668 PRESSURE: 305 13891.1 -92.5681 99.608 -101.294 13966.6 -106.451 64.631 -93.2271 13938.8 GPRESSURE: 305 -4481.36 -28.754 -17.3407 -83.0824 -4650.34 -62.8338 -27.1989 -59.9158 -5040.27 ENERGY: 305 285.0061 772.7535 1702.2500 34.2674 -220095.6143 13976.6103 35.5033 0.0000 0.0000 -203289.2237 0.0000 -203289.2237 -203289.2237 0.0000 13932.1610 -4723.9920 601161.1795 13932.1610 -4723.9920 LINE MINIMIZER BRACKET: DX 2.47479e-05 2.04596e-05 DU -0.237946 0.204245 DUDX -11560.5 -1576.59 7113.38 PRESSURE: 306 13891.1 -92.5709 99.5867 -101.297 13966.5 -106.458 64.6093 -93.2374 13939 GPRESSURE: 306 -4481.37 -28.7418 -17.397 -83.0901 -4650.44 -62.8885 -27.2416 -59.9528 -5040.19 ENERGY: 306 285.3183 772.9086 1702.2545 34.2791 -220096.3090 13976.7986 35.5028 0.0000 0.0000 -203289.2473 0.0000 -203289.2473 -203289.2473 0.0000 13932.2053 -4724.0013 601161.1795 13932.2053 -4724.0013 LINE MINIMIZER BRACKET: DX 2.04596e-06 1.84136e-05 DU -0.023587 0.227832 DUDX -1576.59 -751.063 7113.38 PRESSURE: 307 13891.1 -92.5708 99.5762 -101.296 13966.5 -106.463 64.5975 -93.2448 13939.1 GPRESSURE: 307 -4481.38 -28.733 -17.4411 -83.0975 -4650.53 -62.9405 -27.2763 -59.9831 -5040.1 ENERGY: 307 285.6002 773.0484 1702.2585 34.2896 -220096.9397 13976.9751 35.5023 0.0000 0.0000 -203289.2656 0.0000 -203289.2656 -203289.2656 0.0000 13932.2485 -4724.0061 601161.1795 13932.2485 -4724.0061 LINE MINIMIZER BRACKET: DX 1.84136e-06 1.65722e-05 DU -0.0183249 0.246157 DUDX -751.063 -7.62587 7113.38 LINE MINIMIZER REDUCING GRADIENT FROM 555331 TO 555.331 PRESSURE: 308 13912.4 -79.9038 102.729 -88.5791 14019.2 -94.1651 67.3815 -81.4327 13909 GPRESSURE: 308 -4474.39 -22.939 -10.3279 -72.2026 -4623.46 -26.1054 -26.9868 -52.9559 -5090.54 ENERGY: 308 247.0969 762.0688 1700.7641 32.0940 -220300.5483 14014.6113 35.3735 0.0000 0.0000 -203508.5397 0.0000 -203508.5397 -203508.5397 0.0000 13946.8943 -4729.4649 601161.1795 13946.8943 -4729.4649 PRESSURE: 309 13934.1 -70.6984 107.317 -79.3249 14059.9 -71.6121 71.6006 -59.3694 13876.3 GPRESSURE: 309 -4468.69 -19.7817 -5.33171 -65.2728 -4604.41 13.1782 -27.6583 -40.8455 -5150.74 ENERGY: 309 304.7041 771.5573 1700.8574 33.1599 -220498.3732 14061.5750 35.2671 0.0000 0.0000 -203591.2525 0.0000 -203591.2525 -203591.2525 0.0000 13956.7518 -4741.2801 601161.1795 13956.7518 -4741.2801 PRESSURE: 310 13956.2 -64.9889 113.171 -73.5652 14087.7 -39.2741 77.0845 -27.5181 13841.3 GPRESSURE: 310 -4464.46 -20.7278 -1.75755 -63.5424 -4597.38 54.4597 -28.9784 -24.86 -5216.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 453.1482 803.8301 1702.8430 37.7164 -220690.1604 14117.1210 35.1831 0.0000 0.0000 -203540.3187 0.0000 -203540.3187 -203540.3187 0.0000 13961.7287 -4759.5727 601161.1795 13961.7287 -4759.5727 LINE MINIMIZER BRACKET: DX 0.000519463 0.000519463 DU -82.7128 50.9338 DUDX -288428 -28915.8 218333 PRESSURE: 311 13936.6 -69.8661 107.908 -78.4843 14063.7 -68.4295 72.149 -56.2433 13872.4 GPRESSURE: 311 -4468.1 -19.6352 -4.85683 -64.7934 -4602.91 17.725 -27.7224 -39.127 -5157.91 ENERGY: 311 317.0285 773.8467 1700.9690 33.4937 -220520.4722 14067.4741 35.2564 0.0000 0.0000 -203592.4037 0.0000 -203592.4037 -203592.4037 0.0000 13957.5829 -4742.9757 601161.1795 13957.5829 -4742.9757 LINE MINIMIZER BRACKET: DX 5.91521e-05 0.000460311 DU -1.15123 52.085 DUDX -28915.8 -604.648 218333 PRESSURE: 312 13938.5 -69.2408 108.39 -77.8562 14066.6 -65.8578 72.5987 -53.7142 13869.4 GPRESSURE: 312 -4467.69 -19.5608 -4.50796 -64.4569 -4601.88 21.326 -27.8266 -37.8216 -5163.66 ENERGY: 312 327.5320 775.9578 1701.0778 33.7874 -220537.6669 14072.1403 35.2483 0.0000 0.0000 -203591.9233 0.0000 -203591.9233 -203591.9233 0.0000 13958.1646 -4744.4103 601161.1795 13958.1646 -4744.4103 LINE MINIMIZER BRACKET: DX 5.91521e-05 4.60311e-05 DU -1.15123 0.48039 DUDX -28915.8 -604.648 21765 PRESSURE: 313 13936.8 -69.8004 107.958 -78.4195 14064 -68.1763 72.1936 -55.9942 13872.1 GPRESSURE: 313 -4468.07 -19.6216 -4.81857 -64.7572 -4602.81 18.086 -27.7274 -38.9941 -5158.49 ENERGY: 313 318.0460 774.0484 1700.9792 33.5218 -220522.2020 14067.9338 35.2556 0.0000 0.0000 -203592.4171 0.0000 -203592.4171 -203592.4171 0.0000 13957.6383 -4743.1209 601161.1795 13957.6383 -4743.1209 LINE MINIMIZER BRACKET: DX 4.60311e-06 4.1428e-05 DU -0.0134265 0.493817 DUDX -604.648 1633.33 21765 PRESSURE: 314 13936.8 -69.8097 107.947 -78.4283 14064 -68.2168 72.1835 -56.0329 13872.2 GPRESSURE: 314 -4468.06 -19.6237 -4.82659 -64.7599 -4602.82 18.0259 -27.7273 -39.0129 -5158.38 ENERGY: 314 317.8627 774.0119 1700.9774 33.5168 -220521.8620 14067.8542 35.2557 0.0000 0.0000 -203592.3834 0.0000 -203592.3834 -203592.3834 0.0000 13957.6340 -4743.0899 601161.1795 13957.6340 -4743.0899 LINE MINIMIZER BRACKET: DX 8.26166e-07 4.1428e-05 DU -0.0337409 0.493817 DUDX 1230.97 1633.33 21765 PRESSURE: 315 13936.8 -69.8002 107.957 -78.4196 14064 -68.1765 72.1938 -55.9942 13872.1 GPRESSURE: 315 -4468.07 -19.6214 -4.81886 -64.7573 -4602.81 18.0858 -27.7273 -38.994 -5158.49 ENERGY: 315 318.0460 774.0484 1700.9792 33.5218 -220522.2018 14067.9338 35.2556 0.0000 0.0000 -203592.4170 0.0000 -203592.4170 -203592.4170 0.0000 13957.6382 -4743.1210 601161.1795 13957.6382 -4743.1210 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 684441 TO 684.441 PRESSURE: 316 13936.6 -80.6247 107.274 -89.212 14045.6 -88.677 71.4852 -76.5621 13925.9 GPRESSURE: 316 -4470.92 -29.76 -2.68161 -77.673 -4629.16 -9.90805 -22.2099 -50.0468 -5097.72 ENERGY: 316 241.0587 753.6900 1699.7050 31.0149 -220533.5491 14066.4573 35.2615 0.0000 0.0000 -203706.3617 0.0000 -203706.3617 -203706.3617 0.0000 13969.3680 -4732.6006 601161.1795 13969.3680 -4732.6006 PRESSURE: 317 13935.5 -93.7631 107.077 -102.316 14013.8 -103.375 71.2629 -91.3263 13975.2 GPRESSURE: 317 -4475.56 -42.5721 -0.621798 -93.075 -4669.25 -33.0915 -16.6921 -56.4637 -5043.38 ENERGY: 317 233.3243 743.1995 1698.9548 29.8483 -220544.7935 14065.7861 35.2718 0.0000 0.0000 -203738.4087 0.0000 -203738.4087 -203738.4087 0.0000 13974.8328 -4729.3963 601161.1795 13974.8328 -4729.3963 PRESSURE: 318 13933.3 -109.139 107.284 -117.659 13968.9 -111.906 71.4432 -99.9243 14019.6 GPRESSURE: 318 -4481.88 -57.902 1.26143 -110.809 -4722.77 -51.0196 -11.2328 -57.7405 -4996 ENERGY: 318 298.4245 740.9936 1698.6493 29.7102 -220555.9791 14066.0405 35.2863 0.0000 0.0000 -203686.8747 0.0000 -203686.8747 -203686.8747 0.0000 13973.9367 -4733.5483 601161.1795 13973.9367 -4733.5483 LINE MINIMIZER BRACKET: DX 0.000233874 0.000233874 DU -32.047 51.534 DUDX -313532 40604.6 401384 PRESSURE: 319 13935.6 -92.1447 107.076 -100.702 14018.1 -101.996 71.2658 -89.9395 13969.8 GPRESSURE: 319 -4474.94 -40.9743 -0.850396 -91.1913 -4663.98 -30.6857 -17.3219 -55.9794 -5049.25 ENERGY: 319 230.5721 743.9626 1699.0176 29.9250 -220543.5288 14065.8227 35.2704 0.0000 0.0000 -203738.9583 0.0000 -203738.9583 -203738.9583 0.0000 13974.5279 -4729.3909 601161.1795 13974.5279 -4729.3909 LINE MINIMIZER BRACKET: DX 0.000207144 2.67306e-05 DU -32.5967 0.549668 DUDX -313532 -263.74 40604.6 LINE MINIMIZER REDUCING GRADIENT FROM 157348 TO 157.348 PRESSURE: 320 13942.3 -89.154 110.898 -97.6337 14034.6 -97.1268 74.9876 -85.2442 13963.7 GPRESSURE: 320 -4479.36 -37.855 4.59206 -85.3115 -4653.73 -19.8814 -10.2249 -46.5551 -5069.38 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 320 CPU: 1.27293, 0.00377307/step Wall: 1.27293, 0.00377307/step, 0.00176077 hours remaining, 214.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 222.5905 722.7600 1698.2641 28.5241 -220584.7598 14064.2566 35.3112 0.0000 0.0000 -203813.0533 0.0000 -203813.0533 -203813.0533 0.0000 13980.2188 -4734.1581 601161.1795 13980.2188 -4734.1581 PRESSURE: 321 13948.4 -87.6882 114.994 -96.0899 14045 -88.2307 78.9878 -76.5191 13952.6 GPRESSURE: 321 -4486.52 -37.5511 11.4156 -83.9852 -4652.92 -7.92581 -2.05853 -35.6269 -5095.44 ENERGY: 321 253.3825 720.2707 1698.2976 28.4709 -220625.5423 14064.5028 35.3591 0.0000 0.0000 -203825.2586 0.0000 -203825.2586 -203825.2586 0.0000 13982.0098 -4744.9617 601161.1795 13982.0098 -4744.9617 PRESSURE: 322 13953.8 -87.7738 119.403 -96.0997 14049.3 -75.2673 83.2996 -63.7274 13936.6 GPRESSURE: 322 -4495.28 -38.8602 18.0351 -84.3086 -4658.29 6.70957 6.29868 -21.7379 -5128.05 ENERGY: 322 319.9801 738.8370 1699.1232 29.7321 -220665.9219 14066.3223 35.4141 0.0000 0.0000 -203776.5131 0.0000 -203776.5131 -203776.5131 0.0000 13979.9004 -4760.5392 601161.1795 13979.9004 -4760.5392 LINE MINIMIZER BRACKET: DX 0.00066921 0.00066921 DU -12.2054 48.7455 DUDX -64237.3 26585.5 115061 PRESSURE: 323 13946.7 -87.9728 113.749 -96.3973 14042.5 -91.2848 77.7726 -79.5226 13956.4 GPRESSURE: 323 -4484.21 -37.4879 9.38945 -84.2187 -4652.51 -11.7685 -4.51506 -39.1785 -5087 ENERGY: 323 240.3521 718.9434 1698.2080 28.3498 -220613.4833 14064.2552 35.3441 0.0000 0.0000 -203828.0305 0.0000 -203828.0305 -203828.0305 0.0000 13981.8798 -4741.2384 601161.1795 13981.8798 -4741.2384 LINE MINIMIZER BRACKET: DX 0.000470753 0.000198457 DU -14.9773 2.7719 DUDX -64237.3 -181.165 26585.5 PRESSURE: 324 13946.9 -87.9367 113.878 -96.3594 14042.8 -90.9925 77.8985 -79.2353 13956.1 GPRESSURE: 324 -4484.43 -37.4832 9.59867 -84.1889 -4652.53 -11.3956 -4.26634 -38.8324 -5087.82 ENERGY: 324 241.5088 718.9952 1698.2140 28.3566 -220614.6861 14064.2724 35.3456 0.0000 0.0000 -203827.9935 0.0000 -203827.9935 -203827.9935 0.0000 13981.9063 -4741.5921 601161.1795 13981.9063 -4741.5921 LINE MINIMIZER BRACKET: DX 0.000470753 1.98457e-05 DU -14.9773 0.0369893 DUDX -64237.3 -181.165 2497.79 PRESSURE: 325 13946.7 -87.9649 113.766 -96.3892 14042.5 -91.259 77.7903 -79.4969 13956.4 GPRESSURE: 325 -4484.23 -37.4815 9.41569 -84.2119 -4652.51 -11.7344 -4.48301 -39.1476 -5087.09 ENERGY: 325 240.4663 718.9478 1698.2086 28.3504 -220613.6244 14064.2602 35.3443 0.0000 0.0000 -203828.0468 0.0000 -203828.0468 -203828.0468 0.0000 13981.8800 -4741.2757 601161.1795 13981.8800 -4741.2757 LINE MINIMIZER BRACKET: DX 1.98457e-06 1.78612e-05 DU -0.0162266 0.0532159 DUDX -181.165 86.7697 2497.79 LINE MINIMIZER REDUCING GRADIENT FROM 182656 TO 182.656 PRESSURE: 326 13950.6 -91.1418 115.265 -99.4621 14036 -93.9986 79.0769 -82.427 13959.4 GPRESSURE: 326 -4489.74 -46.3907 9.27649 -88.7264 -4669.22 -13.3187 -1.78683 -42.4193 -5097.54 ENERGY: 326 224.8595 713.9643 1697.8683 28.2223 -220688.8013 14068.1650 35.4173 0.0000 0.0000 -203920.3045 0.0000 -203920.3045 -203920.3045 0.0000 13981.9914 -4752.1687 601161.1795 13981.9914 -4752.1687 PRESSURE: 327 13955 -94.9091 115.914 -103.121 14025.7 -95.7997 79.5177 -84.4181 13961.3 GPRESSURE: 327 -4495.28 -55.9797 8.17752 -94.1506 -4689.03 -15.833 0.126217 -46.0559 -5108.91 ENERGY: 327 237.5847 719.3381 1698.2656 29.2416 -220762.8385 14075.3240 35.4929 0.0000 0.0000 -203967.5915 0.0000 -203967.5915 -203967.5915 0.0000 13980.6833 -4764.4095 601161.1795 13980.6833 -4764.4095 PRESSURE: 328 13959.7 -99.3781 115.719 -107.485 14011.4 -96.5357 79.1139 -85.3437 13962.1 GPRESSURE: 328 -4500.73 -66.4883 6.14514 -100.645 -4712.84 -18.8082 1.32962 -49.6387 -5121.05 ENERGY: 328 277.8026 735.3585 1699.4429 31.5168 -220835.6722 14085.2250 35.5711 0.0000 0.0000 -203970.7553 0.0000 -203970.7553 -203970.7553 0.0000 13977.7582 -4778.2084 601161.1795 13977.7582 -4778.2084 PRESSURE: 329 13964.6 -104.546 114.691 -112.545 13992.9 -96.1534 77.8773 -85.1523 13961.7 GPRESSURE: 329 -4506.07 -78.0209 3.19384 -108.202 -4741.15 -21.8737 1.85722 -52.8206 -5133.96 ENERGY: 329 344.4415 762.4312 1701.4568 35.2476 -220907.4821 14097.5511 35.6519 0.0000 0.0000 -203930.7019 0.0000 -203930.7019 -203930.7019 0.0000 13973.0919 -4793.7259 601161.1795 13973.0919 -4793.7259 LINE MINIMIZER BRACKET: DX 0.000630352 0.000630352 DU -3.16381 40.0534 DUDX -42147.3 23983.2 87785 PRESSURE: 330 13957.7 -97.4733 115.916 -105.624 14017.8 -96.3633 79.3977 -85.094 13961.9 GPRESSURE: 330 -4498.49 -62.0152 7.08443 -97.8711 -4702.51 -17.6138 0.945193 -48.1039 -5115.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 257.8734 727.2848 1698.8459 30.3974 -220805.7192 14080.8036 35.5385 0.0000 0.0000 -203974.9757 0.0000 -203974.9757 -203974.9757 0.0000 13979.1505 -4772.3133 601161.1795 13979.1505 -4772.3133 LINE MINIMIZER BRACKET: DX 0.00036972 0.000260632 DU -7.38421 4.2204 DUDX -42147.3 -3185.75 23983.2 PRESSURE: 331 13957.9 -97.6551 115.903 -105.801 14017.2 -96.3898 79.3764 -85.1292 13961.9 GPRESSURE: 331 -4498.71 -62.4507 7.0009 -98.1376 -4703.51 -17.7391 0.993976 -48.2512 -5116.44 ENERGY: 331 259.6571 727.9925 1698.8979 30.4969 -220808.7286 14081.2245 35.5417 0.0000 0.0000 -203974.9181 0.0000 -203974.9181 -203974.9181 0.0000 13979.0260 -4772.8879 601161.1795 13979.0260 -4772.8879 LINE MINIMIZER BRACKET: DX 0.00036972 2.60632e-05 DU -7.38421 0.0576786 DUDX -42147.3 -3185.75 -459.919 PRESSURE: 332 13957.7 -97.4734 115.916 -105.624 14017.8 -96.3634 79.3978 -85.0941 13961.9 GPRESSURE: 332 -4498.49 -62.0152 7.08476 -97.871 -4702.51 -17.614 0.945272 -48.104 -5115.94 ENERGY: 332 257.8734 727.2847 1698.8459 30.3974 -220805.7183 14080.8036 35.5385 0.0000 0.0000 -203974.9749 0.0000 -203974.9749 -203974.9749 0.0000 13979.1507 -4772.3131 601161.1795 13979.1507 -4772.3131 LINE MINIMIZER REDUCING GRADIENT FROM 289754 TO 289.754 PRESSURE: 333 13961.6 -97.272 113.081 -105.313 14025.1 -100.736 76.3139 -89.6129 13974.9 GPRESSURE: 333 -4496.53 -62.675 3.93567 -95.4359 -4698.15 -21.8758 -4.68584 -54.1175 -5107.19 ENERGY: 333 241.3463 717.2280 1698.2794 29.7826 -220887.0554 14095.1398 35.6154 0.0000 0.0000 -204069.6639 0.0000 -204069.6639 -204069.6639 0.0000 13987.2066 -4767.2883 601161.1795 13987.2066 -4767.2883 PRESSURE: 334 13965.8 -97.4091 109.935 -105.343 14030.8 -104.161 72.9168 -93.1876 13987.6 GPRESSURE: 334 -4494.73 -63.2256 0.0066688 -93.2445 -4694.28 -26.8389 -11.3885 -60.8663 -5101.01 ENERGY: 334 236.5931 718.1585 1698.1442 29.9811 -220967.1049 14111.5756 35.6970 0.0000 0.0000 -204136.9554 0.0000 -204136.9554 -204136.9554 0.0000 13994.7346 -4763.3405 601161.1795 13994.7346 -4763.3405 PRESSURE: 335 13970.3 -97.8532 106.494 -105.677 14035 -106.492 69.2286 -95.6644 13999.8 GPRESSURE: 335 -4493.13 -63.9037 -4.59709 -91.5129 -4691.34 -32.4428 -19.1216 -68.3241 -5097.27 ENERGY: 335 243.6367 729.9919 1698.4938 31.2583 -221045.8551 14130.0218 35.7832 0.0000 0.0000 -204176.6693 0.0000 -204176.6693 -204176.6693 0.0000 14001.7091 -4760.5815 601161.1795 14001.7091 -4760.5815 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 197296 TO 197.296 PRESSURE: 336 13974.6 -100.979 110.718 -108.758 14030.9 -105.498 73.3967 -94.7314 13972.2 GPRESSURE: 336 -4495.4 -63.9904 -0.320134 -91.1293 -4696.35 -24.3751 -11.1072 -57.1146 -5116.36 ENERGY: 336 220.2941 708.4725 1697.5213 28.2592 -221070.6981 14138.2905 35.8041 0.0000 0.0000 -204242.0563 0.0000 -204242.0563 -204242.0563 0.0000 13992.5454 -4769.3708 601161.1795 13992.5454 -4769.3708 PRESSURE: 337 13976.8 -103.396 111.239 -111.129 14019 -101.771 73.8634 -91.066 13937.9 GPRESSURE: 337 -4500.27 -63.5323 0.468981 -91.2454 -4710.48 -16.5409 -7.95052 -46.0799 -5145.55 ENERGY: 337 243.1816 710.5290 1698.4280 28.9807 -221095.4794 14146.9691 35.8314 0.0000 0.0000 -204231.5597 0.0000 -204231.5597 -204231.5597 0.0000 13977.8755 -4785.4326 601161.1795 13977.8755 -4785.4326 LINE MINIMIZER BRACKET: DX 0.000530016 0.000530016 DU -65.387 10.4966 DUDX -197296 -51305.8 89916.5 PRESSURE: 338 13975.6 -101.915 111.348 -109.679 14027.5 -104.448 74.0061 -93.704 13960.6 GPRESSURE: 338 -4496.88 -63.8679 0.396983 -91.1111 -4700.42 -21.5304 -9.42197 -53.1189 -5125.75 ENERGY: 338 223.1448 706.4992 1697.6762 28.2404 -221079.6368 14141.3687 35.8132 0.0000 0.0000 -204246.8942 0.0000 -204246.8942 -204246.8942 0.0000 13987.8899 -4774.3530 601161.1795 13987.8899 -4774.3530 LINE MINIMIZER BRACKET: DX 0.000191203 0.000338814 DU -4.83795 15.3346 DUDX -51305.8 -85.9275 89916.5 LINE MINIMIZER REDUCING GRADIENT FROM 138941 TO 138.941 PRESSURE: 339 13978.2 -107.086 108.942 -114.719 14036.1 -103.077 71.4175 -92.4423 13978 GPRESSURE: 339 -4496.71 -62.6155 1.24485 -94.9265 -4694.36 -13.2718 -12.9397 -45.1984 -5099.91 ENERGY: 339 214.5291 690.0363 1697.1713 27.5295 -221146.9340 14162.1332 35.8729 0.0000 0.0000 -204319.6617 0.0000 -204319.6617 -204319.6617 0.0000 13997.4355 -4763.6597 601161.1795 13997.4355 -4763.6597 PRESSURE: 340 13979.4 -114.896 105.832 -122.398 14033.4 -99.2077 68.1243 -88.6836 13988.6 GPRESSURE: 340 -4499.12 -64.8574 2.06542 -100.732 -4703.62 -2.34468 -16.0818 -35.0468 -5081.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 260.8352 710.4573 1698.3616 29.7845 -221213.9042 14183.9192 35.9405 0.0000 0.0000 -204294.6059 0.0000 -204294.6059 -204294.6059 0.0000 14000.4800 -4761.4609 601161.1795 14000.4800 -4761.4609 LINE MINIMIZER BRACKET: DX 0.000875203 0.000875203 DU -72.7674 25.0558 DUDX -138941 -26818.3 87104.8 PRESSURE: 341 13978.6 -108.736 108.252 -116.336 14036.5 -102.364 70.6836 -91.756 13981.2 GPRESSURE: 341 -4496.05 -62.1232 1.33964 -94.4081 -4695.4 -9.24754 -13.7079 -42.1511 -5095.21 ENERGY: 341 220.6098 691.6928 1697.3068 27.8044 -221163.1937 14167.3183 35.8885 0.0000 0.0000 -204322.5730 0.0000 -204322.5730 -204322.5730 0.0000 13998.7699 -4762.2213 601161.1795 13998.7699 -4762.2213 LINE MINIMIZER BRACKET: DX 0.000211657 0.000663546 DU -2.91131 27.9671 DUDX -26818.3 489.717 87104.8 PRESSURE: 342 13978.6 -108.556 108.328 -116.16 14036.5 -102.43 70.7613 -91.8208 13980.9 GPRESSURE: 342 -4495.98 -62.0677 1.31951 -94.2359 -4695.26 -9.45068 -13.6258 -42.355 -5095.69 ENERGY: 342 219.8547 691.4371 1697.2890 27.7691 -221161.5023 14166.8057 35.8869 0.0000 0.0000 -204322.4599 0.0000 -204322.4599 -204322.4599 0.0000 13998.6735 -4762.3095 601161.1795 13998.6735 -4762.3095 LINE MINIMIZER BRACKET: DX 2.11657e-05 0.000663546 DU -0.113091 27.9671 DUDX -2262.69 489.717 87104.8 PRESSURE: 343 13978.6 -108.709 108.26 -116.31 14036.5 -102.371 70.6908 -91.7629 13981.2 GPRESSURE: 343 -4496.05 -62.1097 1.33567 -94.3809 -4695.4 -9.26908 -13.6977 -42.1711 -5095.25 ENERGY: 343 220.5328 691.6663 1697.3050 27.8008 -221163.0382 14167.2640 35.8884 0.0000 0.0000 -204322.5810 0.0000 -204322.5810 -204322.5810 0.0000 13998.7545 -4762.2347 601161.1795 13998.7545 -4762.2347 LINE MINIMIZER BRACKET: DX 1.90491e-05 2.11657e-06 DU -0.121098 0.00800661 DUDX -2262.69 214.52 489.717 PRESSURE: 344 13978.6 -108.699 108.272 -116.3 14036.5 -102.375 70.7032 -91.7692 13981.2 GPRESSURE: 344 -4496.05 -62.1092 1.3402 -94.3739 -4695.37 -9.28585 -13.6876 -42.1891 -5095.29 ENERGY: 344 220.4638 691.6426 1697.3034 27.7976 -221162.8633 14167.2197 35.8882 0.0000 0.0000 -204322.5481 0.0000 -204322.5481 -204322.5481 0.0000 13998.7533 -4762.2362 601161.1795 13998.7533 -4762.2362 LINE MINIMIZER BRACKET: DX 1.90491e-06 2.11657e-06 DU -0.0329195 0.00800661 DUDX -33.4227 214.52 489.717 LINE MINIMIZER REDUCING GRADIENT FROM 115210 TO 115.21 PRESSURE: 345 13988.2 -109.839 106.343 -117.301 14048.7 -110.341 68.5068 -99.8503 13993.5 GPRESSURE: 345 -4490.04 -65.7588 -0.718714 -98.0785 -4691.04 -21.2163 -20.2294 -60.7801 -5090.37 ENERGY: 345 223.1873 689.9947 1697.3835 28.8824 -221270.1849 14200.1081 35.9815 0.0000 0.0000 -204394.6474 0.0000 -204394.6474 -204394.6474 0.0000 14010.1266 -4757.1490 601161.1795 14010.1266 -4757.1490 PRESSURE: 346 13996.3 -112.728 104.421 -120.051 14057.7 -114.028 66.3174 -103.651 13993.2 GPRESSURE: 346 -4487.71 -71.7791 -2.20099 -103.654 -4691.01 -28.5544 -25.9622 -74.5579 -5098.07 ENERGY: 346 274.2578 714.7241 1699.1635 33.4097 -221377.0593 14234.2662 36.0778 0.0000 0.0000 -204385.1604 0.0000 -204385.1604 -204385.1604 0.0000 14015.7380 -4758.9271 601161.1795 14015.7380 -4758.9271 LINE MINIMIZER BRACKET: DX 0.000981126 0.000981126 DU -72.0993 9.48703 DUDX -115210 -31865.8 50927.1 PRESSURE: 347 13991.5 -110.747 105.616 -118.155 14052.5 -112.257 67.6763 -101.809 13994.9 GPRESSURE: 347 -4488.74 -67.79 -1.34997 -99.9929 -4690.51 -24.5942 -22.5192 -66.6577 -5091.83 ENERGY: 347 237.0041 696.4233 1697.8615 30.1904 -221311.2699 14213.0661 36.0181 0.0000 0.0000 -204400.7064 0.0000 -204400.7064 -204400.7064 0.0000 14012.9520 -4757.0264 601161.1795 14012.9520 -4757.0264 LINE MINIMIZER BRACKET: DX 0.000376359 0.000604767 DU -6.05902 15.546 DUDX -31865.8 -91.9304 50927.1 LINE MINIMIZER REDUCING GRADIENT FROM 187029 TO 187.029 PRESSURE: 348 14011.8 -104.168 105.079 -111.451 14082.6 -108.818 66.8665 -98.5247 13997 GPRESSURE: 348 -4478.93 -62.2738 -3.38666 -90.3225 -4671.44 -19.9595 -23.3603 -64.8554 -5104.74 ENERGY: 348 224.8943 695.1367 1697.9490 30.5291 -221434.8521 14251.9081 36.1295 0.0000 0.0000 -204498.3055 0.0000 -204498.3055 -204498.3055 0.0000 14030.4776 -4751.7037 601161.1795 14030.4776 -4751.7037 PRESSURE: 349 14032.5 -97.8442 104.553 -104.999 14110.8 -103.608 66.066 -93.4686 13997.1 GPRESSURE: 349 -4469.66 -56.5889 -5.08187 -80.4408 -4654.68 -13.686 -23.9153 -61.5587 -5120.53 ENERGY: 349 227.2337 704.5297 1698.3938 31.5717 -221557.9446 14292.0977 36.2441 0.0000 0.0000 -204567.8739 0.0000 -204567.8739 -204567.8739 0.0000 14046.7816 -4748.2901 601161.1795 14046.7816 -4748.2901 PRESSURE: 350 14053.4 -91.8076 104.004 -98.8341 14137 -96.7382 65.2417 -86.751 13995.3 GPRESSURE: 350 -4460.51 -50.9633 -6.59842 -70.6159 -4640.05 -6.00781 -24.3614 -57.0073 -5139.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 243.4181 724.7830 1699.2375 33.3968 -221680.4904 14333.6645 36.3617 0.0000 0.0000 -204609.6288 0.0000 -204609.6288 -204609.6288 0.0000 14061.9098 -4746.5320 601161.1795 14061.9098 -4746.5320 PRESSURE: 351 14074.6 -85.9942 103.468 -92.8918 14161.5 -88.3428 64.4295 -78.51 13991.6 GPRESSURE: 351 -4451.2 -45.5256 -8.00203 -60.971 -4627.29 2.81402 -24.8053 -51.5326 -5160.09 ENERGY: 351 272.8095 755.9846 1700.5382 36.0956 -221802.5225 14376.7034 36.4825 0.0000 0.0000 -204623.9088 0.0000 -204623.9088 -204623.9088 0.0000 14075.9225 -4746.1937 601161.1795 14075.9225 -4746.1937 PRESSURE: 352 14096 -80.3778 102.954 -87.1487 14184.4 -78.5265 63.6409 -68.8454 13986.3 GPRESSURE: 352 -4441.57 -40.4092 -9.34859 -51.6213 -4616.14 12.5636 -25.3556 -45.4609 -5183.48 ENERGY: 352 314.7385 798.1592 1702.3683 39.7745 -221923.9980 14421.3123 36.6063 0.0000 0.0000 -204611.0389 0.0000 -204611.0389 -204611.0389 0.0000 14088.9008 -4747.0659 601161.1795 14088.9008 -4747.0659 LINE MINIMIZER BRACKET: DX 0.00059746 0.00059746 DU -14.28 12.8699 DUDX -45714.7 -895.741 42792.3 PRESSURE: 353 14076.7 -85.4087 103.416 -92.2956 14163.9 -87.4319 64.3512 -77.6149 13991.1 GPRESSURE: 353 -4450.24 -44.9857 -8.14267 -60.0153 -4626.05 3.76973 -24.8867 -50.9599 -5162.34 ENERGY: 353 276.4647 759.4884 1700.6901 36.4061 -221814.7170 14381.0990 36.4947 0.0000 0.0000 -204624.0739 0.0000 -204624.0739 -204624.0739 0.0000 14077.2620 -4746.2098 601161.1795 14077.2620 -4746.2098 LINE MINIMIZER BRACKET: DX 5.9746e-05 0.000537714 DU -0.1651 13.035 DUDX -895.741 3366.24 42792.3 PRESSURE: 354 14076.2 -85.5595 103.437 -92.4489 14163.3 -87.6908 64.3785 -77.869 13991.3 GPRESSURE: 354 -4450.49 -45.1277 -8.09966 -60.2674 -4626.37 3.50663 -24.8694 -51.1209 -5161.73 ENERGY: 354 275.4530 758.4542 1700.6462 36.3166 -221811.3362 14379.8909 36.4913 0.0000 0.0000 -204624.0840 0.0000 -204624.0840 -204624.0840 0.0000 14076.8976 -4746.1963 601161.1795 14076.8976 -4746.1963 LINE MINIMIZER BRACKET: DX 4.33404e-05 1.64056e-05 DU -0.175199 0.0100992 DUDX -895.741 2151.97 3366.24 PRESSURE: 355 14075.9 -85.6335 103.437 -92.5259 14162.9 -87.8116 64.3823 -77.9871 13991.3 GPRESSURE: 355 -4450.62 -45.197 -8.08593 -60.3887 -4626.53 3.38433 -24.8701 -51.2009 -5161.46 ENERGY: 355 274.9919 757.9824 1700.6262 36.2758 -221809.8335 14379.3278 36.4898 0.0000 0.0000 -204624.1396 0.0000 -204624.1396 -204624.1396 0.0000 14076.7169 -4746.2023 601161.1795 14076.7169 -4746.2023 LINE MINIMIZER BRACKET: DX 3.5812e-05 7.52838e-06 DU -0.230769 0.0555703 DUDX -895.741 1594.31 2151.97 PRESSURE: 356 14075.8 -85.6618 103.441 -92.5556 14162.8 -87.8645 64.3886 -78.038 13991.4 GPRESSURE: 356 -4450.66 -45.2223 -8.07833 -60.4427 -4626.59 3.32976 -24.8637 -51.2341 -5161.31 ENERGY: 356 274.7733 757.7586 1700.6167 36.2565 -221809.0531 14379.0770 36.4891 0.0000 0.0000 -204624.0820 0.0000 -204624.0820 -204624.0820 0.0000 14076.6531 -4746.1840 601161.1795 14076.6531 -4746.1840 LINE MINIMIZER BRACKET: DX 3.5812e-06 7.52838e-06 DU -0.0575217 0.0555703 DUDX 1329.04 1594.31 2151.97 PRESSURE: 357 14075.9 -85.6337 103.437 -92.5259 14162.9 -87.8117 64.3822 -77.9874 13991.3 GPRESSURE: 357 -4450.62 -45.1971 -8.08585 -60.3887 -4626.53 3.38427 -24.8702 -51.2012 -5161.46 ENERGY: 357 274.9919 757.9824 1700.6262 36.2758 -221809.8337 14379.3278 36.4898 0.0000 0.0000 -204624.1397 0.0000 -204624.1397 -204624.1397 0.0000 14076.7168 -4746.2024 601161.1795 14076.7168 -4746.2024 LINE MINIMIZER REDUCING GRADIENT FROM 531955 TO 531.955 PRESSURE: 358 14097.2 -98.8712 111.702 -105.603 14171.1 -87.5984 72.3064 -78.0289 14089.7 GPRESSURE: 358 -4447.76 -58.1489 1.96769 -78.7869 -4638.37 -0.944966 -12.4 -42.211 -5064.32 ENERGY: 358 221.5500 748.6977 1698.5400 32.9572 -221957.4723 14428.8091 36.6246 0.0000 0.0000 -204790.2937 0.0000 -204790.2937 -204790.2937 0.0000 14119.3391 -4716.8167 601161.1795 14119.3391 -4716.8167 PRESSURE: 359 14117.5 -113.914 119.899 -120.486 14164.4 -78.427 80.1656 -69.1099 14178.8 GPRESSURE: 359 -4447.16 -73.0459 8.62536 -99.199 -4664.3 -1.04829 -3.21362 -29.0329 -4984.89 ENERGY: 359 265.7712 763.8749 1697.5432 31.7506 -222104.3804 14480.2621 36.7730 0.0000 0.0000 -204828.4055 0.0000 -204828.4055 -204828.4055 0.0000 14153.5484 -4698.7847 601161.1795 14153.5484 -4698.7847 PRESSURE: 360 14136.6 -130.874 127.757 -137.289 14143.2 -60.8392 87.6849 -51.7787 14258.6 GPRESSURE: 360 -4449.27 -87.6466 9.60717 -122.098 -4704.95 4.30797 2.15077 -9.64596 -4924.43 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 360 CPU: 1.41399, 0.0035266/step Wall: 1.41399, 0.0035266/step, 0.00160656 hours remaining, 214.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 409.2932 800.5187 1697.8207 32.2615 -222250.4994 14533.8109 36.9350 0.0000 0.0000 -204739.8594 0.0000 -204739.8594 -204739.8594 0.0000 14179.4587 -4692.8827 601161.1795 14179.4587 -4692.8827 LINE MINIMIZER BRACKET: DX 0.000433251 0.000433251 DU -38.1118 88.546 DUDX -231733 62796.7 343458 PRESSURE: 361 14113.3 -110.584 118.168 -117.19 14167.2 -81.1325 78.5055 -71.7657 14160.9 GPRESSURE: 361 -4448.12 -68.6283 4.9327 -96.1056 -4659.71 -2.13671 -6.04315 -32.5213 -5000.3 ENERGY: 361 248.2429 758.0762 1697.6538 31.8466 -222073.8761 14469.3585 36.7409 0.0000 0.0000 -204831.9571 0.0000 -204831.9571 -204831.9571 0.0000 14147.1544 -4702.7125 601161.1795 14147.1544 -4702.7125 LINE MINIMIZER BRACKET: DX 0.000343022 9.02299e-05 DU -41.6634 3.55158 DUDX -231733 428.314 62796.7 LINE MINIMIZER REDUCING GRADIENT FROM 317334 TO 317.334 PRESSURE: 362 14146.2 -102.982 116.65 -109.453 14232.2 -82.4188 76.6412 -73.3809 14131.4 GPRESSURE: 362 -4430.81 -62.178 1.34077 -90.1915 -4607.44 -7.81637 -11.8171 -39.3726 -5058.06 ENERGY: 362 222.5273 732.8816 1697.3277 29.4893 -222242.7240 14526.7611 36.8898 0.0000 0.0000 -204996.8471 0.0000 -204996.8471 -204996.8471 0.0000 14169.9784 -4698.7727 601161.1795 14169.9784 -4698.7727 PRESSURE: 363 14176.9 -98.6998 116.737 -105.034 14282.1 -77.4448 76.3829 -68.7344 14096.4 GPRESSURE: 363 -4415.97 -59.93 -1.65922 -88.4877 -4570.68 -10.1344 -16.233 -42.7066 -5125.26 ENERGY: 363 274.4882 735.1800 1699.0798 31.3540 -222410.7298 14586.4501 37.0527 0.0000 0.0000 -205047.1251 0.0000 -205047.1251 -205047.1251 0.0000 14185.1223 -4703.9699 601161.1795 14185.1223 -4703.9699 PRESSURE: 364 14205.5 -97.9296 118.418 -104.129 14316.4 -66.4202 77.7172 -58.0405 14056 GPRESSURE: 364 -4403.65 -62.577 -4.15569 -91.5053 -4550.47 -8.68656 -19.1526 -42.198 -5200.27 ENERGY: 364 404.1803 764.1664 1703.3389 37.0964 -222577.9154 14648.4763 37.2295 0.0000 0.0000 -204983.4277 0.0000 -204983.4277 -204983.4277 0.0000 14192.6173 -4718.1288 601161.1795 14192.6173 -4718.1288 LINE MINIMIZER BRACKET: DX 0.000700443 0.000700443 DU -50.278 63.6974 DUDX -153881 8582.32 168787 PRESSURE: 365 14173.9 -98.9642 116.635 -105.314 14277.8 -78.2441 76.316 -69.5033 14100.1 GPRESSURE: 365 -4417.33 -59.9443 -1.39333 -88.4367 -4573.61 -10.0255 -15.8602 -42.5109 -5118.12 ENERGY: 365 265.7636 733.5733 1698.7928 30.9785 -222393.9047 14580.3680 37.0358 0.0000 0.0000 -205047.3928 0.0000 -205047.3928 -205047.3928 0.0000 14183.9663 -4703.0221 601161.1795 14183.9663 -4703.0221 LINE MINIMIZER BRACKET: DX 0.000630398 7.00443e-05 DU -50.5457 0.26775 DUDX -153881 -7812.59 8582.32 PRESSURE: 366 14174.9 -98.8718 116.66 -105.214 14279.3 -77.9889 76.3291 -69.2586 14098.9 GPRESSURE: 366 -4416.89 -59.9358 -1.48549 -88.4396 -4572.63 -10.0513 -15.9909 -42.5699 -5120.51 ENERGY: 366 268.5967 734.0264 1698.8830 31.0966 -222399.6409 14582.4039 37.0414 0.0000 0.0000 -205047.5929 0.0000 -205047.5929 -205047.5929 0.0000 14184.3463 -4703.3440 601161.1795 14184.3463 -4703.3440 LINE MINIMIZER BRACKET: DX 2.35161e-05 4.65282e-05 DU -0.200061 0.467812 DUDX -7812.59 -2379.95 8582.32 PRESSURE: 367 14175.1 -98.8593 116.669 -105.204 14279.6 -77.9441 76.3352 -69.2143 14098.6 GPRESSURE: 367 -4416.79 -59.9376 -1.50158 -88.4517 -4572.42 -10.0615 -16.0146 -42.5833 -5120.99 ENERGY: 367 269.1677 734.1196 1698.9012 31.1206 -222400.7182 14582.8089 37.0426 0.0000 0.0000 -205047.5577 0.0000 -205047.5577 -205047.5577 0.0000 14184.4316 -4703.3986 601161.1795 14184.4316 -4703.3986 LINE MINIMIZER BRACKET: DX 2.35161e-05 4.65282e-06 DU -0.200061 0.0351642 DUDX -7812.59 -2379.95 -1305.51 PRESSURE: 368 14174.9 -98.8719 116.66 -105.214 14279.3 -77.9889 76.3291 -69.2587 14098.9 GPRESSURE: 368 -4416.89 -59.9359 -1.4852 -88.4397 -4572.63 -10.0514 -15.991 -42.57 -5120.51 ENERGY: 368 268.5967 734.0264 1698.8830 31.0966 -222399.6409 14582.4039 37.0414 0.0000 0.0000 -205047.5929 0.0000 -205047.5929 -205047.5929 0.0000 14184.3462 -4703.3440 601161.1795 14184.3462 -4703.3440 LINE MINIMIZER REDUCING GRADIENT FROM 436663 TO 436.663 PRESSURE: 369 14195.8 -104.407 120.548 -110.621 14275.6 -81.3067 79.8548 -72.795 14153 GPRESSURE: 369 -4410.09 -67.0779 3.05526 -97.1262 -4587.89 -15.9311 -8.9472 -35.3098 -5068.85 ENERGY: 369 230.7454 723.7290 1697.7112 29.1931 -222562.4019 14636.8647 37.1816 0.0000 0.0000 -205206.9770 0.0000 -205206.9770 -205206.9770 0.0000 14208.1132 -4688.9446 601161.1795 14208.1132 -4688.9446 PRESSURE: 370 14215.6 -113.001 125.327 -119.085 14262.8 -78.8204 84.2697 -70.5313 14203.5 GPRESSURE: 370 -4405.21 -78.4769 6.67145 -110.55 -4613.14 -20.8378 -2.35942 -25.7621 -5022.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 247.4402 730.4733 1697.5810 28.8477 -222724.4844 14693.4318 37.3270 0.0000 0.0000 -205289.3835 0.0000 -205289.3835 -205289.3835 0.0000 14227.2790 -4680.3195 601161.1795 14227.2790 -4680.3195 PRESSURE: 371 14234.2 -124.651 131.015 -130.606 14241.2 -70.703 89.5953 -62.6354 14250.6 GPRESSURE: 371 -4402.38 -93.4963 8.31994 -128.909 -4646.19 -27.2467 3.46707 -13.6329 -4983.21 ENERGY: 371 319.0908 754.1411 1698.3603 29.7673 -222885.8827 14752.3878 37.4776 0.0000 0.0000 -205294.6577 0.0000 -205294.6577 -205294.6577 0.0000 14241.9876 -4677.2603 601161.1795 14241.9876 -4677.2603 PRESSURE: 372 14252 -139.12 137.6 -144.943 14212 -57.1815 95.8177 -49.3366 14294.2 GPRESSURE: 372 -4401.8 -110.675 5.62243 -153.238 -4682.52 -42.668 8.3069 1.93908 -4952.14 ENERGY: 372 445.2709 794.9356 1699.9296 31.6962 -223046.4448 14814.6272 37.6335 0.0000 0.0000 -205222.3519 0.0000 -205222.3519 -205222.3519 0.0000 14252.7526 -4678.8204 601161.1795 14252.7526 -4678.8204 LINE MINIMIZER BRACKET: DX 0.00045303 0.00045303 DU -5.27415 72.3058 DUDX -96384 74158.3 243889 PRESSURE: 373 14226.2 -119.278 128.435 -125.289 14251.6 -74.9891 87.1725 -66.8263 14230.7 GPRESSURE: 373 -4403.34 -86.6374 8.08729 -120.168 -4631.11 -23.479 1.06098 -19.3039 -4999.26 ENERGY: 373 281.2404 741.3453 1697.9063 29.2200 -222816.2299 14726.5368 37.4119 0.0000 0.0000 -205302.5692 0.0000 -205302.5692 -205302.5692 0.0000 14236.1673 -4677.9039 601161.1795 14236.1673 -4677.9039 LINE MINIMIZER BRACKET: DX 0.00025725 0.00019578 DU -13.1857 7.91154 DUDX -96384 -377.576 74158.3 LINE MINIMIZER REDUCING GRADIENT FROM 466379 TO 466.379 PRESSURE: 374 14255.1 -109.119 125.08 -114.953 14306.9 -72.4607 83.3625 -64.4709 14260.2 GPRESSURE: 374 -4384.17 -77.9648 3.46807 -108.025 -4579.8 -20.8939 -6.52912 -19.6234 -4983.61 ENERGY: 374 240.9355 729.1993 1697.4211 28.8870 -223007.9087 14794.7645 37.5807 0.0000 0.0000 -205479.1205 0.0000 -205479.1205 -205479.1205 0.0000 14274.0619 -4649.1940 601161.1795 14274.0619 -4649.1940 PRESSURE: 375 14284.6 -98.949 120.829 -104.606 14350.6 -65.7382 78.6538 -57.9223 14287.2 GPRESSURE: 375 -4365.53 -68.782 -2.40949 -95.5714 -4539.1 -16.2949 -14.9806 -17.3198 -4974.05 ENERGY: 375 246.3561 741.5760 1698.4152 30.7421 -223198.5456 14865.3332 37.7586 0.0000 0.0000 -205578.3645 0.0000 -205578.3645 -205578.3645 0.0000 14307.4924 -4626.2274 601161.1795 14307.4924 -4626.2274 PRESSURE: 376 14314.8 -88.7788 115.788 -94.2556 14382.8 -54.781 73.1584 -47.1395 14311.9 GPRESSURE: 376 -4347.39 -59.1459 -8.7832 -82.7783 -4509.58 -9.52278 -24.0392 -12.3504 -4970.15 ENERGY: 376 297.6187 778.3207 1701.3615 34.6277 -223388.1128 14938.3472 37.9458 0.0000 0.0000 -205599.8911 0.0000 -205599.8911 -205599.8911 0.0000 14336.4965 -4609.0374 601161.1795 14336.4965 -4609.0374 PRESSURE: 377 14346 -78.4792 110.071 -83.7778 14403.5 -39.6398 66.9865 -32.1689 14334 GPRESSURE: 377 -4329.54 -48.8975 -15.5264 -69.669 -4491.62 -0.737351 -33.5765 -4.59917 -4971.68 ENERGY: 377 394.5808 838.3118 1708.1615 40.4383 -223576.4552 15013.9061 38.1421 0.0000 0.0000 -205542.9147 0.0000 -205542.9147 -205542.9147 0.0000 14361.1895 -4597.6138 601161.1795 14361.1895 -4597.6138 LINE MINIMIZER BRACKET: DX 0.000460968 0.000460968 DU -21.5267 56.9764 DUDX -129457 40061.6 210608 PRESSURE: 378 14307.7 -91.1347 116.997 -96.6533 14376.5 -57.6727 74.472 -49.9885 14306.3 GPRESSURE: 378 -4351.53 -61.5007 -7.2036 -85.6359 -4515.69 -10.6641 -21.8851 -13.7426 -4970.51 ENERGY: 378 281.6889 767.0470 1700.3896 33.5314 -223344.4326 14921.1996 37.9018 0.0000 0.0000 -205602.6743 0.0000 -205602.6743 -205602.6743 0.0000 14330.1808 -4612.5735 601161.1795 14330.1808 -4612.5735 LINE MINIMIZER BRACKET: DX 0.000354542 0.000106426 DU -24.3098 2.78313 DUDX -129457 295.803 40061.6 LINE MINIMIZER REDUCING GRADIENT FROM 476234 TO 476.234 PRESSURE: 379 14356.1 -101.212 112.481 -106.381 14402.8 -80.4226 69.2793 -73.0457 14327.6 GPRESSURE: 379 -4330.77 -68.0677 -20.6173 -98.9748 -4515.95 -64.1631 -25.3992 -30.3997 -4974.47 ENERGY: 379 239.0488 764.5896 1699.2065 31.2819 -223639.1627 15032.0397 38.1709 0.0000 0.0000 -205834.8252 0.0000 -205834.8252 -205834.8252 0.0000 14362.1785 -4607.0614 601161.1795 14362.1785 -4607.0614 PRESSURE: 380 14402.2 -115.123 109.561 -119.944 14415.2 -92.2983 65.682 -85.2246 14341.7 GPRESSURE: 380 -4311.69 -75.7949 -35.8117 -124.088 -4524 -128.117 -30.9201 -40.2476 -4989.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 316.1407 787.4601 1699.6022 31.3445 -223931.1222 15150.6036 38.4644 0.0000 0.0000 -205907.5066 0.0000 -205907.5066 -205907.5066 0.0000 14386.3642 -4608.2854 601161.1795 14386.3642 -4608.2854 PRESSURE: 381 14446.4 -131.93 108.223 -136.4 14417.6 -93.4483 63.6648 -86.6786 14348.7 GPRESSURE: 381 -4301.31 -83.3451 -65.4857 -161.918 -4520.15 -233.652 -33.6386 -45.1823 -5022.14 ENERGY: 381 515.5456 833.5501 1701.8522 34.0723 -224220.1238 15280.1720 38.7823 0.0000 0.0000 -205816.1493 0.0000 -205816.1493 -205816.1493 0.0000 14404.2243 -4614.5348 601161.1795 14404.2243 -4614.5348 LINE MINIMIZER BRACKET: DX 0.000652384 0.000652384 DU -72.6814 91.3573 DUDX -233883 14721.8 270603 PRESSURE: 382 14397.7 -113.563 109.774 -118.419 14414.6 -91.6511 65.9606 -84.5464 14340.6 GPRESSURE: 382 -4313.07 -74.8289 -33.5844 -121.185 -4523.38 -120.054 -30.6482 -39.4113 -4986.71 ENERGY: 382 302.8497 783.9078 1699.4936 31.2284 -223902.0636 15138.3180 38.4340 0.0000 0.0000 -205907.8322 0.0000 -205907.8322 -205907.8322 0.0000 14384.2784 -4607.7173 601161.1795 14384.2784 -4607.7173 LINE MINIMIZER BRACKET: DX 0.000587146 6.52384e-05 DU -73.0069 0.325559 DUDX -233883 -10878.3 14721.8 PRESSURE: 383 14399.2 -114.08 109.694 -118.922 14414.8 -91.9002 65.8581 -84.8065 14341 GPRESSURE: 383 -4312.57 -75.1458 -34.3102 -122.128 -4523.59 -122.684 -30.7472 -39.7121 -4987.51 ENERGY: 383 307.2294 785.0308 1699.5309 31.2651 -223911.9940 15142.5125 38.4444 0.0000 0.0000 -205907.9808 0.0000 -205907.9808 -205907.9808 0.0000 14385.0129 -4607.8894 601161.1795 14385.0129 -4607.8894 LINE MINIMIZER BRACKET: DX 2.23613e-05 4.28771e-05 DU -0.148634 0.474194 DUDX -10878.3 -2261.22 14721.8 PRESSURE: 384 14399.5 -114.179 109.681 -119.021 14414.9 -91.9467 65.842 -84.8542 14341 GPRESSURE: 384 -4312.49 -75.207 -34.4487 -122.313 -4523.63 -123.193 -30.7635 -39.7658 -4987.68 ENERGY: 384 308.0856 785.2493 1699.5383 31.2725 -223913.9428 15143.3200 38.4464 0.0000 0.0000 -205908.0305 0.0000 -205908.0305 -205908.0305 0.0000 14385.1429 -4607.9328 601161.1795 14385.1429 -4607.9328 LINE MINIMIZER BRACKET: DX 4.28771e-06 3.85894e-05 DU -0.0497307 0.523924 DUDX -2261.22 -608.744 14721.8 PRESSURE: 385 14399.8 -114.271 109.676 -119.111 14414.9 -91.9871 65.8322 -84.898 14341.1 GPRESSURE: 385 -4312.41 -75.266 -34.5642 -122.483 -4523.68 -123.651 -30.7729 -39.8191 -4987.83 ENERGY: 385 308.8608 785.4468 1699.5451 31.2793 -223915.7052 15144.0444 38.4482 0.0000 0.0000 -205908.0806 0.0000 -205908.0806 -205908.0806 0.0000 14385.2581 -4607.9738 601161.1795 14385.2581 -4607.9738 LINE MINIMIZER BRACKET: DX 3.85894e-06 3.47305e-05 DU -0.0501034 0.574028 DUDX -608.744 879.509 14721.8 PRESSURE: 386 14399.8 -114.268 109.675 -119.107 14414.9 -91.9815 65.8304 -84.89 14341.1 GPRESSURE: 386 -4312.42 -75.2679 -34.5532 -122.469 -4523.67 -123.604 -30.7764 -39.8087 -4987.81 ENERGY: 386 308.7831 785.4270 1699.5444 31.2786 -223915.4990 15143.9672 38.4480 0.0000 0.0000 -205908.0507 0.0000 -205908.0507 -205908.0507 0.0000 14385.2508 -4607.9661 601161.1795 14385.2508 -4607.9661 LINE MINIMIZER BRACKET: DX 3.85894e-07 3.47305e-05 DU -0.029918 0.574028 DUDX 730.541 879.509 14721.8 PRESSURE: 387 14399.8 -114.271 109.677 -119.111 14414.9 -91.9873 65.8322 -84.8982 14341.1 GPRESSURE: 387 -4312.41 -75.266 -34.5641 -122.483 -4523.68 -123.651 -30.7729 -39.8192 -4987.83 ENERGY: 387 308.8608 785.4468 1699.5451 31.2793 -223915.7053 15144.0444 38.4482 0.0000 0.0000 -205908.0807 0.0000 -205908.0807 -205908.0807 0.0000 14385.2579 -4607.9740 601161.1795 14385.2579 -4607.9740 LINE MINIMIZER REDUCING GRADIENT FROM 700711 TO 700.711 PRESSURE: 388 14475.3 -106.283 115.911 -110.568 14525.5 -66.7754 71.0853 -60.1016 14463.6 GPRESSURE: 388 -4278.94 -70.411 -12.7854 -100.952 -4470.8 -41.2302 -27.4412 -18.2824 -4903.35 ENERGY: 388 261.6647 756.6907 1696.3265 31.1058 -224323.9533 15299.8392 38.8188 0.0000 0.0000 -206239.5076 0.0000 -206239.5076 -206239.5076 0.0000 14488.1403 -4551.0293 601161.1795 14488.1403 -4551.0293 PRESSURE: 389 14550.6 -105.235 124.904 -108.967 14626.5 -34.2978 79.096 -28.0365 14581.1 GPRESSURE: 389 -4249.34 -69.6942 2.2952 -93.7954 -4414.17 16.4983 -24.1726 4.47333 -4832.65 ENERGY: 389 318.6880 773.7148 1696.5847 36.5912 -224726.2592 15468.9694 39.2305 0.0000 0.0000 -206392.4805 0.0000 -206392.4805 -206392.4805 0.0000 14586.0654 -4498.7171 601161.1795 14586.0654 -4498.7171 PRESSURE: 390 14625.7 -111.982 136.505 -115.159 14716.7 5.75725 89.7159 11.6035 14695 GPRESSURE: 390 -4222.37 -77.2681 14.0618 -97.8994 -4366.17 65.8121 -21.8157 26.7647 -4772.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 478.5418 833.5095 1700.1321 49.7050 -225121.6400 15651.2187 39.6834 0.0000 0.0000 -206368.8494 0.0000 -206368.8494 -206368.8494 0.0000 14679.1400 -4453.5499 601161.1795 14679.1400 -4453.5499 LINE MINIMIZER BRACKET: DX 0.000602933 0.000602933 DU -152.973 23.6311 DUDX -401510 -112238 166825 PRESSURE: 391 14578.4 -106.792 128.917 -110.317 14661.2 -20.3481 82.7454 -14.2405 14623.7 GPRESSURE: 391 -4239.07 -71.368 6.9376 -94.0725 -4395.02 35.1419 -23.1302 12.8937 -4809.1 ENERGY: 391 365.9257 791.0677 1697.4806 40.4153 -224873.5747 15534.9489 39.3936 0.0000 0.0000 -206404.3430 0.0000 -206404.3430 -206404.3430 0.0000 14621.1182 -4481.0630 601161.1795 14621.1182 -4481.0630 LINE MINIMIZER BRACKET: DX 0.000223441 0.000379492 DU -11.8624 35.4935 DUDX -112238 -7866.79 166825 PRESSURE: 392 14583.1 -107.167 129.638 -110.659 14667 -17.8769 83.4055 -11.7967 14630.9 GPRESSURE: 392 -4237.36 -71.786 7.69587 -94.2648 -4391.94 38.2764 -22.9653 14.2957 -4805.24 ENERGY: 392 375.3655 794.5815 1697.6806 41.1812 -224898.4857 15546.3331 39.4218 0.0000 0.0000 -206403.9220 0.0000 -206403.9220 -206403.9220 0.0000 14627.0041 -4478.1806 601161.1795 14627.0041 -4478.1806 LINE MINIMIZER BRACKET: DX 0.000223441 3.79492e-05 DU -11.8624 0.420959 DUDX -112238 -7866.79 9812.23 PRESSURE: 393 14579.4 -106.862 129.066 -110.38 14662.4 -19.8505 82.8828 -13.7481 14625.2 GPRESSURE: 393 -4238.71 -71.4472 7.09352 -94.1027 -4394.38 35.7834 -23.0935 13.1701 -4808.29 ENERGY: 393 367.8502 791.7829 1697.5209 40.5713 -224878.7182 15537.3095 39.3994 0.0000 0.0000 -206404.2839 0.0000 -206404.2839 -206404.2839 0.0000 14622.3474 -4480.4578 601161.1795 14622.3474 -4480.4578 LINE MINIMIZER BRACKET: DX 0.000223441 7.87308e-06 DU -11.8624 0.059094 DUDX -112238 -7866.79 -4196.1 PRESSURE: 394 14578.4 -106.792 128.917 -110.317 14661.2 -20.3479 82.7459 -14.2402 14623.7 GPRESSURE: 394 -4239.07 -71.3682 6.938 -94.0727 -4395.02 35.1411 -23.1295 12.8941 -4809.1 ENERGY: 394 365.9250 791.0675 1697.4806 40.4151 -224873.5730 15534.9492 39.3936 0.0000 0.0000 -206404.3421 0.0000 -206404.3421 -206404.3421 0.0000 14621.1181 -4481.0628 601161.1795 14621.1181 -4481.0628 LINE MINIMIZER REDUCING GRADIENT FROM 965875 TO 965.875 PRESSURE: 395 14638.3 -115.414 125.682 -118.598 14712.3 -38.2272 78.8039 -32.3422 14697.4 GPRESSURE: 395 -4205.87 -79.0911 4.98296 -102.309 -4371.81 19.0665 -21.516 3.08038 -4754.14 ENERGY: 395 283.3334 782.8799 1694.5353 33.0801 -225179.5475 15666.8481 39.6955 0.0000 0.0000 -206679.1752 0.0000 -206679.1752 -206679.1752 0.0000 14682.6648 -4443.9410 601161.1795 14682.6648 -4443.9410 PRESSURE: 396 14700 -127.533 124.296 -130.376 14754.6 -52.9264 76.7124 -47.2635 14769.5 GPRESSURE: 396 -4172.45 -90.0202 4.28114 -114.271 -4358.92 2.18789 -18.0722 -5.93766 -4699.13 ENERGY: 396 263.7337 788.8030 1693.5919 30.9443 -225481.2080 15806.3479 40.0114 0.0000 0.0000 -206857.7759 0.0000 -206857.7759 -206857.7759 0.0000 14741.3566 -4410.1681 601161.1795 14741.3566 -4410.1681 PRESSURE: 397 14763.8 -142.976 124.672 -145.476 14788.5 -64.4172 76.3821 -58.9756 14839.6 GPRESSURE: 397 -4137.8 -103.875 4.80854 -129.466 -4355.38 -13.7812 -13.038 -13.4522 -4645.06 ENERGY: 397 307.5626 809.8337 1694.2798 32.5719 -225778.2013 15953.6291 40.3412 0.0000 0.0000 -206939.9830 0.0000 -206939.9830 -206939.9830 0.0000 14797.2920 -4379.4149 601161.1795 14797.2920 -4379.4149 PRESSURE: 398 14829.9 -161.519 126.701 -163.678 14814.4 -72.8434 77.7057 -67.6256 14907.8 GPRESSURE: 398 -4101 -120.409 6.54022 -147.613 -4360.08 -27.8293 -6.58758 -18.8825 -4592.52 ENERGY: 398 414.1829 847.2421 1696.3645 36.9539 -226070.2286 16109.1318 40.6850 0.0000 0.0000 -206925.6684 0.0000 -206925.6684 -206925.6684 0.0000 14850.6899 -4351.2014 601161.1795 14850.6899 -4351.2014 LINE MINIMIZER BRACKET: DX 0.000333704 0.000333704 DU -82.2071 14.3146 DUDX -394859 -109394 174260 PRESSURE: 399 14787.2 -149.288 125.205 -151.665 14798.7 -67.7992 76.6605 -62.4393 14864.3 GPRESSURE: 399 -4124.88 -109.524 5.27958 -135.654 -4356.19 -19.0851 -10.8895 -15.669 -4626.03 ENERGY: 399 338.6754 821.1109 1694.8728 33.8620 -225883.7377 16008.5012 40.4631 0.0000 0.0000 -206946.2523 0.0000 -206946.2523 -206946.2523 0.0000 14816.7194 -4369.0347 601161.1795 14816.7194 -4369.0347 LDB: ============= START OF LOAD BALANCING ============== 6.93493 LDB: Largest compute 4820 load 0.030075 is 20.3% of average load 0.148344 LDB: Average compute 0.001879 is 1.3% of average load 0.148344 LDB: TIME 6.93722 LOAD: AVG 0.148344 MAX 0.191972 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 214.605 MB LDB: TIME 6.93749 LOAD: AVG 0.148344 MAX 0.191972 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.617 MB LDB: TIME 6.93758 LOAD: AVG 0.148344 MAX 0.191972 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.617 MB LDB: ============== END OF LOAD BALANCING =============== 6.93937 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6.94325 LINE MINIMIZER BRACKET: DX 0.000119854 0.00021385 DU -6.26937 20.584 DUDX -109394 -7480.92 174260 PRESSURE: 400 14791.4 -150.454 125.32 -152.81 14800.4 -68.356 76.7323 -63.0097 14868.7 GPRESSURE: 400 -4123.88 -104.521 8.10411 -130.792 -4354.06 -23.57 -13.6441 -16.5353 -4622.64 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00350087 s/step 0.0202597 days/ns 216.043 MB memory TIMING: 400 CPU: 1.56083, 0.00367095/step Wall: 1.56083, 0.00367095/step, 0.00163153 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 345.0779 823.3924 1694.9974 34.1279 -225902.4478 16018.4005 40.4850 0.0000 0.0000 -206945.9667 0.0000 -206945.9667 -206945.9667 0.0000 14820.1612 -4366.8594 601161.1795 14820.1612 -4366.8594 LINE MINIMIZER BRACKET: DX 0.000119854 2.1385e-05 DU -6.26937 0.285663 DUDX -109394 -7480.92 10722 PRESSURE: 401 14788 -149.499 125.224 -151.874 14799 -67.8957 76.6729 -62.5378 14865.1 GPRESSURE: 401 -4125.79 -103.675 8.02064 -129.858 -4353.84 -22.8146 -13.9715 -16.2362 -4625.43 ENERGY: 401 339.8056 821.5142 1694.8947 33.9089 -225887.0528 16010.2724 40.4670 0.0000 0.0000 -206946.1899 0.0000 -206946.1899 -206946.1899 0.0000 14817.3432 -4368.3504 601161.1795 14817.3432 -4368.3504 LINE MINIMIZER BRACKET: DX 0.000119854 3.83844e-06 DU -6.26937 0.0624448 DUDX -109394 -7480.92 -4213.57 PRESSURE: 402 14787.2 -149.287 125.205 -151.664 14798.7 -67.7995 76.6605 -62.4397 14864.3 GPRESSURE: 402 -4126.21 -103.489 8.00991 -129.646 -4353.8 -22.6558 -14.0436 -16.1763 -4626.04 ENERGY: 402 338.6753 821.1097 1694.8728 33.8619 -225883.7385 16008.5013 40.4631 0.0000 0.0000 -206946.2544 0.0000 -206946.2544 -206946.2544 0.0000 14816.7186 -4368.6859 601161.1795 14816.7186 -4368.6859 LINE MINIMIZER REDUCING GRADIENT FROM 786786 TO 786.786 PRESSURE: 403 14840.1 -134.598 121.704 -136.817 14878.8 -62.9292 72.7086 -57.6278 14897.8 GPRESSURE: 403 -4089.31 -87.4657 3.80872 -108.16 -4284.96 -8.26435 -18.9777 -10.9522 -4616.53 ENERGY: 403 271.7226 806.1494 1694.3663 33.3692 -226091.0688 16111.0169 40.6774 0.0000 0.0000 -207133.7671 0.0000 -207133.7671 -207133.7671 0.0000 14872.2427 -4330.2689 601161.1795 14872.2427 -4330.2689 PRESSURE: 404 14894 -121.556 118.41 -123.616 14952.4 -54.7214 68.9639 -49.4773 14930.7 GPRESSURE: 404 -4052.24 -73.8402 -1.0118 -89.1193 -4222.98 6.83418 -24.7957 -4.92344 -4609.72 ENERGY: 404 240.1916 803.5022 1694.4239 33.8482 -226295.9262 16217.0128 40.9005 0.0000 0.0000 -207266.0470 0.0000 -207266.0470 -207266.0470 0.0000 14925.6763 -4294.9770 601161.1795 14925.6763 -4294.9770 PRESSURE: 405 14948.7 -110.207 115.316 -112.108 15019.5 -43.1666 65.4194 -37.9851 14963 GPRESSURE: 405 -4014.95 -62.8793 -6.26017 -72.8408 -4168.26 22.7873 -31.2418 2.01766 -4604.86 ENERGY: 405 245.7300 811.7730 1695.0269 35.1624 -226498.1560 16326.6979 41.1324 0.0000 0.0000 -207342.6333 0.0000 -207342.6333 -207342.6333 0.0000 14977.0632 -4262.6918 601161.1795 14977.0632 -4262.6918 PRESSURE: 406 15004.6 -100.58 112.38 -102.321 15080 -28.3887 62.0301 -23.2619 14994.8 GPRESSURE: 406 -3977.38 -54.7787 -11.7225 -59.5473 -4121.1 39.7626 -38.0543 10.0567 -4601.24 ENERGY: 406 289.5676 829.8474 1696.1710 37.2183 -226697.6862 16440.3049 41.3731 0.0000 0.0000 -207363.2037 0.0000 -207363.2037 -207363.2037 0.0000 15026.4834 -4233.2386 601161.1795 15026.4834 -4233.2386 PRESSURE: 407 15061.8 -92.7375 109.558 -94.3198 15134.3 -10.4967 58.756 -5.42987 15026.2 GPRESSURE: 407 -3939.25 -49.6926 -17.1638 -49.4392 -4081.51 58.1138 -44.9621 19.4322 -4598.22 ENERGY: 407 372.5290 856.8517 1697.8670 39.9595 -226894.2810 16558.1465 41.6226 0.0000 0.0000 -207327.3048 0.0000 -207327.3048 -207327.3048 0.0000 15074.1124 -4206.3255 601161.1795 15074.1124 -4206.3255 LINE MINIMIZER BRACKET: DX 0.000283086 0.000283086 DU -20.5704 35.899 DUDX -174687 17978 207954 PRESSURE: 408 14999 -101.453 112.657 -103.211 15074.3 -30.0377 62.3526 -24.9054 14991.6 GPRESSURE: 408 -3981.14 -55.4237 -11.179 -60.7383 -4125.44 37.9987 -37.3316 9.25451 -4601.55 ENERGY: 408 283.3765 827.4648 1696.0287 36.9778 -226677.8400 16428.7525 41.3486 0.0000 0.0000 -207363.8910 0.0000 -207363.8910 -207363.8910 0.0000 15021.6293 -4236.0452 601161.1795 15021.6293 -4236.0452 LINE MINIMIZER BRACKET: DX 0.000254777 2.83086e-05 DU -21.2577 0.687313 DUDX -174687 -1421.95 17978 PRESSURE: 409 14999.6 -101.365 112.627 -103.121 15074.9 -29.8675 62.3176 -24.7364 14991.9 GPRESSURE: 409 -3980.76 -55.3563 -11.2343 -60.6195 -4125 38.1816 -37.4034 9.34849 -4601.52 ENERGY: 409 283.9721 827.6830 1696.0424 37.0012 -226679.8196 16429.9073 41.3510 0.0000 0.0000 -207363.8625 0.0000 -207363.8625 -207363.8625 0.0000 15022.1191 -4235.7575 601161.1795 15022.1191 -4235.7575 LINE MINIMIZER BRACKET: DX 0.000254777 2.83086e-06 DU -21.2577 0.0285793 DUDX -174687 -1421.95 496.001 LINE MINIMIZER REDUCING GRADIENT FROM 657229 TO 657.229 PRESSURE: 410 15054 -107.433 113.021 -109.052 15114.8 -45.4044 62.2263 -40.2919 15108.6 GPRESSURE: 410 -3944.86 -61.8598 -7.14958 -69.8693 -4107.39 19.9372 -32.3946 -1.33938 -4497.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 235.9384 799.1790 1694.1131 33.4939 -226904.2746 16542.4925 41.6011 0.0000 0.0000 -207557.4566 0.0000 -207557.4566 -207557.4566 0.0000 15092.4697 -4183.2205 601161.1795 15092.4697 -4183.2205 PRESSURE: 411 15109.3 -115.067 114.048 -116.547 15146.6 -54.7238 62.7651 -49.6305 15221.4 GPRESSURE: 411 -3908.6 -69.9571 -4.16022 -80.9554 -4097.7 5.94953 -27.9963 -6.43117 -4399.78 ENERGY: 411 246.4775 793.1598 1693.1616 31.8605 -227125.0438 16660.8435 41.8668 0.0000 0.0000 -207657.6742 0.0000 -207657.6742 -207657.6742 0.0000 15159.1193 -4135.3599 601161.1795 15159.1193 -4135.3599 PRESSURE: 412 15165.5 -124.181 115.645 -125.521 15171.1 -57.792 63.8756 -52.7195 15329.9 GPRESSURE: 412 -3872.06 -79.2138 -2.72533 -93.8576 -4094.59 -5.58593 -24.1259 -5.66247 -4308.8 ENERGY: 412 317.4867 807.9634 1693.1289 32.0847 -227342.1695 16785.3441 42.1481 0.0000 0.0000 -207664.0138 0.0000 -207664.0138 -207664.0138 0.0000 15222.1812 -4091.8182 601161.1795 15222.1812 -4091.8182 PRESSURE: 413 15222.8 -134.508 117.785 -135.711 15189.3 -54.5819 65.5276 -49.528 15434.1 GPRESSURE: 413 -3835.17 -88.7445 -3.85817 -108.55 -4095.08 -18.5963 -20.6497 1.19264 -4224.45 ENERGY: 413 450.0440 842.2684 1694.0322 34.2290 -227555.3868 16916.8159 42.4449 0.0000 0.0000 -207575.5523 0.0000 -207575.5523 -207575.5523 0.0000 15282.0547 -4051.5667 601161.1795 15282.0547 -4051.5667 LINE MINIMIZER BRACKET: DX 0.000367524 0.000367524 DU -6.33963 88.4615 DUDX -148477 104729 358085 PRESSURE: 414 15141.2 -120.116 114.878 -121.516 15161.4 -57.244 63.3179 -52.1622 15283.9 GPRESSURE: 414 -3887.8 -75.196 -3.04557 -88.0578 -4095.37 -0.444558 -25.7452 -6.7751 -4347.02 ENERGY: 414 279.4583 798.9622 1693.0313 31.7653 -227249.4163 16731.0501 42.0254 0.0000 0.0000 -207673.1237 0.0000 -207673.1237 -207673.1237 0.0000 15195.5134 -4110.0648 601161.1795 15195.5134 -4110.0648 LINE MINIMIZER BRACKET: DX 0.000209749 0.000157775 DU -15.4495 9.1099 DUDX -148477 -4576.26 104729 PRESSURE: 415 15143.7 -120.498 114.946 -121.892 15162.5 -57.3492 63.3649 -52.2668 15288.5 GPRESSURE: 415 -3886.21 -75.5802 -2.99115 -88.601 -4095.26 -0.918554 -25.5841 -6.71696 -4343.14 ENERGY: 415 282.7445 799.6751 1693.0334 31.7820 -227258.6888 16736.4186 42.0375 0.0000 0.0000 -207672.9976 0.0000 -207672.9976 -207672.9976 0.0000 15198.2160 -4108.2037 601161.1795 15198.2160 -4108.2037 LINE MINIMIZER BRACKET: DX 0.000209749 1.57775e-05 DU -15.4495 0.126104 DUDX -148477 -4576.26 6300.05 PRESSURE: 416 15141.7 -120.185 114.887 -121.584 15161.6 -57.2631 63.3241 -52.1815 15284.7 GPRESSURE: 416 -3887.51 -75.264 -3.03883 -88.1531 -4095.34 -0.528936 -25.7182 -6.76678 -4346.32 ENERGY: 416 280.0481 799.0891 1693.0316 31.7681 -227251.0787 16732.0227 42.0276 0.0000 0.0000 -207673.0914 0.0000 -207673.0914 -207673.0914 0.0000 15196.0086 -4109.7222 601161.1795 15196.0086 -4109.7222 LINE MINIMIZER BRACKET: DX 0.000209749 2.87226e-06 DU -15.4495 0.0322866 DUDX -148477 -4576.26 -2596.32 PRESSURE: 417 15141.2 -120.116 114.878 -121.516 15161.4 -57.2441 63.3178 -52.1622 15283.9 GPRESSURE: 417 -3887.8 -75.1961 -3.04583 -88.0578 -4095.37 -0.444317 -25.7454 -6.77523 -4347.02 ENERGY: 417 279.4582 798.9621 1693.0313 31.7653 -227249.4160 16731.0500 42.0254 0.0000 0.0000 -207673.1236 0.0000 -207673.1236 -207673.1236 0.0000 15195.5132 -4110.0651 601161.1795 15195.5132 -4110.0651 LINE MINIMIZER REDUCING GRADIENT FROM 455716 TO 455.716 PRESSURE: 418 15188 -114.632 113.748 -115.965 15235.7 -64.2857 61.8537 -59.208 15274.1 GPRESSURE: 418 -3852.43 -68.629 -1.12735 -82.317 -4026.65 1.19566 -28.4053 -20.4798 -4382.96 ENERGY: 418 236.2872 780.2679 1692.4528 30.0714 -227441.9703 16827.2337 42.2289 0.0000 0.0000 -207833.4285 0.0000 -207833.4285 -207833.4285 0.0000 15232.5923 -4087.3470 601161.1795 15232.5923 -4087.3470 PRESSURE: 419 15235.2 -110.858 111.657 -112.124 15302.2 -66.9848 59.43 -61.9095 15260 GPRESSURE: 419 -3817.19 -64.9306 -1.16882 -79.6689 -3966.55 3.59959 -32.9232 -33.794 -4426.04 ENERGY: 419 250.8018 783.2460 1692.9633 30.1586 -227631.6679 16927.9059 42.4493 0.0000 0.0000 -207904.1430 0.0000 -207904.1430 -207904.1430 0.0000 15265.7884 -4069.9275 601161.1795 15265.7884 -4069.9275 PRESSURE: 420 15282.6 -108.644 108.582 -109.844 15361.5 -65.5421 56.0206 -60.4691 15241.7 GPRESSURE: 420 -3785.68 -64.8827 -4.13293 -84.2734 -3919.35 3.21303 -43.9982 -46.2906 -4473.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 322.1195 808.1530 1694.7191 32.2012 -227818.2548 17033.3075 42.6867 0.0000 0.0000 -207885.0677 0.0000 -207885.0677 -207885.0677 0.0000 15295.2815 -4059.6376 601161.1795 15295.2815 -4059.6376 LINE MINIMIZER BRACKET: DX 0.000450037 0.000450037 DU -70.7145 19.0753 DUDX -257964 -59984.7 135774 PRESSURE: 421 15249 -110.056 110.87 -111.303 15320.3 -66.9753 58.5428 -61.9002 15255.1 GPRESSURE: 421 -3810.53 -65.2142 -2.68304 -83.6496 -3954.5 1.26468 -39.3926 -36.6575 -4438.7 ENERGY: 421 265.8288 788.1623 1693.3390 30.5481 -227686.6178 16958.2757 42.5171 0.0000 0.0000 -207907.9468 0.0000 -207907.9468 -207907.9468 0.0000 15274.8008 -4067.9103 601161.1795 15274.8008 -4067.9103 LINE MINIMIZER BRACKET: DX 0.000131851 0.000318186 DU -3.80377 22.8791 DUDX -59984.7 -2537.56 135774 PRESSURE: 422 15252.4 -109.877 110.666 -111.121 15324.6 -66.9286 58.3175 -61.8555 15253.8 GPRESSURE: 422 -3808.04 -65.115 -2.78505 -83.6406 -3950.81 1.44695 -39.8087 -37.6146 -4442.1 ENERGY: 422 270.1916 789.6543 1693.4462 30.6669 -227699.9011 16965.6654 42.5337 0.0000 0.0000 -207907.7429 0.0000 -207907.7429 -207907.7429 0.0000 15276.9218 -4066.9847 601161.1795 15276.9218 -4066.9847 LINE MINIMIZER BRACKET: DX 0.000131851 3.18186e-05 DU -3.80377 0.203858 DUDX -59984.7 -2537.56 11357.5 PRESSURE: 423 15249.5 -110.03 110.841 -111.276 15320.9 -66.9725 58.5129 -61.8976 15254.9 GPRESSURE: 423 -3810.18 -65.198 -2.69493 -83.6467 -3953.97 1.28309 -39.4471 -36.7955 -4439.18 ENERGY: 423 266.4303 788.3666 1693.3538 30.5644 -227688.5081 16959.3152 42.5194 0.0000 0.0000 -207907.9584 0.0000 -207907.9584 -207907.9584 0.0000 15275.1007 -4067.7782 601161.1795 15275.1007 -4067.7782 LINE MINIMIZER BRACKET: DX 4.51351e-06 2.73051e-05 DU -0.0116523 0.21551 DUDX -2537.56 -567.143 11357.5 PRESSURE: 424 15249.8 -110.018 110.827 -111.265 15321.3 -66.9698 58.4972 -61.8954 15254.8 GPRESSURE: 424 -3809.97 -65.1936 -2.70251 -83.6521 -3953.66 1.30333 -39.4813 -36.8772 -4439.47 ENERGY: 424 266.7970 788.4917 1693.3628 30.5743 -227689.6524 16959.9507 42.5209 0.0000 0.0000 -207907.9551 0.0000 -207907.9551 -207907.9551 0.0000 15275.2827 -4067.6988 601161.1795 15275.2827 -4067.6988 LINE MINIMIZER BRACKET: DX 4.51351e-06 2.73051e-06 DU -0.0116523 0.00335145 DUDX -2537.56 -567.143 625.452 PRESSURE: 425 15249.5 -110.029 110.837 -111.275 15321 -66.9681 58.5074 -61.8942 15254.9 GPRESSURE: 425 -3810.14 -65.1993 -2.69924 -83.6485 -3953.93 1.29201 -39.4592 -36.8053 -4439.22 ENERGY: 425 266.4881 788.3863 1693.3552 30.5659 -227688.6831 16959.4159 42.5197 0.0000 0.0000 -207907.9520 0.0000 -207907.9520 -207907.9520 0.0000 15275.1326 -4067.7629 601161.1795 15275.1326 -4067.7629 LINE MINIMIZER BRACKET: DX 4.51351e-06 4.31471e-07 DU -0.0116523 0.00641992 DUDX -2537.56 -567.143 -378.659 PRESSURE: 426 15249.5 -110.03 110.841 -111.276 15320.9 -66.9727 58.5128 -61.8977 15254.9 GPRESSURE: 426 -3810.18 -65.1981 -2.69485 -83.6467 -3953.97 1.28291 -39.4472 -36.7956 -4439.18 ENERGY: 426 266.4303 788.3666 1693.3538 30.5644 -227688.5081 16959.3152 42.5194 0.0000 0.0000 -207907.9584 0.0000 -207907.9584 -207907.9584 0.0000 15275.1007 -4067.7782 601161.1795 15275.1007 -4067.7782 LINE MINIMIZER REDUCING GRADIENT FROM 367027 TO 367.027 PRESSURE: 427 15289.6 -117.129 112.749 -118.376 15325.7 -72.9908 60.0914 -67.7712 15342 GPRESSURE: 427 -3788.46 -71.3948 -1.80941 -94.3024 -3965.98 -5.23016 -30.1578 -24.0707 -4348.9 ENERGY: 427 235.3216 771.9323 1692.0098 28.4191 -227893.2591 17052.4424 42.7206 0.0000 0.0000 -208070.4135 0.0000 -208070.4135 -208070.4135 0.0000 15319.0946 -4034.4482 601161.1795 15319.0946 -4034.4482 PRESSURE: 428 15328.7 -128.681 114.787 -129.925 15320.4 -75.1037 61.7995 -69.74 15428 GPRESSURE: 428 -3767.97 -83.3422 -1.65185 -112.199 -3989.95 -13.5788 -21.1846 -10.6018 -4261.29 ENERGY: 428 263.3269 784.2378 1691.9868 28.6647 -228094.3365 17151.1166 42.9406 0.0000 0.0000 -208132.0630 0.0000 -208132.0630 -208132.0630 0.0000 15359.0079 -4006.4046 601161.1795 15359.0079 -4006.4046 PRESSURE: 429 15366.6 -144.458 117.132 -145.7 15305.4 -73.3643 63.816 -67.8533 15513.1 GPRESSURE: 429 -3748.59 -100.833 -2.7895 -137.571 -4024.15 -24.8579 -12.8598 3.95073 -4177.61 ENERGY: 429 349.2630 826.5727 1693.2266 31.1863 -228291.7508 17255.6727 43.1796 0.0000 0.0000 -208092.6499 0.0000 -208092.6499 -208092.6499 0.0000 15395.0276 -3983.4519 601161.1795 15395.0276 -3983.4519 LINE MINIMIZER BRACKET: DX 0.000579011 0.000579011 DU -61.6495 39.4131 DUDX -193214 -16897.7 159586 PRESSURE: 430 15332.5 -130.059 115.011 -131.305 15319.3 -75.1162 61.9914 -69.7377 15436.5 GPRESSURE: 430 -3765.95 -84.8469 -1.69353 -114.383 -3992.86 -14.4644 -20.3357 -9.23378 -4252.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 269.2745 787.0257 1692.0468 28.8156 -228114.2548 17161.3127 42.9637 0.0000 0.0000 -208132.8158 0.0000 -208132.8158 -208132.8158 0.0000 15362.7862 -4003.8471 601161.1795 15362.7862 -4003.8471 LINE MINIMIZER BRACKET: DX 5.79011e-05 0.00052111 DU -0.75271 40.1658 DUDX -16897.7 436.252 159586 PRESSURE: 431 15332.1 -129.918 114.987 -131.163 15319.4 -75.118 61.9692 -69.7407 15435.7 GPRESSURE: 431 -3766.15 -84.6939 -1.69092 -114.157 -3992.56 -14.3685 -20.4247 -9.37539 -4253.57 ENERGY: 431 268.6476 786.7266 1692.0396 28.7996 -228112.2378 17160.2942 42.9614 0.0000 0.0000 -208132.7687 0.0000 -208132.7687 -208132.7687 0.0000 15362.4162 -4004.0922 601161.1795 15362.4162 -4004.0922 LINE MINIMIZER BRACKET: DX 5.79011e-06 0.00052111 DU -0.0470174 40.1658 DUDX -1332.89 436.252 159586 PRESSURE: 432 15332.5 -130.048 115.008 -131.292 15319.4 -75.1191 61.9894 -69.7412 15436.4 GPRESSURE: 432 -3765.98 -84.8333 -1.69265 -114.359 -3992.81 -14.4605 -20.3439 -9.24971 -4252.78 ENERGY: 432 269.2116 786.9957 1692.0461 28.8140 -228113.9928 17161.2153 42.9634 0.0000 0.0000 -208132.7468 0.0000 -208132.7468 -208132.7468 0.0000 15362.7632 -4003.8570 601161.1795 15362.7632 -4003.8570 LINE MINIMIZER BRACKET: DX 5.79011e-07 0.00052111 DU -0.0689767 40.1658 DUDX 258.864 436.252 159586 PRESSURE: 433 15332.5 -130.06 115.011 -131.305 15319.3 -75.1159 61.9915 -69.7377 15436.5 GPRESSURE: 433 -3765.96 -84.8474 -1.69375 -114.383 -3992.86 -14.4641 -20.3357 -9.23378 -4252.72 ENERGY: 433 269.2745 787.0257 1692.0468 28.8156 -228114.2546 17161.3127 42.9637 0.0000 0.0000 -208132.8157 0.0000 -208132.8157 -208132.8157 0.0000 15362.7862 -4003.8471 601161.1795 15362.7862 -4003.8471 LINE MINIMIZER REDUCING GRADIENT FROM 379111 TO 379.111 PRESSURE: 434 15373.8 -117.122 114.441 -118.484 15386.2 -75.3716 61.1415 -69.6977 15457.9 GPRESSURE: 434 -3738.68 -74.5292 -5.64727 -104.402 -3939.13 -1.90341 -25.0992 -13.9261 -4255.3 ENERGY: 434 235.2042 772.0696 1692.1402 28.8128 -228304.8312 17241.7845 43.1302 0.0000 0.0000 -208291.6898 0.0000 -208291.6898 -208291.6898 0.0000 15405.9793 -3977.7043 601161.1795 15405.9793 -3977.7043 PRESSURE: 435 15415.6 -104.909 113.893 -106.39 15448.6 -71.1529 60.3134 -65.18 15477.2 GPRESSURE: 435 -3710.68 -64.8841 -10.0296 -95.5287 -3888.29 12.3172 -29.8787 -15.6475 -4260.97 ENERGY: 435 238.4383 774.8341 1693.1800 29.9407 -228491.6716 17326.9064 43.3086 0.0000 0.0000 -208385.0636 0.0000 -208385.0636 -208385.0636 0.0000 15447.1323 -3953.3157 601161.1795 15447.1323 -3953.3157 PRESSURE: 436 15457.8 -93.4696 113.418 -95.0691 15506.2 -62.3048 59.5604 -56.0364 15494.5 GPRESSURE: 436 -3682.04 -56.0513 -14.7488 -87.7737 -3841.31 28.7016 -34.6431 -14.2997 -4269.35 ENERGY: 436 279.5498 794.6705 1695.1881 32.2526 -228674.9042 17416.6330 43.4987 0.0000 0.0000 -208413.1116 0.0000 -208413.1116 -208413.1116 0.0000 15486.1786 -3930.9019 601161.1795 15486.1786 -3930.9019 PRESSURE: 437 15500.5 -82.8394 113.092 -84.5568 15558.9 -48.7694 58.9526 -42.2045 15510.1 GPRESSURE: 437 -3652.81 -48.1431 -19.7166 -81.1015 -3798.81 47.6145 -39.3689 -9.86406 -4279.89 ENERGY: 437 358.6674 831.2185 1698.2202 35.8370 -228854.2076 17511.0011 43.7005 0.0000 0.0000 -208375.5627 0.0000 -208375.5627 -208375.5627 0.0000 15523.1806 -3910.5038 601161.1795 15523.1806 -3910.5038 LINE MINIMIZER BRACKET: DX 0.000505367 0.000505367 DU -28.0479 37.5488 DUDX -119675 9512.41 138158 PRESSURE: 438 15453.5 -94.5758 113.465 -96.1632 15500.7 -63.3972 59.6359 -57.1574 15492.9 GPRESSURE: 438 -3684.94 -56.8962 -14.2815 -88.517 -3845.8 26.8581 -34.1585 -14.5432 -4268.37 ENERGY: 438 273.7219 791.8771 1694.9280 31.9599 -228656.7661 17407.4659 43.4791 0.0000 0.0000 -208413.3342 0.0000 -208413.3342 -208413.3342 0.0000 15482.3678 -3933.0400 601161.1795 15482.3678 -3933.0400 LINE MINIMIZER BRACKET: DX 0.00045483 5.05367e-05 DU -28.2706 0.222676 DUDX -119675 -3522.75 9512.41 PRESSURE: 439 15454.5 -94.3317 113.465 -95.9232 15501.9 -63.1613 59.6288 -56.9175 15493.3 GPRESSURE: 439 -3684.29 -56.7135 -14.3819 -88.3558 -3844.79 27.2413 -34.257 -14.4888 -4268.57 ENERGY: 439 274.9824 792.4705 1694.9817 32.0224 -228660.7477 17409.5002 43.4835 0.0000 0.0000 -208413.3070 0.0000 -208413.3070 -208413.3070 0.0000 15483.2259 -3932.5506 601161.1795 15483.2259 -3932.5506 LINE MINIMIZER BRACKET: DX 0.00045483 1.12264e-05 DU -28.2706 0.0272568 DUDX -119675 -3522.75 -655.785 PRESSURE: 440 15453.5 -94.5756 113.465 -96.1631 15500.7 -63.3974 59.6356 -57.1583 15492.9 GPRESSURE: 440 -3683.19 -57.3997 -13.6959 -85.0952 -3843.85 26.6982 -35.1166 -11.5091 -4266.45 TIMING: 440 CPU: 1.69369, 0.00332147/step Wall: 1.69369, 0.00332147/step, 0.0014393 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 273.7219 791.8771 1694.9279 31.9599 -228656.7624 17407.4660 43.4791 0.0000 0.0000 -208413.3305 0.0000 -208413.3305 -208413.3305 0.0000 15482.3674 -3931.1625 601161.1795 15482.3674 -3931.1625 LINE MINIMIZER REDUCING GRADIENT FROM 459296 TO 459.296 PRESSURE: 441 15500.9 -101.557 120.442 -103.354 15526.8 -72.5976 66.3096 -65.9174 15564.6 GPRESSURE: 441 -3656.87 -65.3319 -12.344 -99.7411 -3849.76 9.80142 -30.0471 -20.2373 -4211.55 ENERGY: 441 241.5333 778.0938 1694.6292 29.1728 -228882.1277 17507.2250 43.6944 0.0000 0.0000 -208587.7793 0.0000 -208587.7793 -208587.7793 0.0000 15530.7720 -3906.0604 601161.1795 15530.7720 -3906.0604 PRESSURE: 442 15548.6 -106.813 123.538 -108.818 15547.4 -71.3927 69.105 -64.2714 15627.4 GPRESSURE: 442 -3630.96 -72.6689 -16.4962 -113.586 -3859.86 -0.879255 -31.0783 -23.8767 -4170.53 ENERGY: 442 283.5909 791.4115 1695.5730 28.7810 -229101.6417 17614.0922 43.9314 0.0000 0.0000 -208644.2618 0.0000 -208644.2618 -208644.2618 0.0000 15574.4574 -3887.1158 601161.1795 15574.4574 -3887.1158 PRESSURE: 443 15596.5 -110.391 122.584 -112.604 15562.4 -59.7681 67.8486 -52.2071 15681.2 GPRESSURE: 443 -3605.46 -78.8404 -26.691 -126.15 -3872.8 -4.26867 -38.7062 -21.0131 -4145.06 ENERGY: 443 404.6641 828.3378 1697.6846 30.7102 -229315.1071 17728.1144 44.1900 0.0000 0.0000 -208581.4060 0.0000 -208581.4060 -208581.4060 0.0000 15613.3599 -3874.4398 601161.1795 15613.3599 -3874.4398 LINE MINIMIZER BRACKET: DX 0.000507352 0.000507352 DU -56.4825 62.8558 DUDX -228194 3223.17 232352 PRESSURE: 444 15543.8 -106.368 123.406 -108.353 15545.6 -72.0329 69.0014 -64.9558 15621.5 GPRESSURE: 444 -3633.53 -71.9762 -15.8122 -112.212 -3858.63 -0.0828369 -30.6848 -23.8142 -4173.94 ENERGY: 444 275.8125 788.8840 1695.4197 28.7158 -229079.9495 17603.0929 43.9067 0.0000 0.0000 -208644.1179 0.0000 -208644.1179 -208644.1179 0.0000 15570.3205 -3888.6991 601161.1795 15570.3205 -3888.6991 LINE MINIMIZER BRACKET: DX 5.07352e-05 0.000507352 DU -0.143934 62.8558 DUDX -20321.9 3223.17 232352 PRESSURE: 445 15547.3 -106.696 123.503 -108.696 15547 -71.6137 69.0778 -64.5044 15625.9 GPRESSURE: 445 -3631.64 -72.4782 -16.3081 -113.191 -3859.47 -0.652544 -30.966 -23.8909 -4171.41 ENERGY: 445 281.3804 790.6475 1695.5265 28.7597 -229095.8688 17611.1638 43.9248 0.0000 0.0000 -208644.4662 0.0000 -208644.4662 -208644.4662 0.0000 15573.3735 -3887.5091 601161.1795 15573.3735 -3887.5091 LINE MINIMIZER BRACKET: DX 3.72431e-05 1.34922e-05 DU -0.348297 0.204363 DUDX -20321.9 -3360.06 3223.17 PRESSURE: 446 15547.4 -106.715 123.513 -108.715 15547 -71.596 69.0864 -64.4858 15626 GPRESSURE: 446 -3631.57 -72.5076 -16.3177 -113.231 -3859.51 -0.669752 -30.9712 -23.8928 -4171.32 ENERGY: 446 281.5901 790.7138 1695.5305 28.7615 -229096.4607 17611.4613 43.9255 0.0000 0.0000 -208644.4780 0.0000 -208644.4780 -208644.4780 0.0000 15573.4838 -3887.4661 601161.1795 15573.4838 -3887.4661 LINE MINIMIZER BRACKET: DX 1.34922e-06 1.21429e-05 DU -0.011858 0.216221 DUDX -3360.06 -2745.77 3223.17 PRESSURE: 447 15547.6 -106.727 123.516 -108.728 15547 -71.5811 69.0891 -64.4697 15626.2 GPRESSURE: 447 -3631.5 -72.5223 -16.3312 -113.266 -3859.53 -0.688338 -30.9811 -23.8931 -4171.22 ENERGY: 447 281.7794 790.7736 1695.5340 28.7632 -229096.9223 17611.7259 43.9261 0.0000 0.0000 -208644.4202 0.0000 -208644.4202 -208644.4202 0.0000 15573.5925 -3887.4180 601161.1795 15573.5925 -3887.4180 LINE MINIMIZER BRACKET: DX 1.34922e-06 1.21429e-06 DU -0.011858 0.0578488 DUDX -3360.06 -2745.77 -2192.9 PRESSURE: 448 15547.4 -106.715 123.513 -108.715 15547 -71.5962 69.0865 -64.486 15626 GPRESSURE: 448 -3631.57 -72.5075 -16.3177 -113.231 -3859.51 -0.669912 -30.9711 -23.8929 -4171.32 ENERGY: 448 281.5901 790.7138 1695.5305 28.7615 -229096.4612 17611.4613 43.9255 0.0000 0.0000 -208644.4785 0.0000 -208644.4785 -208644.4785 0.0000 15573.4838 -3887.4661 601161.1795 15573.4838 -3887.4661 LINE MINIMIZER REDUCING GRADIENT FROM 452621 TO 452.621 PRESSURE: 449 15610.5 -98.74 123.907 -100.993 15632.7 -68.1944 69.0909 -60.5078 15712.3 GPRESSURE: 449 -3598.79 -60.7118 -12.331 -100.964 -3798.24 10.8 -31.8348 -23.8618 -4106.4 ENERGY: 449 240.4414 764.1858 1695.0334 28.6278 -229356.2028 17730.3062 44.1959 0.0000 0.0000 -208853.4123 0.0000 -208853.4123 -208853.4123 0.0000 15651.8571 -3834.4724 601161.1795 15651.8571 -3834.4724 PRESSURE: 450 15675.9 -94.6322 126.036 -97.1375 15712.6 -57.2357 70.8288 -48.9726 15792.5 GPRESSURE: 450 -3563.7 -52.6522 -8.31206 -93.2421 -3742.72 25.0219 -31.2102 -19.1446 -4051.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 273.8740 763.9174 1696.4105 31.7395 -229607.4232 17858.8290 44.4926 0.0000 0.0000 -208938.1603 0.0000 -208938.1603 -208938.1603 0.0000 15726.9862 -3785.9713 601161.1795 15726.9862 -3785.9713 PRESSURE: 451 15743.5 -94.6999 129.742 -97.4569 15786.9 -38.908 74.1418 -30.0706 15867 GPRESSURE: 451 -3526.23 -49.0222 -3.45954 -90.7451 -3694.46 42.9436 -28.5567 -9.57538 -4004.83 ENERGY: 451 381.3839 790.6189 1699.7838 38.9907 -229849.8160 17997.3188 44.8156 0.0000 0.0000 -208896.9043 0.0000 -208896.9043 -208896.9043 0.0000 15799.1251 -3741.8417 601161.1795 15799.1251 -3741.8417 LINE MINIMIZER BRACKET: DX 0.000597786 0.000597786 DU -84.748 41.2559 DUDX -247516 -41080.3 164701 PRESSURE: 452 15688.3 -94.2879 126.583 -96.8405 15726.9 -54.4135 71.3005 -46.0432 15806.8 GPRESSURE: 452 -3556.92 -51.6193 -7.47998 -92.3611 -3733.17 28.0865 -30.8735 -17.6955 -4042.22 ENERGY: 452 288.2751 766.7704 1696.8784 32.7297 -229653.3642 17883.8697 44.5508 0.0000 0.0000 -208940.2900 0.0000 -208940.2900 -208940.2900 0.0000 15740.6568 -3777.4338 601161.1795 15740.6568 -3777.4338 LINE MINIMIZER BRACKET: DX 0.000111527 0.000486258 DU -2.12971 43.3857 DUDX -41080.3 -3005.37 164701 PRESSURE: 453 15693.7 -94.1994 126.855 -96.7723 15733 -53.0749 71.5396 -44.6552 15812.9 GPRESSURE: 453 -3553.92 -51.2175 -7.11421 -92.0295 -3729.08 29.4587 -30.709 -17.025 -4038.26 ENERGY: 453 295.3859 768.3269 1697.1057 33.2120 -229673.3096 17894.9114 44.5765 0.0000 0.0000 -208939.7912 0.0000 -208939.7912 -208939.7912 0.0000 15746.5781 -3773.7541 601161.1795 15746.5781 -3773.7541 LINE MINIMIZER BRACKET: DX 0.000111527 4.86258e-05 DU -2.12971 0.498802 DUDX -41080.3 -3005.37 13793.7 PRESSURE: 454 15688.9 -94.2718 126.615 -96.8267 15727.6 -54.2611 71.3282 -45.8868 15807.5 GPRESSURE: 454 -3556.57 -51.5709 -7.43834 -92.3175 -3732.71 28.2446 -30.852 -17.6199 -4041.75 ENERGY: 454 289.0557 766.9372 1696.9035 32.7828 -229655.6178 17885.1211 44.5538 0.0000 0.0000 -208940.2636 0.0000 -208940.2636 -208940.2636 0.0000 15741.3322 -3777.0118 601161.1795 15741.3322 -3777.0118 LINE MINIMIZER BRACKET: DX 0.000111527 5.50912e-06 DU -2.12971 0.0263456 DUDX -41080.3 -3005.37 -1104.8 PRESSURE: 455 15688.3 -94.2874 126.582 -96.8399 15726.9 -54.4134 71.2999 -46.0432 15806.8 GPRESSURE: 455 -3556.92 -51.6191 -7.48028 -92.3609 -3733.17 28.0871 -30.8737 -17.6949 -4042.22 ENERGY: 455 288.2747 766.7700 1696.8784 32.7296 -229653.3623 17883.8697 44.5508 0.0000 0.0000 -208940.2891 0.0000 -208940.2891 -208940.2891 0.0000 15740.6571 -3777.4336 601161.1795 15740.6571 -3777.4336 LINE MINIMIZER REDUCING GRADIENT FROM 489322 TO 489.322 PRESSURE: 456 15751.6 -97.9238 132.515 -100.718 15782 -53.8549 76.9055 -44.8838 15851.1 GPRESSURE: 456 -3518.79 -50.7238 4.21959 -95.666 -3693.24 29.8721 -16.8183 -10.119 -4013.05 ENERGY: 456 238.6664 755.0914 1693.8169 28.5866 -229886.8466 18001.0262 44.8192 0.0000 0.0000 -209124.8400 0.0000 -209124.8400 -209124.8400 0.0000 15794.9290 -3741.6952 601161.1795 15794.9290 -3741.6952 PRESSURE: 457 15812.6 -109.333 139.943 -112.37 15828.1 -46.5261 84.0027 -36.9519 15893.8 GPRESSURE: 457 -3484.05 -57.169 17.4063 -107.509 -3665.32 35.6089 -1.81787 2.33166 -3988.24 ENERGY: 457 266.8823 772.1456 1692.9775 28.9910 -230112.6510 18126.5548 45.1118 0.0000 0.0000 -209179.9879 0.0000 -209179.9879 -209179.9879 0.0000 15844.8574 -3712.5356 601161.1795 15844.8574 -3712.5356 PRESSURE: 458 15871.7 -128.088 148.846 -131.369 15865.8 -32.4249 92.5763 -22.2504 15935.3 GPRESSURE: 458 -3452.05 -71.2864 32.5186 -128.212 -3649.43 45.5951 14.336 20.0268 -3967.35 ENERGY: 458 368.7972 819.6082 1694.5156 33.1840 -230330.6554 18261.0203 45.4287 0.0000 0.0000 -209108.1013 0.0000 -209108.1013 -209108.1013 0.0000 15890.9182 -3689.6081 601161.1795 15890.9182 -3689.6081 LINE MINIMIZER BRACKET: DX 0.000510751 0.000510751 DU -55.1479 71.8866 DUDX -234227 17377.7 261595 PRESSURE: 459 15806.6 -107.77 139.158 -110.781 15824 -47.5348 83.2508 -38.0208 15889.6 GPRESSURE: 459 -3487.33 -56.231 16.0282 -105.935 -3667.54 34.9401 -3.36259 0.838534 -3990.51 ENERGY: 459 260.6188 768.6393 1692.9693 28.7740 -230090.4270 18113.5880 45.0814 0.0000 0.0000 -209180.7563 0.0000 -209180.7563 -209180.7563 0.0000 15840.0721 -3715.1267 601161.1795 15840.0721 -3715.1267 LINE MINIMIZER BRACKET: DX 0.000459676 5.10751e-05 DU -55.9163 0.768397 DUDX -234227 -8109.83 17377.7 PRESSURE: 460 15807.7 -108.015 139.298 -111.03 15824.7 -47.3556 83.3843 -37.8324 15890.3 GPRESSURE: 460 -3488.56 -53.8611 12.0932 -98.9357 -3663.36 29.5015 -6.32508 -3.31361 -3986.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 261.6534 769.1500 1692.9705 28.8091 -230094.3018 18115.8571 45.0867 0.0000 0.0000 -209180.7750 0.0000 -209180.7750 -209180.7750 0.0000 15840.9265 -3712.9065 601161.1795 15840.9265 -3712.9065 LINE MINIMIZER BRACKET: DX 8.94458e-06 4.21305e-05 DU -0.0186629 0.78706 DUDX -8109.83 -3739.81 17377.7 PRESSURE: 461 15808.2 -108.14 139.354 -111.159 15825.1 -47.2629 83.4394 -37.7352 15890.7 GPRESSURE: 461 -3488.3 -53.9447 12.1987 -99.0679 -3663.19 29.5716 -6.20698 -3.18378 -3986.62 ENERGY: 461 262.1487 769.3938 1692.9713 28.8260 -230096.1649 18116.9178 45.0892 0.0000 0.0000 -209180.8181 0.0000 -209180.8181 -209180.8181 0.0000 15841.3123 -3712.7006 601161.1795 15841.3123 -3712.7006 LINE MINIMIZER BRACKET: DX 4.21305e-06 3.79175e-05 DU -0.0431604 0.83022 DUDX -3739.81 -1680.89 17377.7 PRESSURE: 462 15808.6 -108.253 139.424 -111.274 15825.4 -47.1935 83.5054 -37.6605 15891 GPRESSURE: 462 -3488.03 -54.021 12.3114 -99.1884 -3663.01 29.62 -6.08234 -3.08085 -3986.42 ENERGY: 462 262.5987 769.6150 1692.9722 28.8415 -230097.7742 18117.8860 45.0915 0.0000 0.0000 -209180.7694 0.0000 -209180.7694 -209180.7694 0.0000 15841.6854 -3712.4886 601161.1795 15841.6854 -3712.4886 LINE MINIMIZER BRACKET: DX 4.21305e-06 3.79175e-06 DU -0.0431604 0.0486934 DUDX -3739.81 -1680.89 171.279 LINE MINIMIZER REDUCING GRADIENT FROM 363220 TO 363.22 PRESSURE: 463 15864.2 -99.3492 132.866 -102.574 15894.1 -47.0693 76.6575 -36.8509 15952.9 GPRESSURE: 463 -3450.39 -44.5584 2.8602 -87.5325 -3613.06 28.6627 -15.5792 -1.93408 -3943.62 ENERGY: 463 230.1505 741.5929 1691.8549 29.5461 -230312.4641 18223.0797 45.3650 0.0000 0.0000 -209350.8749 0.0000 -209350.8749 -209350.8749 0.0000 15903.7255 -3669.0228 601161.1795 15903.7255 -3669.0228 PRESSURE: 464 15921.6 -93.6416 125.677 -97.0726 15949 -45.5165 69.1758 -34.6162 16013.6 GPRESSURE: 464 -3411.77 -38.5184 -8.53751 -79.1533 -3576.18 24.6406 -26.0047 -4.24884 -3906.24 ENERGY: 464 268.3278 740.7304 1693.2996 34.1951 -230520.3010 18335.1580 45.6647 0.0000 0.0000 -209402.9254 0.0000 -209402.9254 -209402.9254 0.0000 15961.3991 -3631.3940 601161.1795 15961.3991 -3631.3940 PRESSURE: 465 15980.9 -91.1469 118.136 -94.7825 15990.2 -42.7818 61.3447 -31.1965 16073.6 GPRESSURE: 465 -3371.93 -36.1737 -21.8242 -74.276 -3552.35 18.5187 -37.0543 -9.12631 -3873.46 ENERGY: 465 375.3642 767.4575 1697.3454 43.2387 -230721.3014 18454.3957 45.9905 0.0000 0.0000 -209337.5093 0.0000 -209337.5093 -209337.5093 0.0000 16014.8787 -3599.2468 601161.1795 16014.8787 -3599.2468 LINE MINIMIZER BRACKET: DX 0.000630772 0.000630772 DU -52.0505 65.416 DUDX -176920 8973.2 192555 PRESSURE: 466 15915.8 -94.0781 126.422 -97.487 15944.2 -45.7788 69.9491 -34.9473 16007.6 GPRESSURE: 466 -3415.66 -38.9833 -7.30145 -79.8549 -3579.27 25.2467 -24.9175 -3.91306 -3909.69 ENERGY: 466 261.3072 739.4577 1693.0239 33.4955 -230499.8383 18323.6286 45.6336 0.0000 0.0000 -209403.2918 0.0000 -209403.2918 -209403.2918 0.0000 15955.8375 -3634.8772 601161.1795 15955.8375 -3634.8772 LINE MINIMIZER BRACKET: DX 0.000567695 6.30772e-05 DU -52.4169 0.366443 DUDX -176920 -10023.7 8973.2 PRESSURE: 467 15917.6 -93.9369 126.184 -97.3532 15945.7 -45.7187 69.7029 -34.8657 16009.5 GPRESSURE: 467 -3414.42 -38.8362 -7.68874 -79.6342 -3578.26 25.0805 -25.2598 -4.02958 -3908.57 ENERGY: 467 263.4322 739.7859 1693.1025 33.6965 -230506.2736 18327.2700 45.6434 0.0000 0.0000 -209403.3431 0.0000 -209403.3431 -209403.3431 0.0000 15957.6188 -3633.7474 601161.1795 15957.6188 -3633.7474 LINE MINIMIZER BRACKET: DX 1.99666e-05 4.31106e-05 DU -0.051282 0.417725 DUDX -10023.7 -4155.44 8973.2 PRESSURE: 468 15918.2 -93.894 126.104 -97.3114 15946.2 -45.6905 69.6211 -34.8301 16010.1 GPRESSURE: 468 -3414.05 -38.7931 -7.81817 -79.5633 -3577.96 25.0351 -25.3735 -4.05925 -3908.21 ENERGY: 468 264.1356 739.8982 1693.1286 33.7626 -230508.4494 18328.4447 45.6466 0.0000 0.0000 -209403.4332 0.0000 -209403.4332 -209403.4332 0.0000 15958.1750 -3633.4038 601161.1795 15958.1750 -3633.4038 LINE MINIMIZER BRACKET: DX 6.4696e-06 3.66411e-05 DU -0.0901031 0.507828 DUDX -4155.44 -2254.69 8973.2 PRESSURE: 469 15918.5 -93.8725 126.06 -97.2915 15946.5 -45.6818 69.575 -34.8161 16010.5 GPRESSURE: 469 -3413.81 -38.7708 -7.89035 -79.5251 -3577.77 25.0009 -25.439 -4.08618 -3908 ENERGY: 469 264.5372 739.9631 1693.1434 33.8002 -230509.6215 18329.1175 45.6484 0.0000 0.0000 -209403.4117 0.0000 -209403.4117 -209403.4117 0.0000 15958.5025 -3633.1953 601161.1795 15958.5025 -3633.1953 LINE MINIMIZER BRACKET: DX 6.4696e-06 3.66411e-06 DU -0.0901031 0.0214505 DUDX -4155.44 -2254.69 -1177.88 PRESSURE: 470 15918.2 -93.8942 126.104 -97.3115 15946.2 -45.6904 69.6211 -34.8301 16010.1 GPRESSURE: 470 -3414.05 -38.7934 -7.81804 -79.5634 -3577.96 25.0352 -25.3735 -4.05926 -3908.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 264.1356 739.8982 1693.1286 33.7626 -230508.4503 18328.4447 45.6466 0.0000 0.0000 -209403.4341 0.0000 -209403.4341 -209403.4341 0.0000 15958.1752 -3633.4036 601161.1795 15958.1752 -3633.4036 LINE MINIMIZER REDUCING GRADIENT FROM 383278 TO 383.278 PRESSURE: 471 15977.4 -99.6661 134.806 -103.285 15990.8 -48.7743 77.9253 -37.0686 16079.9 GPRESSURE: 471 -3374.47 -42.0609 2.05076 -85.6036 -3554.08 17.6286 -15.2205 -8.8389 -3853.93 ENERGY: 471 226.9067 732.6593 1691.4008 30.5293 -230740.3385 18439.7447 45.9693 0.0000 0.0000 -209573.1284 0.0000 -209573.1284 -209573.1284 0.0000 16016.0334 -3594.1600 601161.1795 16016.0334 -3594.1600 PRESSURE: 472 16038.3 -108.887 141.19 -112.709 16019.5 -48.9019 83.913 -36.3529 16146.9 GPRESSURE: 472 -3335.91 -49.6712 11.4334 -95.1346 -3544.5 12.1226 -6.7229 -12.3498 -3806.08 ENERGY: 472 276.1898 770.4602 1692.1609 31.8388 -230964.0991 18560.2754 46.3208 0.0000 0.0000 -209586.8533 0.0000 -209586.8533 -209586.8533 0.0000 16068.2220 -3562.1633 601161.1795 16068.2220 -3562.1633 PRESSURE: 473 16101.4 -121.64 145.485 -125.664 16032.7 -45.9174 87.8104 -32.522 16210.5 GPRESSURE: 473 -3297.73 -61.0612 20.3065 -107.634 -3548.63 9.3731 0.136314 -13.5384 -3765.43 ENERGY: 473 410.7880 853.5075 1695.3327 36.5606 -231179.3851 18690.0661 46.7009 0.0000 0.0000 -209446.4293 0.0000 -209446.4293 -209446.4293 0.0000 16114.8404 -3537.2616 601161.1795 16114.8404 -3537.2616 LINE MINIMIZER BRACKET: DX 0.000648296 0.000648296 DU -13.7249 140.424 DUDX -140999 97676.1 331209 PRESSURE: 474 16013.1 -104.7 138.882 -108.438 16009.6 -49.2389 81.7675 -37.0363 16119.7 GPRESSURE: 474 -3351.64 -46.1115 7.68499 -90.7851 -3546.66 14.2006 -10.1252 -11.2738 -3824.9 ENERGY: 474 245.4694 749.2842 1691.5468 30.8314 -230873.1313 18509.6421 46.1729 0.0000 0.0000 -209600.1846 0.0000 -209600.1846 -209600.1846 0.0000 16047.4690 -3574.4025 601161.1795 16047.4690 -3574.4025 LINE MINIMIZER BRACKET: DX 0.00038189 0.000266406 DU -27.0562 13.3312 DUDX -140999 -763.473 97676.1 PRESSURE: 475 16015.6 -105.091 139.139 -108.839 16010.8 -49.2247 82.0102 -36.9865 16122.4 GPRESSURE: 475 -3350.07 -46.4394 8.07178 -91.1907 -3546.33 13.9871 -9.77275 -11.4028 -3822.96 ENERGY: 475 247.8796 751.0271 1691.5883 30.9026 -230882.2947 18514.6345 46.1874 0.0000 0.0000 -209600.0751 0.0000 -209600.0751 -209600.0751 0.0000 16049.5876 -3573.1194 601161.1795 16049.5876 -3573.1194 LINE MINIMIZER BRACKET: DX 0.00038189 2.66406e-05 DU -27.0562 0.109488 DUDX -140999 -763.473 9038.13 PRESSURE: 476 16013.3 -104.737 138.91 -108.477 16009.7 -49.239 81.794 -37.0316 16120 GPRESSURE: 476 -3351.49 -46.1398 7.72539 -90.825 -3546.64 14.1776 -10.0884 -11.2879 -3824.7 ENERGY: 476 245.7039 749.4549 1691.5508 30.8382 -230874.0571 18510.1383 46.1743 0.0000 0.0000 -209600.1967 0.0000 -209600.1967 -209600.1967 0.0000 16047.6767 -3574.2787 601161.1795 16047.6767 -3574.2787 LINE MINIMIZER BRACKET: DX 2.66406e-06 2.39765e-05 DU -0.0121305 0.121619 DUDX -763.473 215.804 9038.13 LINE MINIMIZER REDUCING GRADIENT FROM 270787 TO 270.787 PRESSURE: 477 16056.6 -104.88 133.458 -108.777 16065.6 -51.4517 75.9236 -38.4215 16131.1 GPRESSURE: 477 -3322.41 -49.7276 11.7754 -93.7084 -3507.03 14.145 -16.9223 -9.35955 -3832.84 ENERGY: 477 227.6650 734.0839 1691.5090 31.3925 -231086.0079 18600.2140 46.4733 0.0000 0.0000 -209754.6702 0.0000 -209754.6702 -209754.6702 0.0000 16084.4442 -3554.0936 601161.1795 16084.4442 -3554.0936 PRESSURE: 478 16099.8 -110.731 128.993 -114.783 16109.8 -48.2034 71.0409 -34.3488 16140.1 GPRESSURE: 478 -3295.03 -58.9132 16.3159 -102.239 -3478.76 17.4519 -22.9627 -3.94115 -3845.44 ENERGY: 478 284.8789 751.3072 1694.1058 36.5236 -231290.7737 18698.2186 46.8042 0.0000 0.0000 -209778.9354 0.0000 -209778.9354 -209778.9354 0.0000 16116.5452 -3539.7441 601161.1795 16116.5452 -3539.7441 PRESSURE: 479 16143.2 -122.454 125.43 -126.662 16142 -39.4729 67.0581 -24.7942 16146.9 GPRESSURE: 479 -3269.08 -73.3867 20.9336 -116.095 -3461.35 24.263 -28.4946 5.25246 -3861.96 ENERGY: 479 417.8516 799.9493 1699.0753 45.2175 -231488.2223 18804.4001 47.1670 0.0000 0.0000 -209674.5615 0.0000 -209674.5615 -209674.5615 0.0000 16144.0633 -3530.7981 601161.1795 16144.0633 -3530.7981 LINE MINIMIZER BRACKET: DX 0.000812045 0.000812045 DU -24.2652 104.374 DUDX -109705 49526.7 206068 PRESSURE: 480 16086.3 -108.347 130.337 -112.35 16097.2 -49.7586 72.5157 -36.1599 16137.5 GPRESSURE: 480 -3310.76 -57.8104 13.1451 -101.02 -3490.63 16.4514 -19.2136 -2.52565 -3841.58 TIMING: 480 CPU: 1.83057, 0.00342207/step Wall: 1.83057, 0.00342207/step, 0.00144487 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 258.8822 742.3442 1693.0257 34.4847 -231227.6717 18666.7899 46.6976 0.0000 0.0000 -209785.4475 0.0000 -209785.4475 -209785.4475 0.0000 16107.0235 -3547.6553 601161.1795 16107.0235 -3547.6553 LINE MINIMIZER BRACKET: DX 0.00055881 0.000253235 DU -30.7773 6.51208 DUDX -109705 -200.223 49526.7 LINE MINIMIZER REDUCING GRADIENT FROM 347402 TO 347.402 PRESSURE: 481 16133.1 -111.462 135.089 -115.62 16137.3 -45.595 76.6805 -31.0827 16218.6 GPRESSURE: 481 -3288.57 -66.4431 25.5254 -103.863 -3475.82 28.5112 -13.0074 10.8335 -3763.5 ENERGY: 481 228.0247 738.5292 1691.2836 31.1095 -231457.5029 18760.7590 47.0307 0.0000 0.0000 -209960.7662 0.0000 -209960.7662 -209960.7662 0.0000 16162.9677 -3509.2940 601161.1795 16162.9677 -3509.2940 PRESSURE: 482 16180.3 -120.59 140.551 -124.904 16169.9 -38.4564 81.5563 -23.0308 16298.8 GPRESSURE: 482 -3265.82 -80.3492 36.7949 -112.43 -3467.64 40.259 -8.64762 23.7087 -3689.07 ENERGY: 482 266.1175 762.6413 1691.4930 31.4064 -231678.0745 18864.6118 47.3912 0.0000 0.0000 -210014.4133 0.0000 -210014.4133 -210014.4133 0.0000 16216.3296 -3474.1763 601161.1795 16216.3296 -3474.1763 PRESSURE: 483 16228.3 -135.749 146.538 -140.222 16195.4 -28.4622 86.9558 -12.1229 16378 GPRESSURE: 483 -3241.83 -99.3335 47.1232 -126.487 -3465.62 51.3976 -5.97245 35.7839 -3618.57 ENERGY: 483 372.9850 813.5245 1693.5455 34.7311 -231889.2426 18978.6071 47.7792 0.0000 0.0000 -209948.0703 0.0000 -209948.0703 -209948.0703 0.0000 16267.2103 -3442.0091 601161.1795 16267.2103 -3442.0091 LINE MINIMIZER BRACKET: DX 0.000681202 0.000681202 DU -53.6471 66.343 DUDX -167686 10425.7 185526 PRESSURE: 484 16175.5 -119.407 139.97 -123.706 16167 -39.2949 81.0341 -23.9607 16290.8 GPRESSURE: 484 -3268.11 -78.6862 35.7557 -111.288 -3468.13 39.1686 -8.98413 22.462 -3696.36 ENERGY: 484 259.1567 758.6972 1691.3812 31.2193 -231656.4114 18853.7794 47.3539 0.0000 0.0000 -210014.8237 0.0000 -210014.8237 -210014.8237 0.0000 16211.1066 -3477.5314 601161.1795 16211.1066 -3477.5314 LINE MINIMIZER BRACKET: DX 0.000613082 6.81202e-05 DU -54.0575 0.410403 DUDX -167686 -7651.58 10425.7 PRESSURE: 485 16176.9 -119.724 140.124 -124.026 16167.8 -39.0632 81.1703 -23.704 16293 GPRESSURE: 485 -3267.45 -79.1293 36.049 -111.587 -3467.97 39.4878 -8.88864 22.8132 -3694.31 ENERGY: 485 261.0202 759.6849 1691.4084 31.2648 -231662.4372 18856.7972 47.3643 0.0000 0.0000 -210014.8973 0.0000 -210014.8973 -210014.8973 0.0000 16212.5770 -3476.5783 601161.1795 16212.5770 -3476.5783 LINE MINIMIZER BRACKET: DX 1.90559e-05 4.90643e-05 DU -0.0736683 0.484071 DUDX -7651.58 -2692.26 10425.7 PRESSURE: 486 16177.2 -119.82 140.17 -124.124 16168.1 -38.9957 81.2137 -23.628 16293.6 GPRESSURE: 486 -3267.28 -79.2579 36.1402 -111.677 -3467.94 39.5807 -8.85779 22.9156 -3693.75 ENERGY: 486 261.5440 759.9612 1691.4162 31.2778 -231664.1417 18857.6351 47.3672 0.0000 0.0000 -210014.9403 0.0000 -210014.9403 -210014.9403 0.0000 16212.9751 -3476.3233 601161.1795 16212.9751 -3476.3233 LINE MINIMIZER BRACKET: DX 5.25923e-06 4.38051e-05 DU -0.042993 0.527064 DUDX -2692.26 -1323.92 10425.7 PRESSURE: 487 16177.5 -119.896 140.207 -124.204 16168.3 -38.9426 81.2459 -23.5703 16294.2 GPRESSURE: 487 -3267.13 -79.3626 36.2068 -111.751 -3467.9 39.6553 -8.83489 22.9935 -3693.27 ENERGY: 487 261.9834 760.1926 1691.4228 31.2887 -231665.5148 18858.3316 47.3696 0.0000 0.0000 -210014.9262 0.0000 -210014.9262 -210014.9262 0.0000 16213.3170 -3476.1002 601161.1795 16213.3170 -3476.1002 LINE MINIMIZER BRACKET: DX 5.25923e-06 4.38051e-06 DU -0.042993 0.0141291 DUDX -2692.26 -1323.92 -184.378 PRESSURE: 488 16177.2 -119.82 140.17 -124.124 16168.1 -38.9953 81.2136 -23.6282 16293.6 GPRESSURE: 488 -3267.28 -79.2579 36.1401 -111.677 -3467.94 39.5811 -8.85785 22.9154 -3693.75 ENERGY: 488 261.5440 759.9612 1691.4162 31.2778 -231664.1418 18857.6351 47.3672 0.0000 0.0000 -210014.9403 0.0000 -210014.9403 -210014.9403 0.0000 16212.9754 -3476.3231 601161.1795 16212.9754 -3476.3231 LINE MINIMIZER REDUCING GRADIENT FROM 361766 TO 361.766 PRESSURE: 489 16237.5 -107.892 134.952 -112.382 16249.2 -37.4898 75.3603 -21.1934 16292.6 GPRESSURE: 489 -3223.53 -70.4545 30.7882 -98.0775 -3405.29 40.1362 -24.2382 18.4532 -3728.3 ENERGY: 489 234.6307 746.4363 1692.1745 31.4541 -231906.1142 18966.3601 47.7602 0.0000 0.0000 -210187.2982 0.0000 -210187.2982 -210187.2982 0.0000 16259.7698 -3452.3723 601161.1795 16259.7698 -3452.3723 PRESSURE: 490 16299 -100.466 128.867 -105.144 16315.7 -30.6556 68.6423 -13.4299 16288.8 GPRESSURE: 490 -3178.29 -67.5876 24.6855 -90.9345 -3358.6 42.0206 -40.1521 15.6881 -3767.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 300.6195 776.1858 1695.5226 35.8848 -232136.5878 19086.4943 48.1952 0.0000 0.0000 -210193.6855 0.0000 -210193.6855 -210193.6855 0.0000 16301.1572 -3434.9126 601161.1795 16301.1572 -3434.9126 PRESSURE: 491 16362 -97.4424 122.114 -102.304 16367.4 -18.2521 61.2556 -0.0978895 16282.4 GPRESSURE: 491 -3131.94 -71.0285 17.9756 -89.9175 -3329.11 45.5136 -56.1998 14.6003 -3812.02 ENERGY: 491 461.3527 846.8937 1701.6356 45.7627 -232355.2696 19218.3091 48.6724 0.0000 0.0000 -210032.6434 0.0000 -210032.6434 -210032.6434 0.0000 16337.2576 -3424.3545 601161.1795 16337.2576 -3424.3545 LINE MINIMIZER BRACKET: DX 0.000704929 0.000704929 DU -6.38729 161.042 DUDX -126972 108565 344928 PRESSURE: 492 16270.5 -103.332 131.762 -107.923 16286.9 -34.476 71.8304 -17.6796 16290.9 GPRESSURE: 492 -3199.38 -68.1112 27.5992 -93.404 -3378.1 40.944 -32.7116 16.7632 -3748.98 ENERGY: 492 258.4727 756.8721 1693.6378 33.2472 -232031.6174 19029.6228 47.9892 0.0000 0.0000 -210211.7755 0.0000 -210211.7755 -210211.7755 0.0000 16282.7389 -3442.1540 601161.1795 16282.7389 -3442.1540 LINE MINIMIZER BRACKET: DX 0.000379615 0.000325313 DU -24.4772 18.0899 DUDX -126972 -604.525 108565 PRESSURE: 493 16273.3 -103.009 131.472 -107.609 16289.9 -34.1454 71.511 -17.305 16290.7 GPRESSURE: 493 -3197.27 -68.0022 27.3089 -93.1041 -3375.98 41.0387 -33.4579 16.6407 -3750.8 ENERGY: 493 261.7786 758.3645 1693.7991 33.4621 -232042.1478 19035.1941 48.0094 0.0000 0.0000 -210211.5399 0.0000 -210211.5399 -210211.5399 0.0000 16284.6476 -3441.3503 601161.1795 16284.6476 -3441.3503 LINE MINIMIZER BRACKET: DX 0.000379615 3.25313e-05 DU -24.4772 0.235509 DUDX -126972 -604.525 10271.2 PRESSURE: 494 16270.7 -103.306 131.728 -107.897 16287.2 -34.4416 71.7927 -17.6399 16290.9 GPRESSURE: 494 -3199.17 -68.1088 27.567 -93.3792 -3377.91 40.9576 -32.7934 16.7509 -3749.15 ENERGY: 494 258.7943 757.0171 1693.6537 33.2682 -232032.6851 19030.1765 47.9912 0.0000 0.0000 -210211.7841 0.0000 -210211.7841 -210211.7841 0.0000 16282.9275 -3442.0751 601161.1795 16282.9275 -3442.0751 LINE MINIMIZER BRACKET: DX 3.25313e-06 2.92782e-05 DU -0.00862296 0.244132 DUDX -604.525 482.583 10271.2 PRESSURE: 495 16270.7 -103.31 131.725 -107.901 16287.1 -34.4471 71.7903 -17.6468 16290.9 GPRESSURE: 495 -3199.19 -68.1085 27.5634 -93.383 -3377.91 40.9523 -32.7954 16.749 -3749.13 ENERGY: 495 258.7620 757.0025 1693.6521 33.2661 -232032.5441 19030.1198 47.9910 0.0000 0.0000 -210211.7505 0.0000 -210211.7505 -210211.7505 0.0000 16282.9142 -3442.0774 601161.1795 16282.9142 -3442.0774 LINE MINIMIZER BRACKET: DX 3.25313e-07 2.92782e-05 DU -0.0336079 0.244132 DUDX 373.629 482.583 10271.2 PRESSURE: 496 16270.7 -103.306 131.728 -107.898 16287.2 -34.4413 71.7927 -17.6401 16290.9 GPRESSURE: 496 -3199.17 -68.1088 27.5669 -93.3793 -3377.91 40.9579 -32.7934 16.7507 -3749.15 ENERGY: 496 258.7943 757.0171 1693.6537 33.2682 -232032.6851 19030.1765 47.9912 0.0000 0.0000 -210211.7841 0.0000 -210211.7841 -210211.7841 0.0000 16282.9272 -3442.0753 601161.1795 16282.9272 -3442.0753 LINE MINIMIZER REDUCING GRADIENT FROM 306609 TO 306.609 PRESSURE: 497 16307.6 -110.472 133.238 -115.162 16309.4 -38.6523 72.7676 -21.2382 16365 GPRESSURE: 497 -3172.72 -74.3124 33.5972 -102.687 -3373.48 32.0993 -34.567 13.97 -3685.8 ENERGY: 497 233.4631 754.4705 1692.2009 30.0686 -232199.3600 19101.1668 48.2962 0.0000 0.0000 -210339.6939 0.0000 -210339.6939 -210339.6939 0.0000 16327.3113 -3410.6697 601161.1795 16327.3113 -3410.6697 PRESSURE: 498 16345.4 -114.338 132.391 -119.124 16323.7 -34.9859 71.3885 -16.9576 16435 GPRESSURE: 498 -3145.64 -79.0311 36.2737 -110.241 -3378.13 28.1473 -40.0064 15.9395 -3629.97 ENERGY: 498 264.3850 769.3900 1692.8386 31.7825 -232360.3794 19176.9951 48.6187 0.0000 0.0000 -210376.3695 0.0000 -210376.3695 -210376.3695 0.0000 16368.0092 -3384.5813 601161.1795 16368.0092 -3384.5813 PRESSURE: 499 16384.1 -115.063 128.992 -119.948 16330.2 -23.3324 67.4566 -4.68786 16501.1 GPRESSURE: 499 -3118.39 -82.0351 34.5542 -115.625 -3389.77 29.6434 -49.9104 22.9945 -3582.89 ENERGY: 499 352.0044 801.0890 1695.5480 38.5496 -232515.7094 19257.8657 48.9588 0.0000 0.0000 -210321.6939 0.0000 -210321.6939 -210321.6939 0.0000 16405.1248 -3363.6798 601161.1795 16405.1248 -3363.6798 LINE MINIMIZER BRACKET: DX 0.000564706 0.000564706 DU -36.6756 54.6756 DUDX -147335 13931.3 172472 PRESSURE: 500 16341.5 -114.118 132.586 -118.895 16322.6 -35.748 71.6364 -17.7812 16428.2 GPRESSURE: 500 -3153.82 -78.7423 33.6361 -111.132 -3371.68 26.606 -41.8954 14.4889 -3637.07 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00335459 s/step 0.0194132 days/ns 216.043 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 258.6638 767.0281 1692.6742 31.3751 -232344.5061 19169.2020 48.5857 0.0000 0.0000 -210376.9772 0.0000 -210376.9772 -210376.9772 0.0000 16364.1209 -3387.5229 601161.1795 16364.1209 -3387.5229 LINE MINIMIZER BRACKET: DX 0.000508235 5.64706e-05 DU -37.2833 0.607742 DUDX -147335 -2535.65 13931.3 PRESSURE: 501 16341.9 -114.137 132.575 -118.915 16322.7 -35.6732 71.6225 -17.6975 16428.9 GPRESSURE: 501 -3153.56 -78.7761 33.6555 -111.196 -3371.78 26.5948 -41.9544 14.5372 -3636.56 ENERGY: 501 259.2025 767.2453 1692.6888 31.4124 -232346.1656 19169.9714 48.5890 0.0000 0.0000 -210377.0562 0.0000 -210377.0562 -210377.0562 0.0000 16364.4963 -3387.3009 601161.1795 16364.4963 -3387.3009 LINE MINIMIZER BRACKET: DX 5.64706e-06 5.08235e-05 DU -0.0790251 0.686767 DUDX -2535.65 -924.815 13931.3 PRESSURE: 502 16342.3 -114.169 132.557 -118.95 16322.8 -35.6187 71.5979 -17.6385 16429.5 GPRESSURE: 502 -3153.31 -78.822 33.664 -111.267 -3371.83 26.5695 -42.024 14.5637 -3636.08 ENERGY: 502 259.6921 767.4423 1692.7022 31.4464 -232347.5250 19170.6737 48.5920 0.0000 0.0000 -210376.9764 0.0000 -210376.9764 -210376.9764 0.0000 16364.8617 -3387.0729 601161.1795 16364.8617 -3387.0729 LINE MINIMIZER BRACKET: DX 5.64706e-06 5.08235e-06 DU -0.0790251 0.0798483 DUDX -2535.65 -924.815 524.52 PRESSURE: 503 16342 -114.144 132.578 -118.922 16322.7 -35.6689 71.6233 -17.6935 16428.9 GPRESSURE: 503 -3153.52 -78.7826 33.6585 -111.208 -3371.79 26.5901 -41.9584 14.5394 -3636.51 ENERGY: 503 259.2512 767.2649 1692.6902 31.4158 -232346.2752 19170.0423 48.5893 0.0000 0.0000 -210377.0215 0.0000 -210377.0215 -210377.0215 0.0000 16364.5383 -3387.2726 601161.1795 16364.5383 -3387.2726 LINE MINIMIZER BRACKET: DX 5.64706e-06 5.08235e-07 DU -0.0790251 0.0347017 DUDX -2535.65 -924.815 -779.891 PRESSURE: 504 16341.9 -114.137 132.575 -118.915 16322.7 -35.6735 71.6225 -17.6979 16428.9 GPRESSURE: 504 -3153.56 -78.7761 33.6556 -111.196 -3371.78 26.5945 -41.9544 14.5369 -3636.56 ENERGY: 504 259.2024 767.2453 1692.6888 31.4124 -232346.1656 19169.9714 48.5890 0.0000 0.0000 -210377.0563 0.0000 -210377.0563 -210377.0563 0.0000 16364.4966 -3387.3006 601161.1795 16364.4966 -3387.3006 LINE MINIMIZER REDUCING GRADIENT FROM 362104 TO 362.104 PRESSURE: 505 16397.9 -111.47 134.014 -116.389 16390.4 -39.1001 72.2836 -20.352 16464.4 GPRESSURE: 505 -3117.21 -78.1399 41.1905 -106.096 -3320.09 35.6234 -45.7246 9.56452 -3623.67 ENERGY: 505 220.2430 757.4719 1693.1420 30.6294 -232563.7321 19263.4807 49.0154 0.0000 0.0000 -210549.7497 0.0000 -210549.7497 -210549.7497 0.0000 16417.5497 -3353.6578 601161.1795 16417.5497 -3353.6578 PRESSURE: 506 16455.3 -110.844 133.34 -115.906 16456.7 -39.2818 70.8368 -19.7578 16492 GPRESSURE: 506 -3079.88 -79.3811 46.0177 -103.052 -3268.31 44.3322 -52.8001 4.68497 -3621.98 ENERGY: 506 242.9248 772.8074 1695.3868 32.3057 -232771.2212 19365.6896 49.4749 0.0000 0.0000 -210612.6320 0.0000 -210612.6320 -210612.6320 0.0000 16467.9889 -3323.3885 601161.1795 16467.9889 -3323.3885 PRESSURE: 507 16514.4 -112.186 130.658 -117.39 16521.9 -36.2615 67.3784 -15.9632 16512.2 GPRESSURE: 507 -3041.36 -82.733 48.205 -102.386 -3216.9 52.3786 -63.2633 -0.540695 -3629.88 ENERGY: 507 325.6703 813.6286 1699.5136 36.5156 -232968.3435 19477.1767 49.9676 0.0000 0.0000 -210565.8710 0.0000 -210565.8710 -210565.8710 0.0000 16516.1785 -3296.0479 601161.1795 16516.1785 -3296.0479 LINE MINIMIZER BRACKET: DX 0.000629125 0.000629125 DU -62.8823 46.761 DUDX -187834 -13695.1 159611 PRESSURE: 508 16461.1 -110.882 133.15 -115.959 16463.2 -39.1296 70.5685 -19.5286 16494.4 GPRESSURE: 508 -3076.06 -79.6114 46.3434 -102.864 -3263.15 45.129 -53.6836 4.21954 -3622.3 ENERGY: 508 248.4927 775.6924 1695.6941 32.5914 -232791.3907 19376.4140 49.5227 0.0000 0.0000 -210612.9835 0.0000 -210612.9835 -210612.9835 0.0000 16472.9115 -3320.5028 601161.1795 16472.9115 -3320.5028 LINE MINIMIZER BRACKET: DX 6.29125e-05 0.000566213 DU -0.351499 47.1125 DUDX -13695.1 3494.23 159611 PRESSURE: 509 16460 -110.872 133.183 -115.945 16462 -39.1635 70.6169 -19.5764 16493.9 GPRESSURE: 509 -3076.81 -79.5685 46.2811 -102.896 -3264.14 44.9678 -53.5088 4.3151 -3622.22 ENERGY: 509 247.3691 775.1096 1695.6301 32.5311 -232787.5397 19374.3447 49.5134 0.0000 0.0000 -210613.0416 0.0000 -210613.0416 -210613.0416 0.0000 16471.9608 -3321.0577 601161.1795 16471.9608 -3321.0577 LINE MINIMIZER BRACKET: DX 5.08091e-05 1.21034e-05 DU -0.409653 0.0581535 DUDX -13695.1 149.727 3494.23 LINE MINIMIZER REDUCING GRADIENT FROM 314194 TO 314.194 PRESSURE: 510 16512.2 -120.116 137.732 -125.407 16493.7 -39.5998 74.3255 -19.2039 16530.3 GPRESSURE: 510 -3044.48 -96.6158 50.7845 -120.654 -3255.23 43.5526 -50.8459 7.85426 -3608.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 228.6579 752.5350 1694.6374 29.9364 -233025.0687 19481.4307 49.9961 0.0000 0.0000 -210787.8752 0.0000 -210787.8752 -210787.8752 0.0000 16512.0696 -3302.7796 601161.1795 16512.0696 -3302.7796 PRESSURE: 511 16564.8 -135.286 148.685 -140.794 16520.3 -33.0335 84.4359 -11.8291 16556.5 GPRESSURE: 511 -3010.96 -119.278 59.1919 -143.785 -3251.69 46.793 -44.1574 15.7611 -3608.91 ENERGY: 511 291.7556 764.9978 1698.7437 37.5657 -233249.5789 19599.6421 50.5195 0.0000 0.0000 -210806.3546 0.0000 -210806.3546 -210806.3546 0.0000 16547.1905 -3290.5207 601161.1795 16547.1905 -3290.5207 PRESSURE: 512 16618.7 -156.212 166.133 -161.938 16541.9 -19.3873 101.045 2.62586 16572.2 GPRESSURE: 512 -2975.01 -146.739 72.7433 -171.536 -3252.43 55.7098 -32.5146 28.702 -3624.96 ENERGY: 512 440.6898 809.0939 1707.6000 55.3293 -233460.7593 19729.7894 51.0837 0.0000 0.0000 -210667.1731 0.0000 -210667.1731 -210667.1731 0.0000 16577.6080 -3284.1321 601161.1795 16577.6080 -3284.1321 LINE MINIMIZER BRACKET: DX 0.000802887 0.000802887 DU -18.4794 139.181 DUDX -120901 74339.1 268204 PRESSURE: 513 16544.6 -128.799 143.721 -134.225 16510.8 -36.4241 79.7957 -15.5287 16547.7 GPRESSURE: 513 -3023.98 -109.989 55.4908 -134.339 -3252.43 44.9534 -47.2204 12.1899 -3607.02 ENERGY: 513 257.6685 756.2374 1696.5931 33.4484 -233165.4302 19553.1402 50.3148 0.0000 0.0000 -210818.0279 0.0000 -210818.0279 -210818.0279 0.0000 16534.3626 -3294.4750 601161.1795 16534.3626 -3294.4750 LINE MINIMIZER BRACKET: DX 0.000496351 0.000306536 DU -30.1527 11.6733 DUDX -120901 -668.858 74339.1 PRESSURE: 514 16546.6 -129.417 144.184 -134.85 16511.8 -36.1286 80.2253 -15.2027 16548.7 GPRESSURE: 514 -3022.68 -110.893 55.8466 -135.256 -3252.32 45.1109 -46.9347 12.5222 -3607.08 ENERGY: 514 260.5101 756.8848 1696.7755 33.7924 -233173.8971 19557.7149 50.3350 0.0000 0.0000 -210817.8844 0.0000 -210817.8844 -210817.8844 0.0000 16535.6867 -3294.0287 601161.1795 16535.6867 -3294.0287 LINE MINIMIZER BRACKET: DX 0.000496351 3.06536e-05 DU -30.1527 0.143496 DUDX -120901 -668.858 6795.48 PRESSURE: 515 16544.8 -128.86 143.77 -134.287 16510.9 -36.3984 79.8402 -15.4999 16547.8 GPRESSURE: 515 -3023.84 -110.08 55.5287 -134.429 -3252.42 44.9647 -47.1926 12.2221 -3607 ENERGY: 515 257.9470 756.2999 1696.6110 33.4821 -233166.2511 19553.6013 50.3168 0.0000 0.0000 -210817.9929 0.0000 -210817.9929 -210817.9929 0.0000 16534.5046 -3294.4210 601161.1795 16534.5046 -3294.4210 LINE MINIMIZER BRACKET: DX 0.000496351 3.06536e-06 DU -30.1527 0.0349925 DUDX -120901 -668.858 77.1665 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 392819 TO 392.819 PRESSURE: 516 16546.3 -110.307 138.399 -115.696 16544.2 -29.7071 74.4039 -8.80369 16590 GPRESSURE: 516 -3024.9 -84.5852 55.9263 -106.631 -3217.97 56.1479 -52.3466 15.7867 -3557.4 ENERGY: 516 221.6462 735.2882 1694.2297 28.4288 -233178.5373 19543.7814 50.2951 0.0000 0.0000 -210904.8679 0.0000 -210904.8679 -210904.8679 0.0000 16560.1732 -3266.7593 601161.1795 16560.1732 -3266.7593 PRESSURE: 517 16544 -96.6638 137.988 -102.015 16560.3 -9.86477 73.9258 11.0426 16619.2 GPRESSURE: 517 -3030.97 -64.6251 58.6493 -84.3269 -3202.19 76.903 -54.6907 28.7821 -3526.31 ENERGY: 517 302.8712 735.0585 1693.9981 28.7765 -233190.5777 19534.5384 50.2961 0.0000 0.0000 -210845.0389 0.0000 -210845.0389 -210845.0389 0.0000 16574.4946 -3253.1565 601161.1795 16574.4946 -3253.1565 LINE MINIMIZER BRACKET: DX 0.000410599 0.000410599 DU -86.875 59.8291 DUDX -392819 -32504.4 319945 PRESSURE: 518 16546.3 -108.716 138.13 -114.1 16546.6 -28.3109 74.1268 -7.4067 16593.5 GPRESSURE: 518 -3025.28 -82.3238 56.0817 -104.145 -3215.56 57.7935 -52.7088 16.6761 -3553.49 ENERGY: 518 224.5587 734.2861 1694.1123 28.2289 -233179.7525 19542.8234 50.2942 0.0000 0.0000 -210905.4490 0.0000 -210905.4490 -210905.4490 0.0000 16562.1095 -3264.7765 601161.1795 16562.1095 -3264.7765 LINE MINIMIZER BRACKET: DX 4.10599e-05 0.000369539 DU -0.581031 60.4101 DUDX -32504.4 3014.57 319945 PRESSURE: 519 16546.3 -108.87 138.158 -114.256 16546.4 -28.4544 74.1548 -7.54995 16593.1 GPRESSURE: 519 -3025.24 -82.5495 56.0672 -104.386 -3215.79 57.6257 -52.6705 16.588 -3553.87 ENERGY: 519 224.2142 734.3773 1694.1233 28.2466 -233179.6293 19542.9188 50.2943 0.0000 0.0000 -210905.4549 0.0000 -210905.4549 -210905.4549 0.0000 16561.9210 -3264.9672 601161.1795 16561.9210 -3264.9672 LINE MINIMIZER BRACKET: DX 3.69539e-05 4.10599e-06 DU -0.586957 0.00592579 DUDX -32504.4 -542.957 3014.57 PRESSURE: 520 16546.3 -108.854 138.152 -114.239 16546.4 -28.4377 74.1512 -7.53324 16593.2 GPRESSURE: 520 -3032.9 -84.5603 53.3041 -107.26 -3211.93 61.3892 -50.8384 19.9136 -3550.99 TIMING: 520 CPU: 1.9615, 0.00327322/step Wall: 1.9615, 0.00327322/step, 0.00134566 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 224.2606 734.3647 1694.1218 28.2441 -233179.6506 19542.9089 50.2942 0.0000 0.0000 -210905.4563 0.0000 -210905.4563 -210905.4563 0.0000 16561.9472 -3265.2727 601161.1795 16561.9472 -3265.2727 LINE MINIMIZER BRACKET: DX 5.61225e-07 3.54476e-06 DU -0.00143462 0.00736041 DUDX -542.957 -56.9697 3014.57 LINE MINIMIZER REDUCING GRADIENT FROM 126758 TO 126.758 PRESSURE: 521 16532.3 -109.897 138.641 -115.213 16506.4 -29.3263 74.5823 -8.4329 16582.3 GPRESSURE: 521 -3049.19 -77.6594 56.5627 -104.465 -3261.2 48.208 -43.1802 23.9962 -3554.01 ENERGY: 521 220.3321 712.1704 1693.8004 29.0345 -233214.9441 19520.2424 50.2481 0.0000 0.0000 -210989.1162 0.0000 -210989.1162 -210989.1162 0.0000 16540.3258 -3288.1304 601161.1795 16540.3258 -3288.1304 PRESSURE: 522 16516.7 -110.429 137.365 -115.678 16456.3 -29.2886 73.252 -8.40412 16568.6 GPRESSURE: 522 -3068.07 -71.2546 56.6492 -102.486 -3321.97 32.5164 -38.4497 25.6235 -3563.28 ENERGY: 522 255.6923 720.4798 1696.7510 37.5831 -233248.6824 19500.4250 50.2231 0.0000 0.0000 -210987.5281 0.0000 -210987.5281 -210987.5281 0.0000 16513.8712 -3317.7721 601161.1795 16513.8712 -3317.7721 LINE MINIMIZER BRACKET: DX 0.000999232 0.000999232 DU -83.6598 1.58803 DUDX -126758 -40881.5 44468.5 PRESSURE: 523 16525 -110.198 138.255 -115.482 16483.6 -29.4264 74.17 -8.5367 16576.1 GPRESSURE: 523 -3057.93 -74.4828 57.0254 -103.382 -3289.05 40.9453 -40.5153 25.0514 -3557.61 ENERGY: 523 232.4311 712.3614 1694.8328 32.2210 -233231.3334 19510.3580 50.2334 0.0000 0.0000 -210998.8957 0.0000 -210998.8957 -210998.8957 0.0000 16528.2090 -3301.5321 601161.1795 16528.2090 -3301.5321 LINE MINIMIZER BRACKET: DX 0.00048092 0.000518312 DU -9.77953 11.3676 DUDX -40881.5 278.471 44468.5 PRESSURE: 524 16525.7 -110.171 138.314 -115.459 16485.9 -29.4262 74.2313 -8.53728 16576.7 GPRESSURE: 524 -3057.05 -74.7945 57.013 -103.479 -3286.18 41.7011 -40.7473 24.9704 -3557.18 ENERGY: 524 230.8114 712.0245 1694.6966 31.8234 -233229.7654 19511.3122 50.2347 0.0000 0.0000 -210998.8626 0.0000 -210998.8626 -210998.8626 0.0000 16529.4568 -3300.1354 601161.1795 16529.4568 -3300.1354 LINE MINIMIZER BRACKET: DX 4.8092e-05 0.000518312 DU -0.0331073 11.3676 DUDX -3834.67 278.471 44468.5 PRESSURE: 525 16525.1 -110.194 138.263 -115.478 16483.9 -29.4305 74.1758 -8.54017 16576.2 GPRESSURE: 525 -3057.8 -74.5283 57.0217 -103.395 -3288.65 41.0547 -40.5511 25.0365 -3557.54 ENERGY: 525 232.1922 712.3085 1694.8128 32.1627 -233231.1154 19510.4938 50.2336 0.0000 0.0000 -210998.9119 0.0000 -210998.9119 -210998.9119 0.0000 16528.3878 -3301.3313 601161.1795 16528.3878 -3301.3313 LINE MINIMIZER BRACKET: DX 4.11666e-05 6.92544e-06 DU -0.049296 0.0161887 DUDX -3834.67 -313.78 278.471 PRESSURE: 526 16525.1 -110.197 138.261 -115.481 16483.9 -29.4322 74.1741 -8.54207 16576.2 GPRESSURE: 526 -3057.82 -74.5268 57.0194 -103.396 -3288.69 41.0406 -40.5504 25.0352 -3557.55 ENERGY: 526 232.2160 712.3137 1694.8148 32.1685 -233231.1469 19510.4780 50.2336 0.0000 0.0000 -210998.9224 0.0000 -210998.9224 -210998.9224 0.0000 16528.3658 -3301.3551 601161.1795 16528.3658 -3301.3551 LINE MINIMIZER BRACKET: DX 6.92544e-07 6.2329e-06 DU -0.0104681 0.0266569 DUDX -313.78 -254.501 278.471 PRESSURE: 527 16525.1 -110.199 138.257 -115.483 16483.8 -29.4312 74.1705 -8.54212 16576.1 GPRESSURE: 527 -3057.83 -74.5245 57.0168 -103.398 -3288.73 41.0328 -40.5511 25.0371 -3557.56 ENERGY: 527 232.2374 712.3184 1694.8166 32.1737 -233231.1631 19510.4679 50.2336 0.0000 0.0000 -210998.9154 0.0000 -210998.9154 -210998.9154 0.0000 16528.3515 -3301.3714 601161.1795 16528.3515 -3301.3714 LINE MINIMIZER BRACKET: DX 6.92544e-07 6.2329e-07 DU -0.0104681 0.00696398 DUDX -313.78 -254.501 -201.183 PRESSURE: 528 16525.1 -110.197 138.261 -115.48 16483.9 -29.4321 74.1741 -8.54202 16576.2 GPRESSURE: 528 -3057.82 -74.5269 57.0197 -103.396 -3288.69 41.0407 -40.5503 25.0352 -3557.55 ENERGY: 528 232.2160 712.3137 1694.8148 32.1685 -233231.1470 19510.4780 50.2336 0.0000 0.0000 -210998.9225 0.0000 -210998.9225 -210998.9225 0.0000 16528.3658 -3301.3551 601161.1795 16528.3658 -3301.3551 LINE MINIMIZER REDUCING GRADIENT FROM 172713 TO 172.713 PRESSURE: 529 16502.6 -109.854 138.968 -114.987 16486 -22.2844 74.6748 -1.38018 16516.4 GPRESSURE: 529 -3082.24 -73.9122 50.8798 -100.884 -3283.1 50.0028 -38.714 27.9075 -3629.39 ENERGY: 529 229.9791 706.9482 1693.2788 30.0197 -233286.7980 19480.9899 50.1705 0.0000 0.0000 -211095.4118 0.0000 -211095.4118 -211095.4118 0.0000 16501.6668 -3331.5778 601161.1795 16501.6668 -3331.5778 PRESSURE: 530 16481 -108.795 138.453 -113.781 16480.8 -13.8325 73.9525 7.08428 16453.1 GPRESSURE: 530 -3106.23 -72.7068 42.0605 -97.6244 -3284.54 57.9635 -39.3314 29.9692 -3707.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 271.7646 740.5888 1694.3126 33.2599 -233337.7681 19458.0717 50.1289 0.0000 0.0000 -211089.6416 0.0000 -211089.6416 -211089.6416 0.0000 16471.6615 -3366.1148 601161.1795 16471.6615 -3366.1148 LINE MINIMIZER BRACKET: DX 0.000850858 0.000850858 DU -96.4893 5.77019 DUDX -172713 -53859.4 67302 PRESSURE: 531 16492.9 -109.482 138.881 -114.55 16484.6 -18.7011 74.4971 2.20752 16488.7 GPRESSURE: 531 -3092.92 -73.4523 47.2863 -99.5444 -3282.82 53.6777 -38.6921 28.9465 -3663.32 ENERGY: 531 243.0664 717.1063 1693.3983 30.6808 -233309.9630 19470.0022 50.1493 0.0000 0.0000 -211105.5597 0.0000 -211105.5597 -211105.5597 0.0000 16488.7525 -3346.3569 601161.1795 16488.7525 -3346.3569 LINE MINIMIZER BRACKET: DX 0.000377852 0.000473006 DU -10.1479 15.9181 DUDX -53859.4 -400.59 67302 PRESSURE: 532 16491.7 -109.43 138.856 -114.489 16484.3 -18.2398 74.4584 2.67076 16485.2 GPRESSURE: 532 -3094.27 -73.3944 46.8024 -99.3656 -3282.9 54.1176 -38.7213 29.0585 -3667.66 ENERGY: 532 245.3193 718.9165 1693.4502 30.8460 -233312.8442 19468.7165 50.1470 0.0000 0.0000 -211105.4488 0.0000 -211105.4488 -211105.4488 0.0000 16487.0832 -3348.2750 601161.1795 16487.0832 -3348.2750 LINE MINIMIZER BRACKET: DX 0.000377852 4.73006e-05 DU -10.1479 0.110963 DUDX -53859.4 -400.59 6334.28 PRESSURE: 533 16492.8 -109.47 138.887 -114.538 16484.6 -18.656 74.499 2.25258 16488.4 GPRESSURE: 533 -3093.07 -73.4414 47.2451 -99.5184 -3282.83 53.7225 -38.6825 28.9576 -3663.77 ENERGY: 533 243.2855 717.2818 1693.4031 30.6964 -233310.2827 19469.8691 50.1491 0.0000 0.0000 -211105.5976 0.0000 -211105.5976 -211105.5976 0.0000 16488.5776 -3346.5560 601161.1795 16488.5776 -3346.5560 LINE MINIMIZER BRACKET: DX 4.73006e-06 4.25705e-05 DU -0.0378709 0.148834 DUDX -400.59 272.301 6334.28 PRESSURE: 534 16492.8 -109.47 138.885 -114.537 16484.6 -18.6604 74.4977 2.24947 16488.4 GPRESSURE: 534 -3093.04 -73.4408 47.2493 -99.5189 -3282.83 53.7175 -38.684 28.9589 -3663.72 ENERGY: 534 243.2635 717.2642 1693.4026 30.6949 -233310.2314 19469.8848 50.1491 0.0000 0.0000 -211105.5723 0.0000 -211105.5723 -211105.5723 0.0000 16488.5995 -3346.5315 601161.1795 16488.5995 -3346.5315 LINE MINIMIZER BRACKET: DX 4.73006e-07 4.25705e-05 DU -0.0253149 0.148834 DUDX 204.867 272.301 6334.28 PRESSURE: 535 16492.8 -109.47 138.887 -114.538 16484.6 -18.6559 74.499 2.25269 16488.4 GPRESSURE: 535 -3093.07 -73.4415 47.2451 -99.5183 -3282.83 53.7225 -38.6825 28.9577 -3663.77 ENERGY: 535 243.2855 717.2818 1693.4031 30.6964 -233310.2827 19469.8691 50.1491 0.0000 0.0000 -211105.5976 0.0000 -211105.5976 -211105.5976 0.0000 16488.5777 -3346.5559 601161.1795 16488.5777 -3346.5559 LINE MINIMIZER REDUCING GRADIENT FROM 206778 TO 206.778 PRESSURE: 536 16471.8 -116.812 144.284 -121.67 16458.2 -25.7186 79.4948 -4.79792 16525.1 GPRESSURE: 536 -3122.9 -83.6031 44.1256 -106.762 -3315.37 43.4492 -29.4633 24.9498 -3619.08 ENERGY: 536 227.0182 718.2166 1692.8975 31.8849 -233367.6422 19445.6181 50.0935 0.0000 0.0000 -211201.9134 0.0000 -211201.9134 -211201.9134 0.0000 16485.0269 -3352.4502 601161.1795 16485.0269 -3352.4502 PRESSURE: 537 16449.4 -127.222 150.274 -131.872 16429.4 -30.1592 85.0826 -9.22687 16562.6 GPRESSURE: 537 -3153.5 -96.8068 41.2181 -117.603 -3350 33.4503 -20.8363 21.5702 -3575 ENERGY: 537 248.7848 737.8092 1694.8443 38.0497 -233419.8300 19428.6995 50.0605 0.0000 0.0000 -211221.5820 0.0000 -211221.5820 -211221.5820 0.0000 16480.4721 -3359.5001 601161.1795 16480.4721 -3359.5001 PRESSURE: 538 16425.9 -140.611 156.809 -145.055 16398.5 -32.2652 91.2147 -11.3234 16600.9 GPRESSURE: 538 -3184.82 -112.818 38.5892 -132.201 -3386.31 22.186 -12.5333 18.8611 -3531.27 ENERGY: 538 309.0226 776.3002 1698.9234 48.2954 -233466.8203 19419.5122 50.0501 0.0000 0.0000 -211164.7164 0.0000 -211164.7164 -211164.7164 0.0000 16475.1116 -3367.4650 601161.1795 16475.1116 -3367.4650 LINE MINIMIZER BRACKET: DX 0.000651558 0.000651558 DU -19.6686 56.8655 DUDX -88522.3 29596.3 147569 PRESSURE: 539 16455 -124.351 148.731 -129.053 16436.8 -29.3493 83.64 -8.42045 16553.3 GPRESSURE: 539 -3145.87 -93.2644 41.9441 -114.585 -3341.26 35.9671 -22.9381 22.3354 -3585.85 ENERGY: 539 239.8151 731.0876 1694.1372 36.0908 -233407.3835 19432.1805 50.0666 0.0000 0.0000 -211224.0058 0.0000 -211224.0058 -211224.0058 0.0000 16481.6892 -3357.6583 601161.1795 16481.6892 -3357.6583 LINE MINIMIZER BRACKET: DX 0.000490278 0.00016128 DU -22.0924 2.42379 DUDX -88522.3 162.465 29596.3 LINE MINIMIZER REDUCING GRADIENT FROM 199958 TO 199.958 PRESSURE: 540 16447.4 -120.516 152.765 -125.003 16431.3 -19.3125 87.2176 1.51936 16508.5 GPRESSURE: 540 -3159.7 -80.0677 47.4972 -107.313 -3354.86 47.7301 -14.1839 33.1697 -3646.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 223.1354 725.9431 1692.5790 31.4507 -233468.7319 19417.1832 50.0098 0.0000 0.0000 -211328.4306 0.0000 -211328.4306 -211328.4306 0.0000 16462.3829 -3387.0664 601161.1795 16462.3829 -3387.0664 PRESSURE: 541 16440.5 -117.851 158.231 -122.122 16426 -7.63453 92.2282 13.0993 16461.2 GPRESSURE: 541 -3172.36 -71.18 53.714 -102.979 -3366.8 60.0466 -5.9552 46.3022 -3712.7 ENERGY: 541 237.7276 743.3773 1693.7081 32.3492 -233523.7346 19410.4423 49.9731 0.0000 0.0000 -211356.1571 0.0000 -211356.1571 -211356.1571 0.0000 16442.5647 -3417.2873 601161.1795 16442.5647 -3417.2873 PRESSURE: 542 16434.4 -116.466 165.023 -120.521 16421.4 5.44582 98.5621 26.0834 16411.5 GPRESSURE: 542 -3183.33 -64.4217 60.1059 -100.368 -3376.76 72.1835 1.98627 58.9454 -3782.84 ENERGY: 542 283.4122 783.9559 1697.3786 37.7910 -233572.2430 19412.2795 49.9564 0.0000 0.0000 -211307.4694 0.0000 -211307.4694 -211307.4694 0.0000 16422.4530 -3447.6411 601161.1795 16422.4530 -3447.6411 LINE MINIMIZER BRACKET: DX 0.000715169 0.000715169 DU -27.7265 48.6877 DUDX -92099.9 15275.2 122084 PRESSURE: 543 16441.4 -118.146 157.36 -122.449 16426.8 -9.40809 91.422 11.3405 16468 GPRESSURE: 543 -3170.68 -72.3324 52.8088 -103.476 -3365.25 58.3414 -7.10405 44.4702 -3703.05 ENERGY: 543 233.7802 739.3014 1693.3887 31.9190 -233516.3111 19410.8705 49.9771 0.0000 0.0000 -211357.0742 0.0000 -211357.0742 -211357.0742 0.0000 16445.3933 -3412.9909 601161.1795 16445.3933 -3412.9909 LINE MINIMIZER BRACKET: DX 0.0006141 0.000101068 DU -28.6436 0.917092 DUDX -92099.9 -88.4193 15275.2 LINE MINIMIZER REDUCING GRADIENT FROM 174962 TO 174.962 PRESSURE: 544 16432.1 -110.164 158.744 -114.166 16433.8 -18.1178 92.0914 2.47557 16554.9 GPRESSURE: 544 -3187.99 -60.5636 52.3874 -92.4353 -3370.07 42.9742 -6.13078 27.5206 -3627.94 ENERGY: 544 231.2492 733.9843 1692.8216 30.8352 -233588.8317 19394.3070 49.9074 0.0000 0.0000 -211455.7269 0.0000 -211455.7269 -211455.7269 0.0000 16473.6110 -3395.3340 601161.1795 16473.6110 -3395.3340 PRESSURE: 545 16421.9 -103.695 157.128 -107.404 16436.5 -24.2047 89.7623 -3.76488 16635.8 GPRESSURE: 545 -3206.7 -51.908 48.2678 -83.8585 -3380.48 27.6941 -9.6158 9.83638 -3560.2 ENERGY: 545 292.1340 771.1126 1695.6915 35.3512 -233653.0807 19387.5645 49.8831 0.0000 0.0000 -211421.3437 0.0000 -211421.3437 -211421.3437 0.0000 16498.0484 -3382.4604 601161.1795 16498.0484 -3382.4604 LINE MINIMIZER BRACKET: DX 0.000944389 0.000944389 DU -98.6527 34.3832 DUDX -174962 -34378.5 103169 PRESSURE: 546 16429.7 -108.451 158.616 -112.383 16434.8 -19.8493 91.7891 0.704909 16575.1 GPRESSURE: 546 -3192.39 -58.1535 51.688 -90.1185 -3372.07 39.2261 -6.56689 23.3106 -3610.89 ENERGY: 546 240.2625 739.0616 1693.1816 31.3360 -233605.1937 19391.7533 49.8973 0.0000 0.0000 -211459.7014 0.0000 -211459.7014 -211459.7014 0.0000 16479.8798 -3391.7805 601161.1795 16479.8798 -3391.7805 LINE MINIMIZER BRACKET: DX 0.000229329 0.000715061 DU -3.97443 38.3577 DUDX -34378.5 -806.402 103169 PRESSURE: 547 16429 -107.946 158.542 -111.854 16435.1 -20.3519 91.6618 0.192969 16581.3 GPRESSURE: 547 -3193.77 -57.4465 51.428 -89.4346 -3372.74 38.0674 -6.75594 21.9881 -3605.62 ENERGY: 547 243.8348 741.1811 1693.3356 31.5612 -233610.1215 19391.0872 49.8947 0.0000 0.0000 -211459.2270 0.0000 -211459.2270 -211459.2270 0.0000 16481.8095 -3390.7100 601161.1795 16481.8095 -3390.7100 LINE MINIMIZER BRACKET: DX 0.000229329 7.15061e-05 DU -3.97443 0.474337 DUDX -34378.5 -806.402 9660.25 PRESSURE: 548 16429.7 -108.406 158.594 -112.336 16434.9 -19.9006 91.7634 0.651718 16575.7 GPRESSURE: 548 -3192.52 -58.0865 51.6446 -90.0579 -3372.12 39.1101 -6.59568 23.1777 -3610.35 ENERGY: 548 240.6035 739.2621 1693.1960 31.3570 -233605.6707 19391.6912 49.8970 0.0000 0.0000 -211459.6640 0.0000 -211459.6640 -211459.6640 0.0000 16480.0805 -3391.6653 601161.1795 16480.0805 -3391.6653 LINE MINIMIZER BRACKET: DX 0.000229329 7.15061e-06 DU -3.97443 0.037391 DUDX -34378.5 -806.402 240.485 PRESSURE: 549 16429.7 -108.442 158.61 -112.373 16434.9 -19.8477 91.7837 0.706077 16575.1 GPRESSURE: 549 -3192.4 -58.1406 51.6781 -90.1081 -3372.06 39.2186 -6.57272 23.3047 -3610.83 ENERGY: 549 240.2964 739.0810 1693.1830 31.3381 -233605.2124 19391.7523 49.8973 0.0000 0.0000 -211459.6643 0.0000 -211459.6643 -211459.6643 0.0000 16479.9085 -3391.7604 601161.1795 16479.9085 -3391.7604 LINE MINIMIZER BRACKET: DX 0.000229329 7.15061e-07 DU -3.97443 0.0370963 DUDX -34378.5 -806.402 -702.08 PRESSURE: 550 16429.7 -108.451 158.616 -112.383 16434.8 -19.8497 91.789 0.704698 16575.1 GPRESSURE: 550 -3192.39 -58.1537 51.6878 -90.1187 -3372.07 39.2257 -6.56689 23.3107 -3610.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 240.2625 739.0610 1693.1816 31.3360 -233605.1930 19391.7532 49.8973 0.0000 0.0000 -211459.7014 0.0000 -211459.7014 -211459.7014 0.0000 16479.8799 -3391.7803 601161.1795 16479.8799 -3391.7803 LINE MINIMIZER REDUCING GRADIENT FROM 191569 TO 191.569 PRESSURE: 551 16422.5 -99.8602 157.868 -103.481 16442.2 -16.0138 90.3297 4.44801 16520.9 GPRESSURE: 551 -3211.09 -54.3878 45.9081 -78.0707 -3375.32 42.0504 -10.1327 24.382 -3691.52 ENERGY: 551 222.6642 738.9399 1693.7354 30.1624 -233676.0862 19377.6422 49.8172 0.0000 0.0000 -211563.1250 0.0000 -211563.1250 -211563.1250 0.0000 16461.8764 -3425.9736 601161.1795 16461.8764 -3425.9736 PRESSURE: 552 16414.8 -92.9244 156.81 -96.2352 16441.1 -7.22394 88.5586 13.1466 16464.8 GPRESSURE: 552 -3229.68 -52.9206 40.3899 -68.5148 -3386.75 48.2852 -14.4154 28.9195 -3776.89 ENERGY: 552 265.6123 769.0827 1697.4368 35.2636 -233739.8470 19371.5298 49.7679 0.0000 0.0000 -211551.1538 0.0000 -211551.1538 -211551.1538 0.0000 16440.2472 -3464.4414 601161.1795 16440.2472 -3464.4414 LINE MINIMIZER BRACKET: DX 0.000839211 0.000839211 DU -103.424 11.9712 DUDX -191569 -55777.5 79609.8 PRESSURE: 553 16419.5 -96.9031 157.485 -100.401 16442.8 -13.1142 89.6635 7.31204 16498.8 GPRESSURE: 553 -3218.51 -53.5456 43.6527 -73.9801 -3378.86 44.1082 -11.7486 25.77 -3724.97 ENERGY: 553 232.5483 747.2818 1694.8180 31.3575 -233702.3439 19374.2447 49.7938 0.0000 0.0000 -211572.2998 0.0000 -211572.2998 -211572.2998 0.0000 16453.6926 -3440.7798 601161.1795 16453.6926 -3440.7798 LINE MINIMIZER BRACKET: DX 0.000334149 0.000505062 DU -9.17476 21.1459 DUDX -55777.5 -1837.09 79609.8 PRESSURE: 554 16419 -96.481 157.421 -99.9588 16442.8 -12.6091 89.556 7.81111 16495.4 GPRESSURE: 554 -3219.63 -53.4503 43.3126 -73.398 -3379.51 44.4676 -12.0035 26.0229 -3730.06 ENERGY: 554 234.8751 748.9647 1695.0261 31.6303 -233706.1752 19373.8449 49.7907 0.0000 0.0000 -211572.0434 0.0000 -211572.0434 -211572.0434 0.0000 16452.4155 -3443.0672 601161.1795 16452.4155 -3443.0672 LINE MINIMIZER BRACKET: DX 0.000334149 5.05062e-05 DU -9.17476 0.256356 DUDX -55777.5 -1837.09 6316.87 PRESSURE: 555 16419.4 -96.8473 157.475 -100.341 16442.8 -13.0523 89.6481 7.37171 16498.3 GPRESSURE: 555 -3218.66 -53.535 43.604 -73.899 -3378.94 44.1539 -11.7823 25.7914 -3725.64 ENERGY: 555 232.8449 747.4990 1694.8449 31.3923 -233702.8536 19374.1890 49.7934 0.0000 0.0000 -211572.2901 0.0000 -211572.2901 -211572.2901 0.0000 16453.5233 -3441.0826 601161.1795 16453.5233 -3441.0826 LINE MINIMIZER BRACKET: DX 0.000334149 6.71105e-06 DU -9.17476 0.00972163 DUDX -55777.5 -1837.09 -753.86 PRESSURE: 556 16419.5 -96.9029 157.485 -100.401 16442.8 -13.1143 89.6635 7.31183 16498.8 GPRESSURE: 556 -3218.51 -53.5453 43.6531 -73.98 -3378.86 44.108 -11.7486 25.7697 -3724.97 ENERGY: 556 232.5483 747.2817 1694.8180 31.3575 -233702.3442 19374.2446 49.7938 0.0000 0.0000 -211572.3004 0.0000 -211572.3004 -211572.3004 0.0000 16453.6925 -3440.7798 601161.1795 16453.6925 -3440.7798 LINE MINIMIZER REDUCING GRADIENT FROM 188896 TO 188.896 PRESSURE: 557 16402 -98.3243 157.936 -101.36 16424.9 -15.4288 89.2228 5.10397 16499.5 GPRESSURE: 557 -3243.99 -60.698 45.4281 -78.6231 -3406.34 44.9931 -9.73548 30.8283 -3721.95 ENERGY: 557 230.6106 727.8179 1694.1433 28.6511 -233777.8117 19353.9089 49.6996 0.0000 0.0000 -211692.9802 0.0000 -211692.9802 -211692.9802 0.0000 16442.1210 -3457.4258 601161.1795 16442.1210 -3457.4258 PRESSURE: 558 16385.9 -101.446 160.229 -104.022 16405.3 -16.4584 90.6246 4.18148 16497 GPRESSURE: 558 -3267.83 -69.4853 47.752 -84.5951 -3435.65 44.6021 -6.31388 33.8041 -3723.99 ENERGY: 558 266.6590 739.1751 1698.0703 33.7938 -233845.3629 19342.8879 49.6358 0.0000 0.0000 -211715.1410 0.0000 -211715.1410 -211715.1410 0.0000 16429.4086 -3475.8219 601161.1795 16429.4086 -3475.8219 PRESSURE: 559 16371.5 -106.445 164.27 -108.563 16384.2 -16.117 93.7755 4.63045 16490.8 GPRESSURE: 559 -3289.78 -79.3814 51.1925 -91.4752 -3466.22 43.0977 -1.3275 35.0171 -3731.87 ENERGY: 559 343.4038 778.7555 1706.1083 46.4196 -233904.9977 19341.2501 49.6024 0.0000 0.0000 -211639.4580 0.0000 -211639.4580 -211639.4580 0.0000 16415.5061 -3495.9584 601161.1795 16415.5061 -3495.9584 LINE MINIMIZER BRACKET: DX 0.000901113 0.000901113 DU -22.1608 75.683 DUDX -79977 27559.3 133281 PRESSURE: 560 16390.1 -100.475 159.456 -103.173 16410.6 -16.3088 90.0862 4.30302 16498 GPRESSURE: 560 -3264.89 -64.5021 53.8004 -81.5032 -3435.07 43.0285 -8.05274 36.6031 -3722.61 TIMING: 560 CPU: 2.09639, 0.00337226/step Wall: 2.09639, 0.00337226/step, 0.0013489 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 253.2550 733.2718 1696.5620 31.6838 -233828.2632 19344.9043 49.6497 0.0000 0.0000 -211718.9366 0.0000 -211718.9366 -211718.9366 0.0000 16432.9119 -3474.1915 601161.1795 16432.9119 -3474.1915 LINE MINIMIZER BRACKET: DX 0.00066302 0.000238093 DU -25.9564 3.7956 DUDX -79977 -1037.18 27559.3 PRESSURE: 561 16389.7 -100.574 159.531 -103.259 16410.1 -16.3304 90.1393 4.2826 16497.9 GPRESSURE: 561 -3265.51 -64.7499 53.8712 -81.674 -3435.86 43.0094 -7.94827 36.6626 -3722.7 ENERGY: 561 254.4650 733.7628 1696.6942 31.8680 -233829.9975 19344.6773 49.6482 0.0000 0.0000 -211718.8820 0.0000 -211718.8820 -211718.8820 0.0000 16432.5694 -3474.6886 601161.1795 16432.5694 -3474.6886 LINE MINIMIZER BRACKET: DX 0.00066302 2.38093e-05 DU -25.9564 0.0546501 DUDX -79977 -1037.18 1797.67 PRESSURE: 562 16390 -100.492 159.465 -103.189 16410.5 -16.3104 90.093 4.30088 16498 GPRESSURE: 562 -3264.99 -64.5421 53.8145 -81.531 -3435.2 43.0284 -8.03728 36.6129 -3722.62 ENERGY: 562 253.4414 733.3469 1696.5824 31.7122 -233828.5272 19344.8680 49.6494 0.0000 0.0000 -211718.9270 0.0000 -211718.9270 -211718.9270 0.0000 16432.8568 -3474.2712 601161.1795 16432.8568 -3474.2712 LINE MINIMIZER BRACKET: DX 0.00066302 3.7051e-06 DU -25.9564 0.00965908 DUDX -79977 -1037.18 -595.942 PRESSURE: 563 16390.1 -100.476 159.456 -103.173 16410.6 -16.3085 90.0864 4.30314 16498 GPRESSURE: 563 -3264.89 -64.5024 53.8002 -81.5032 -3435.08 43.0287 -8.05256 36.6033 -3722.61 ENERGY: 563 253.2550 733.2718 1696.5620 31.6838 -233828.2635 19344.9041 49.6497 0.0000 0.0000 -211718.9371 0.0000 -211718.9371 -211718.9371 0.0000 16432.9120 -3474.1915 601161.1795 16432.9120 -3474.1915 LINE MINIMIZER REDUCING GRADIENT FROM 221255 TO 221.255 PRESSURE: 564 16374.7 -96.3775 153.62 -98.5003 16401.2 -27.5145 83.4504 -6.6526 16486.6 GPRESSURE: 564 -3273.94 -64.8113 46.1292 -83.746 -3451.36 32.7196 -17.309 27.7555 -3735.4 ENERGY: 564 233.7819 728.2454 1696.3942 28.4576 -233903.0311 19331.3099 49.5589 0.0000 0.0000 -211835.2833 0.0000 -211835.2833 -211835.2833 0.0000 16420.8421 -3486.9009 601161.1795 16420.8421 -3486.9009 PRESSURE: 565 16356.8 -98.0475 146.91 -99.5959 16388.7 -35.8298 75.938 -14.7194 16474.5 GPRESSURE: 565 -3283.66 -71.1934 39.0635 -92.595 -3470.35 24.82 -27.2447 20.805 -3750.36 ENERGY: 565 268.6200 755.5213 1699.0150 31.1739 -233969.7110 19327.8130 49.4959 0.0000 0.0000 -211838.0719 0.0000 -211838.0719 -211838.0719 0.0000 16406.6736 -3501.4580 601161.1795 16406.6736 -3501.4580 PRESSURE: 566 16336.3 -105.533 139.486 -106.506 16373.3 -40.495 67.713 -19.1345 16461.6 GPRESSURE: 566 -3295.49 -83.6616 32.2741 -107.697 -3492.25 19.8219 -38.2889 16.0393 -3767.97 ENERGY: 566 361.0061 811.0420 1704.5679 42.3825 -234028.1223 19334.5035 49.4607 0.0000 0.0000 -211725.1596 0.0000 -211725.1596 -211725.1596 0.0000 16390.3845 -3518.5689 601161.1795 16390.3845 -3518.5689 LINE MINIMIZER BRACKET: DX 0.000779619 0.000779619 DU -2.78868 112.912 DUDX -76587.8 72539.5 225339 PRESSURE: 567 16365.8 -96.5782 150.241 -98.3991 16395 -32.1854 79.6512 -11.1949 16480.3 GPRESSURE: 567 -3278.99 -67.3044 42.3894 -87.4623 -3460.92 28.2201 -22.4033 23.8827 -3742.86 ENERGY: 567 245.0382 738.5464 1697.3832 28.9748 -233938.9337 19328.2133 49.5224 0.0000 0.0000 -211851.2553 0.0000 -211851.2553 -211851.2553 0.0000 16413.7098 -3494.2555 601161.1795 16413.7098 -3494.2555 LINE MINIMIZER BRACKET: DX 0.000408128 0.000371491 DU -15.9721 13.1834 DUDX -76587.8 356.011 72539.5 PRESSURE: 568 16366.7 -96.496 150.598 -98.3473 16395.7 -31.7432 80.0505 -10.7651 16481 GPRESSURE: 568 -3278.48 -66.9714 42.7677 -87.0033 -3459.92 28.6367 -21.8792 24.2525 -3742.08 ENERGY: 568 243.2300 737.1303 1697.2471 28.8407 -233935.4553 19328.4026 49.5257 0.0000 0.0000 -211851.0789 0.0000 -211851.0789 -211851.0789 0.0000 16414.4520 -3493.4953 601161.1795 16414.4520 -3493.4953 LINE MINIMIZER BRACKET: DX 4.08128e-05 0.000371491 DU -0.176421 13.1834 DUDX -7456.81 356.011 72539.5 PRESSURE: 569 16365.8 -96.5659 150.274 -98.3901 16395.1 -32.1518 79.6887 -11.1623 16480.4 GPRESSURE: 569 -3278.94 -67.2674 42.4238 -87.4099 -3460.82 28.2499 -22.3523 23.9065 -3742.79 ENERGY: 569 244.8504 738.4009 1697.3692 28.9605 -233938.6105 19328.2323 49.5228 0.0000 0.0000 -211851.2744 0.0000 -211851.2744 -211851.2744 0.0000 16413.7817 -3494.1823 601161.1795 16413.7817 -3494.1823 LINE MINIMIZER BRACKET: DX 3.67315e-05 4.08128e-06 DU -0.195531 0.0191091 DUDX -7456.81 -426.579 356.011 PRESSURE: 570 16365.8 -96.5694 150.268 -98.3925 16395.1 -32.153 79.6824 -11.1619 16480.4 GPRESSURE: 570 -3278.94 -67.2747 42.4198 -87.419 -3460.82 28.2479 -22.3607 23.9095 -3742.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 244.8691 738.4154 1697.3706 28.9619 -233938.6330 19328.2336 49.5227 0.0000 0.0000 -211851.2597 0.0000 -211851.2597 -211851.2597 0.0000 16413.7790 -3494.1856 601161.1795 16413.7790 -3494.1856 LINE MINIMIZER BRACKET: DX 3.67315e-05 4.08128e-07 DU -0.195531 0.0147649 DUDX -7456.81 -426.579 -348.527 PRESSURE: 571 16365.8 -96.5659 150.274 -98.3901 16395.1 -32.1517 79.6887 -11.1624 16480.4 GPRESSURE: 571 -3278.94 -67.2673 42.4237 -87.41 -3460.82 28.2499 -22.3522 23.9063 -3742.79 ENERGY: 571 244.8504 738.4009 1697.3692 28.9605 -233938.6106 19328.2323 49.5228 0.0000 0.0000 -211851.2745 0.0000 -211851.2745 -211851.2745 0.0000 16413.7818 -3494.1823 601161.1795 16413.7818 -3494.1823 LINE MINIMIZER REDUCING GRADIENT FROM 199612 TO 199.612 PRESSURE: 572 16356.9 -94.5803 153.96 -95.8578 16375.5 -26.8187 82.9138 -5.56424 16435.7 GPRESSURE: 572 -3285.89 -68.359 43.7863 -86.4963 -3483.61 37.7787 -18.6413 35.4263 -3795.24 ENERGY: 572 229.9953 740.0896 1696.9463 28.0765 -233997.3698 19320.8031 49.4309 0.0000 0.0000 -211932.0281 0.0000 -211932.0281 -211932.0281 0.0000 16389.3694 -3521.5816 601161.1795 16389.3694 -3521.5816 PRESSURE: 573 16347.9 -95.2089 157.903 -95.9388 16343.8 -20.75 86.3986 0.767217 16390.7 GPRESSURE: 573 -3292.99 -73.1302 45.0151 -88.892 -3518.62 44.8615 -14.6213 44.6028 -3850.54 ENERGY: 573 282.3580 767.6550 1698.9896 30.7977 -234050.8802 19319.8860 49.3707 0.0000 0.0000 -211901.8232 0.0000 -211901.8232 -211901.8232 0.0000 16360.8095 -3554.0521 601161.1795 16360.8095 -3554.0521 LINE MINIMIZER BRACKET: DX 0.000683017 0.000683017 DU -80.7536 30.2049 DUDX -199612 -36352 125683 PRESSURE: 574 16354.9 -94.4873 154.82 -95.6417 16369.4 -25.5099 83.6719 -4.19381 16425.6 GPRESSURE: 574 -3287.48 -69.1006 44.0579 -86.744 -3490.43 39.5769 -17.7716 37.7267 -3807.48 ENERGY: 574 235.9755 744.0287 1697.1606 28.3413 -234009.9074 19320.0269 49.4146 0.0000 0.0000 -211934.9599 0.0000 -211934.9599 -211934.9599 0.0000 16383.2877 -3528.4594 601161.1795 16383.2877 -3528.4594 LINE MINIMIZER BRACKET: DX 0.000154075 0.000528943 DU -2.93178 33.1367 DUDX -36352 244.836 125683 PRESSURE: 575 16355.1 -94.487 154.73 -95.6545 16370 -25.6406 83.5926 -4.33347 16426.6 GPRESSURE: 575 -3287.32 -69.0092 44.0249 -86.7085 -3489.72 39.3976 -17.8591 37.5035 -3806.24 ENERGY: 575 235.2234 743.5716 1697.1331 28.3060 -234008.6452 19320.0866 49.4161 0.0000 0.0000 -211934.9084 0.0000 -211934.9084 -211934.9084 0.0000 16383.9057 -3527.7601 601161.1795 16383.9057 -3527.7601 LINE MINIMIZER BRACKET: DX 1.54075e-05 0.000528943 DU -0.0515116 33.1367 DUDX -3424.41 244.836 125683 PRESSURE: 576 16354.9 -94.4835 154.804 -95.6398 16369.4 -25.5284 83.6563 -4.21457 16425.7 GPRESSURE: 576 -3287.46 -69.0865 44.0451 -86.7342 -3490.35 39.5522 -17.7875 37.6979 -3807.34 ENERGY: 576 235.8988 743.9824 1697.1578 28.3377 -234009.7292 19320.0280 49.4147 0.0000 0.0000 -211934.9099 0.0000 -211934.9099 -211934.9099 0.0000 16383.3545 -3528.3845 601161.1795 16383.3545 -3528.3845 LINE MINIMIZER BRACKET: DX 1.54075e-06 0.000528943 DU -0.0500592 33.1367 DUDX -122.45 244.836 125683 LINE MINIMIZER REDUCING GRADIENT FROM 149324 TO 149.324 PRESSURE: 577 16340.7 -94.2656 158.722 -94.3505 16373.2 -31.8399 86.9026 -9.96106 16450.3 GPRESSURE: 577 -3318.04 -71.8093 51.0766 -75.4911 -3495.08 32.4376 -11.0609 38.9921 -3784.22 ENERGY: 577 234.4693 729.6774 1695.2240 29.8504 -234110.1660 19302.7271 49.2789 0.0000 0.0000 -212068.9388 0.0000 -212068.9388 -212068.9388 0.0000 16388.0715 -3532.4457 601161.1795 16388.0715 -3532.4457 PRESSURE: 578 16327 -92.3869 158.282 -91.4028 16373.6 -33.9609 85.7902 -11.5168 16474.5 GPRESSURE: 578 -3348.46 -73.8217 54.5854 -63.8032 -3501.54 26.2558 -9.06337 41.2536 -3765.85 ENERGY: 578 296.6772 765.6633 1700.2692 44.8640 -234195.5567 19302.9216 49.2307 0.0000 0.0000 -212035.9307 0.0000 -212035.9307 -212035.9307 0.0000 16391.6734 -3538.6181 601161.1795 16391.6734 -3538.6181 LINE MINIMIZER BRACKET: DX 0.00146372 0.00146372 DU -134.029 33.0081 DUDX -149324 -34478.6 75906.8 PRESSURE: 579 16336.5 -93.8567 159.06 -93.6187 16373.7 -32.9292 87.0383 -10.88 16457.6 GPRESSURE: 579 -3327.32 -72.5043 52.5418 -72.0014 -3496.84 30.4924 -9.95608 39.4843 -3778.2 ENERGY: 579 246.5949 735.1705 1696.0671 32.9288 -234137.5780 19300.9383 49.2551 0.0000 0.0000 -212076.6233 0.0000 -212076.6233 -212076.6233 0.0000 16389.2536 -3534.1225 601161.1795 16389.2536 -3534.1225 LINE MINIMIZER BRACKET: DX 0.000442466 0.00102126 DU -7.68448 40.6926 DUDX -34478.6 -713.003 75906.8 PRESSURE: 580 16335.5 -93.7515 159.068 -93.439 16373.7 -33.1364 86.9995 -11.0447 16459.3 GPRESSURE: 580 -3323.22 -72.1134 53.9119 -72.0858 -3500.89 29.1788 -9.02282 38.2274 -3772.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 250.2244 737.1231 1696.3455 33.8213 -234143.7466 19300.7542 49.2508 0.0000 0.0000 -212076.2273 0.0000 -212076.2273 -212076.2273 0.0000 16389.5118 -3532.1058 601161.1795 16389.5118 -3532.1058 LINE MINIMIZER BRACKET: DX 0.000442466 0.000102126 DU -7.68448 0.396042 DUDX -34478.6 -713.003 7080.46 PRESSURE: 581 16336.4 -93.8406 159.059 -93.5947 16373.7 -32.953 87.032 -10.8993 16457.8 GPRESSURE: 581 -3321.28 -71.9783 53.6531 -72.8027 -3500.48 29.5859 -9.2 38.0939 -3773.4 ENERGY: 581 246.9438 735.3536 1696.0935 33.0149 -234138.1824 19300.9182 49.2547 0.0000 0.0000 -212076.6037 0.0000 -212076.6037 -212076.6037 0.0000 16389.2824 -3531.7227 601161.1795 16389.2824 -3531.7227 LINE MINIMIZER BRACKET: DX 0.000442466 1.02126e-05 DU -7.68448 0.0195716 DUDX -34478.6 -713.003 65.9106 LINE MINIMIZER REDUCING GRADIENT FROM 207950 TO 207.95 PRESSURE: 582 16327.9 -103.785 165.882 -103.027 16365.1 -35.6068 93.5153 -13.2079 16444.2 GPRESSURE: 582 -3338.55 -78.8838 70.7218 -78.9704 -3521.79 23.4214 -2.96176 37.1758 -3800.61 ENERGY: 582 232.5045 733.1673 1693.4564 29.4763 -234193.6334 19294.6093 49.1792 0.0000 0.0000 -212161.2404 0.0000 -212161.2404 -212161.2404 0.0000 16379.0627 -3553.6483 601161.1795 16379.0627 -3553.6483 PRESSURE: 583 16319 -112.666 171.359 -111.395 16352.5 -35.2432 98.6549 -12.5031 16427.8 GPRESSURE: 583 -3355.94 -85.63 86.0097 -84.9977 -3547.4 19.315 1.27187 37.986 -3832.03 ENERGY: 583 260.6604 747.4923 1693.1628 30.5665 -234244.5975 19293.6735 49.1247 0.0000 0.0000 -212169.9172 0.0000 -212169.9172 -212169.9172 0.0000 16366.4389 -3578.4565 601161.1795 16366.4389 -3578.4565 PRESSURE: 584 16309.8 -120.494 175.378 -118.711 16336 -31.6531 102.335 -8.56801 16408.2 GPRESSURE: 584 -3373.52 -92.3253 98.9847 -90.8749 -3577.01 17.5312 3.16142 40.7712 -3867.9 ENERGY: 584 332.4210 777.3285 1695.1114 36.3799 -234291.1232 19298.1365 49.0910 0.0000 0.0000 -212102.6550 0.0000 -212102.6550 -212102.6550 0.0000 16351.3589 -3606.1445 601161.1795 16351.3589 -3606.1445 LINE MINIMIZER BRACKET: DX 0.000589275 0.000589275 DU -8.6768 67.2622 DUDX -79213.3 49308.5 177359 PRESSURE: 585 16322.5 -109.377 169.415 -108.303 16357.8 -35.7457 96.8424 -13.134 16434.4 GPRESSURE: 585 -3349.2 -83.0588 80.3509 -82.706 -3537.03 20.6503 -0.11127 37.4456 -3819.42 ENERGY: 585 244.7042 740.0322 1693.0036 29.5827 -234225.4991 19293.3985 49.1432 0.0000 0.0000 -212175.6347 0.0000 -212175.6347 -212175.6347 0.0000 16371.5879 -3568.5473 601161.1795 16371.5879 -3568.5473 LINE MINIMIZER BRACKET: DX 0.00036239 0.000226885 DU -14.3943 5.71749 DUDX -79213.3 -236.245 49308.5 PRESSURE: 586 16322.2 -109.712 169.623 -108.619 16357.3 -35.71 97.0367 -13.0893 16433.8 GPRESSURE: 586 -3349.85 -83.3188 80.9332 -82.9373 -3538.05 20.5064 0.0456327 37.4889 -3820.64 ENERGY: 586 246.0095 740.6672 1693.0041 29.6483 -234227.4230 19293.3877 49.1412 0.0000 0.0000 -212175.5652 0.0000 -212175.5652 -212175.5652 0.0000 16371.0907 -3569.5162 601161.1795 16371.0907 -3569.5162 LINE MINIMIZER BRACKET: DX 0.00036239 2.26885e-05 DU -14.3943 0.0695 DUDX -79213.3 -236.245 4711.5 PRESSURE: 587 16322.5 -109.407 169.436 -108.332 16357.8 -35.7365 96.8619 -13.1251 16434.4 GPRESSURE: 587 -3349.27 -83.0781 80.4099 -82.7275 -3537.12 20.639 -0.093897 37.4575 -3819.54 ENERGY: 587 244.8319 740.0946 1693.0035 29.5890 -234225.6605 19293.3928 49.1430 0.0000 0.0000 -212175.6058 0.0000 -212175.6058 -212175.6058 0.0000 16371.5413 -3568.6412 601161.1795 16371.5413 -3568.6412 LINE MINIMIZER BRACKET: DX 0.00036239 2.26885e-06 DU -14.3943 0.0288861 DUDX -79213.3 -236.245 258.316 PRESSURE: 588 16322.5 -109.38 169.416 -108.307 16357.8 -35.7427 96.8415 -13.1313 16434.4 GPRESSURE: 588 -3349.2 -83.062 80.355 -82.7093 -3537.04 20.6506 -0.112689 37.4495 -3819.43 ENERGY: 588 244.7169 740.0384 1693.0036 29.5833 -234225.5308 19293.4007 49.1432 0.0000 0.0000 -212175.6446 0.0000 -212175.6446 -212175.6446 0.0000 16371.5818 -3568.5582 601161.1795 16371.5818 -3568.5582 LINE MINIMIZER BRACKET: DX 2.26885e-07 2.04196e-06 DU -0.00996189 0.038848 DUDX -236.245 -186.809 258.316 LINE MINIMIZER REDUCING GRADIENT FROM 192825 TO 192.825 PRESSURE: 589 16322.9 -101.898 163.984 -100.331 16384 -38.4537 90.9825 -15.3294 16426.8 GPRESSURE: 589 -3357.18 -70.1984 80.3841 -65.2284 -3518.33 22.2159 -14.5755 27.4349 -3847.91 ENERGY: 589 229.4768 733.4648 1692.8718 31.4292 -234296.6082 19285.3947 49.0496 0.0000 0.0000 -212274.9214 0.0000 -212274.9214 -212274.9214 0.0000 16377.9027 -3574.4752 601161.1795 16377.9027 -3574.4752 PRESSURE: 590 16323.8 -97.4319 162.391 -95.3719 16405.5 -35.0893 88.9648 -11.4476 16413.5 GPRESSURE: 590 -3365.18 -61.5065 82.5118 -51.995 -3506.19 26.273 -26.5034 19.8993 -3885.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 268.3478 756.4662 1697.4258 41.7086 -234361.0569 19285.3436 49.0020 0.0000 0.0000 -212262.7628 0.0000 -212262.7628 -212262.7628 0.0000 16380.9347 -3585.6162 601161.1795 16380.9347 -3585.6162 LINE MINIMIZER BRACKET: DX 0.000805094 0.000805094 DU -99.2767 12.1586 DUDX -192825 -54252.5 80774.5 PRESSURE: 591 16323.2 -99.804 162.901 -98.0436 16392.9 -37.8147 89.7334 -14.4876 16422.3 GPRESSURE: 591 -3360.3 -66.2889 80.9197 -59.5399 -3512.74 23.5257 -19.5679 24.2267 -3861.61 ENERGY: 591 238.3869 738.8239 1694.1135 34.4579 -234322.5836 19284.4198 49.0256 0.0000 0.0000 -212283.3561 0.0000 -212283.3561 -212283.3561 0.0000 16379.4690 -3578.2169 601161.1795 16379.4690 -3578.2169 LINE MINIMIZER BRACKET: DX 0.000314891 0.000490202 DU -8.4347 20.5933 DUDX -54252.5 -929.706 80774.5 PRESSURE: 592 16323.2 -99.5183 162.784 -97.7268 16394.3 -37.6387 89.5908 -14.28 16421.5 GPRESSURE: 592 -3360.78 -65.739 81.0338 -58.7136 -3511.96 23.7576 -20.3148 23.7547 -3863.85 ENERGY: 592 240.5091 740.0745 1694.3705 35.0457 -234326.5118 19284.3809 49.0224 0.0000 0.0000 -212283.1086 0.0000 -212283.1086 -212283.1086 0.0000 16379.6758 -3578.8633 601161.1795 16379.6758 -3578.8633 LINE MINIMIZER BRACKET: DX 0.000314891 4.90202e-05 DU -8.4347 0.247464 DUDX -54252.5 -929.706 7328.93 PRESSURE: 593 16323.2 -99.7827 162.888 -98.0196 16393.1 -37.7999 89.7179 -14.4691 16422.2 GPRESSURE: 593 -3360.35 -66.2379 80.9313 -59.4656 -3512.67 23.5477 -19.6464 24.1812 -3861.83 ENERGY: 593 238.5902 738.9437 1694.1385 34.5153 -234322.9925 19284.4113 49.0252 0.0000 0.0000 -212283.3683 0.0000 -212283.3683 -212283.3683 0.0000 16379.4857 -3578.2845 601161.1795 16379.4857 -3578.2845 LINE MINIMIZER BRACKET: DX 4.90202e-06 4.41182e-05 DU -0.0122696 0.259733 DUDX -929.706 -103.869 7328.93 LINE MINIMIZER REDUCING GRADIENT FROM 180491 TO 180.491 PRESSURE: 594 16323.7 -104.032 161.742 -101.842 16364.9 -36.5187 88.1985 -12.5041 16443.7 GPRESSURE: 594 -3369.84 -70.8922 73.0728 -58.3753 -3548.15 25.0272 -20.3677 33.5574 -3828.01 ENERGY: 594 229.2789 733.2781 1692.0512 31.0848 -234403.3020 19274.2452 48.9357 0.0000 0.0000 -212394.4281 0.0000 -212394.4281 -212394.4281 0.0000 16377.4383 -3582.0012 601161.1795 16377.4383 -3582.0012 PRESSURE: 595 16323.9 -111.521 162.474 -108.905 16332.4 -30.7975 88.5578 -6.09717 16462.8 GPRESSURE: 595 -3381.62 -78.8355 66.2515 -60.757 -3589.36 26.375 -20.7233 43.196 -3800.71 ENERGY: 595 268.4322 759.3919 1694.9880 36.8322 -234476.5725 19272.8905 48.8862 0.0000 0.0000 -212395.1513 0.0000 -212395.1513 -212395.1513 0.0000 16373.0403 -3590.5631 601161.1795 16373.0403 -3590.5631 PRESSURE: 596 16324.3 -122.425 165.032 -119.379 16295.4 -21.065 90.7438 4.31993 16479.5 GPRESSURE: 596 -3394.24 -89.2755 61.7624 -65.996 -3635.33 27.735 -19.9379 53.2176 -3779.92 ENERGY: 596 356.2373 817.5244 1702.2905 49.8391 -234542.8371 19280.6121 48.8767 0.0000 0.0000 -212287.4570 0.0000 -212287.4570 -212287.4570 0.0000 16366.3882 -3603.1643 601161.1795 16366.3882 -3603.1643 LINE MINIMIZER BRACKET: DX 0.000923029 0.000923029 DU -0.72328 107.694 DUDX -60233.5 58301.7 173400 PRESSURE: 597 16323.8 -107.427 161.816 -105.021 16349 -34.1817 88.0845 -9.81889 16453.7 GPRESSURE: 597 -3375.57 -74.531 69.4616 -59.2124 -3568.29 25.8957 -20.6041 38.4264 -3813.26 ENERGY: 597 243.0073 742.1683 1692.9277 32.9263 -234441.3167 19272.4500 48.9057 0.0000 0.0000 -212408.9314 0.0000 -212408.9314 -212408.9314 0.0000 16375.5142 -3585.7066 601161.1795 16375.5142 -3585.7066 LINE MINIMIZER BRACKET: DX 0.000467635 0.000455394 DU -14.5033 13.78 DUDX -60233.5 -476.737 58301.7 PRESSURE: 598 16323.8 -107.793 161.852 -105.365 16347.4 -33.8966 88.1035 -9.50007 16454.7 GPRESSURE: 598 -3376.14 -74.9241 69.1249 -59.332 -3570.33 25.9597 -20.6252 38.9003 -3811.91 ENERGY: 598 245.0097 743.4876 1693.0799 33.2243 -234444.8988 19272.3980 48.9033 0.0000 0.0000 -212408.7960 0.0000 -212408.7960 -212408.7960 0.0000 16375.3005 -3586.1268 601161.1795 16375.3005 -3586.1268 LINE MINIMIZER BRACKET: DX 0.000467635 4.55394e-05 DU -14.5033 0.135406 DUDX -60233.5 -476.737 5377.5 PRESSURE: 599 16323.8 -107.464 161.816 -105.055 16348.8 -34.1629 88.0832 -9.79571 16453.8 GPRESSURE: 599 -3375.61 -74.569 69.4286 -59.2262 -3568.5 25.891 -20.6113 38.4638 -3813.14 ENERGY: 599 243.2022 742.2965 1692.9424 32.9552 -234441.6855 19272.4437 48.9054 0.0000 0.0000 -212408.9402 0.0000 -212408.9402 -212408.9402 0.0000 16375.4903 -3585.7499 601161.1795 16375.4903 -3585.7499 LINE MINIMIZER BRACKET: DX 4.55394e-06 4.09854e-05 DU -0.00879246 0.144199 DUDX -476.737 108.826 5377.5 LINE MINIMIZER REDUCING GRADIENT FROM 205663 TO 205.663 PRESSURE: 600 16328.3 -102.86 158.685 -100.024 16363.6 -37.2283 84.7748 -12.1066 16370.8 GPRESSURE: 600 -3379.95 -67.691 60.046 -52.0258 -3553.45 21.9356 -25.1387 33.1362 -3912.25 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00337672 s/step 0.0195412 days/ns 216.043 MB memory TIMING: 600 CPU: 2.23413, 0.0034434/step Wall: 2.23413, 0.0034434/step, 0.0013391 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 223.7400 746.7089 1693.3594 33.1387 -234523.6822 19268.6035 48.8276 0.0000 0.0000 -212509.3042 0.0000 -212509.3042 -212509.3042 0.0000 16354.2180 -3615.2170 601161.1795 16354.2180 -3615.2170 PRESSURE: 601 16334 -98.2928 156.843 -95.0301 16369.9 -35.0856 82.7587 -9.20863 16282.9 GPRESSURE: 601 -3384.82 -60.5744 52.9691 -42.3515 -3547.94 22.4802 -30.4856 28.6615 -4017.61 ENERGY: 601 273.7663 784.8412 1695.8681 38.0200 -234599.1199 19273.7181 48.7997 0.0000 0.0000 -212484.1065 0.0000 -212484.1065 -212484.1065 0.0000 16328.9484 -3650.1224 601161.1795 16328.9484 -3650.1224 LINE MINIMIZER BRACKET: DX 0.000790299 0.000790299 DU -100.364 25.1977 DUDX -205663 -47881.2 111537 PRESSURE: 602 16329.9 -101.482 158.001 -98.5163 16366.4 -37.1204 84.0384 -11.7712 16344.9 GPRESSURE: 602 -3381.51 -65.6734 57.8155 -49.2147 -3550.86 21.7557 -26.865 31.4203 -3943.18 ENERGY: 602 231.4336 754.5367 1693.8891 34.1124 -234547.0518 19269.1889 48.8140 0.0000 0.0000 -212515.0772 0.0000 -212515.0772 -212515.0772 0.0000 16347.0424 -3625.1816 601161.1795 16347.0424 -3625.1816 LINE MINIMIZER BRACKET: DX 0.0002372 0.000553099 DU -5.77297 30.9706 DUDX -47881.2 -232.054 111537 PRESSURE: 603 16330.3 -101.168 157.852 -98.1732 16366.9 -37.0385 83.878 -11.6371 16338.8 GPRESSURE: 603 -3381.85 -65.1876 57.2984 -48.55 -3550.38 21.7428 -27.2601 31.0571 -3950.46 ENERGY: 603 234.1313 756.8057 1694.0400 34.4001 -234552.3829 19269.4439 48.8115 0.0000 0.0000 -212514.7504 0.0000 -212514.7504 -212514.7504 0.0000 16345.3274 -3627.5617 601161.1795 16345.3274 -3627.5617 LINE MINIMIZER BRACKET: DX 0.0002372 5.53099e-05 DU -5.77297 0.326716 DUDX -47881.2 -232.054 10924.4 PRESSURE: 604 16329.9 -101.454 157.985 -98.4864 16366.4 -37.1213 84.0221 -11.7675 16344.3 GPRESSURE: 604 -3381.54 -65.6261 57.7608 -49.1514 -3550.82 21.7454 -26.903 31.3784 -3943.9 ENERGY: 604 231.6880 754.7558 1693.9037 34.1401 -234547.6073 19269.2113 48.8137 0.0000 0.0000 -212515.0946 0.0000 -212515.0946 -212515.0946 0.0000 16346.8702 -3625.4201 601161.1795 16346.8702 -3625.4201 LINE MINIMIZER BRACKET: DX 5.53099e-06 4.97789e-05 DU -0.0174276 0.344143 DUDX -232.054 882.238 10924.4 PRESSURE: 605 16329.9 -101.453 157.982 -98.4849 16366.4 -37.1128 84.0198 -11.7592 16344.3 GPRESSURE: 605 -3381.54 -65.6252 57.7661 -49.1555 -3550.82 21.7558 -26.904 31.3923 -3943.81 ENERGY: 605 231.6600 754.7318 1693.9021 34.1371 -234547.5324 19269.2102 48.8138 0.0000 0.0000 -212515.0774 0.0000 -212515.0774 -212515.0774 0.0000 16346.8921 -3625.3910 601161.1795 16346.8921 -3625.3910 LINE MINIMIZER BRACKET: DX 6.04944e-07 4.97789e-05 DU -0.0171555 0.344143 DUDX 760.469 882.238 10924.4 PRESSURE: 606 16329.9 -101.454 157.985 -98.4862 16366.4 -37.1211 84.0221 -11.7674 16344.3 GPRESSURE: 606 -3381.54 -65.6263 57.7609 -49.1513 -3550.82 21.7455 -26.9029 31.3784 -3943.9 ENERGY: 606 231.6880 754.7558 1693.9037 34.1401 -234547.6072 19269.2113 48.8137 0.0000 0.0000 -212515.0945 0.0000 -212515.0945 -212515.0945 0.0000 16346.8702 -3625.4201 601161.1795 16346.8702 -3625.4201 LINE MINIMIZER REDUCING GRADIENT FROM 211875 TO 211.875 PRESSURE: 607 16332.7 -109.851 160.235 -106.399 16352.5 -56.36 86.1112 -30.1121 16382.1 GPRESSURE: 607 -3387.86 -69.7227 65.2778 -60.1972 -3578.05 -7.50144 -23.0336 10.2006 -3909.19 ENERGY: 607 229.1073 736.6260 1691.9791 30.4159 -234630.8700 19264.8896 48.7625 0.0000 0.0000 -212629.0895 0.0000 -212629.0895 -212629.0895 0.0000 16355.7711 -3625.0339 601161.1795 16355.7711 -3625.0339 PRESSURE: 608 16337.5 -117.196 161.507 -113.262 16332.8 -73.3101 87.2218 -46.1682 16422.4 GPRESSURE: 608 -3392.21 -73.7146 71.6796 -71.5624 -3610.11 -36.7315 -20.721 -11.0652 -3875.4 ENERGY: 608 263.0137 737.9428 1694.0358 33.8462 -234708.0957 19269.8524 48.7553 0.0000 0.0000 -212660.6495 0.0000 -212660.6495 -212660.6495 0.0000 16364.2509 -3625.9075 601161.1795 16364.2509 -3625.9075 PRESSURE: 609 16343.8 -123.374 162.21 -118.955 16307.9 -87.6918 87.764 -59.6565 16465.7 GPRESSURE: 609 -3394.84 -77.4315 76.4227 -82.8018 -3646.27 -64.8577 -20.3051 -31.4247 -3841.93 ENERGY: 609 332.7941 758.6871 1699.8519 44.5611 -234779.0584 19284.2582 48.7921 0.0000 0.0000 -212610.1140 0.0000 -212610.1140 -212610.1140 0.0000 16372.4559 -3627.6821 601161.1795 16372.4559 -3627.6821 LINE MINIMIZER BRACKET: DX 0.000731981 0.000731981 DU -31.56 50.5355 DUDX -98883.3 14075 124837 PRESSURE: 610 16336.8 -116.332 161.371 -112.457 16335.6 -71.395 87.1055 -44.3639 16417.3 GPRESSURE: 610 -3391.74 -73.2627 70.9271 -70.168 -3605.92 -33.091 -20.9421 -8.4771 -3879.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 256.8520 736.6385 1693.5504 33.0088 -234698.9329 19268.7345 48.7538 0.0000 0.0000 -212661.3949 0.0000 -212661.3949 -212661.3949 0.0000 16363.2317 -3625.7244 601161.1795 16363.2317 -3625.7244 LINE MINIMIZER BRACKET: DX 0.000641909 9.00722e-05 DU -32.3054 0.745373 DUDX -98883.3 -38.9435 14075 LINE MINIMIZER REDUCING GRADIENT FROM 246447 TO 246.447 PRESSURE: 611 16340 -108.018 169.466 -103.698 16359.1 -51.4304 95.1613 -23.1745 16404.5 GPRESSURE: 611 -3395.44 -65.0132 82.0326 -61.9056 -3589.59 -1.08355 -15.0945 6.34011 -3913.44 ENERGY: 611 237.5865 729.6898 1693.1533 31.3267 -234789.1282 19275.3111 48.7116 0.0000 0.0000 -212773.3492 0.0000 -212773.3492 -212773.3492 0.0000 16367.8782 -3632.8217 601161.1795 16367.8782 -3632.8217 PRESSURE: 612 16346.4 -101.596 178.288 -96.8317 16376 -28.643 103.945 0.841162 16391.4 GPRESSURE: 612 -3395.65 -59.9584 92.6916 -57.1377 -3581.17 31.0194 -9.95025 21.1957 -3949.7 ENERGY: 612 278.2930 748.8860 1694.7983 33.6250 -234872.3503 19293.4115 48.7067 0.0000 0.0000 -212774.6298 0.0000 -212774.6298 -212774.6298 0.0000 16371.2755 -3642.1736 601161.1795 16371.2755 -3642.1736 PRESSURE: 613 16355.8 -97.0777 187.803 -91.8688 16386.2 -3.25556 113.419 27.4526 16378.8 GPRESSURE: 613 -3392.32 -58.1801 102.951 -55.9596 -3581.16 62.5489 -5.46328 35.6625 -3987.36 ENERGY: 613 379.8442 791.9850 1698.7086 41.4168 -234948.3067 19323.3815 48.7392 0.0000 0.0000 -212664.2314 0.0000 -212664.2314 -212664.2314 0.0000 16373.5915 -3653.6161 601161.1795 16373.5915 -3653.6161 LINE MINIMIZER BRACKET: DX 0.00067804 0.00067804 DU -1.28065 110.398 DUDX -83939.1 78327.2 239590 PRESSURE: 614 16342.9 -104.47 173.871 -99.9224 16368.6 -40.1925 99.5475 -11.3083 16397.8 GPRESSURE: 614 -3395.97 -62.0045 87.5555 -59.0283 -3584.26 15.2557 -12.4043 13.9927 -3931.77 ENERGY: 614 250.8213 736.2822 1693.7006 31.9242 -234832.6079 19283.1160 48.7044 0.0000 0.0000 -212788.0591 0.0000 -212788.0591 -212788.0591 0.0000 16369.7462 -3637.3321 601161.1795 16369.7462 -3637.3321 LINE MINIMIZER BRACKET: DX 0.000347002 0.000331037 DU -14.7099 13.4293 DUDX -83939.1 -1331.58 78327.2 PRESSURE: 615 16343.2 -104.166 174.307 -99.5974 16369.4 -39.0582 99.9801 -10.1147 16397.1 GPRESSURE: 615 -3395.99 -61.7671 88.078 -58.8051 -3583.87 16.8442 -12.148 14.7317 -3933.53 ENERGY: 615 252.9113 737.2583 1693.7831 32.0390 -234836.6854 19284.0202 48.7042 0.0000 0.0000 -212787.9693 0.0000 -212787.9693 -212787.9693 0.0000 16369.9069 -3637.7956 601161.1795 16369.9069 -3637.7956 LINE MINIMIZER BRACKET: DX 0.000347002 3.31037e-05 DU -14.7099 0.0898283 DUDX -83939.1 -1331.58 6597.91 PRESSURE: 616 16342.9 -104.433 173.944 -99.8831 16368.7 -39.9971 99.6201 -11.1047 16397.6 GPRESSURE: 616 -3395.98 -61.9768 87.6435 -59.0047 -3584.19 15.5275 -12.3613 14.1231 -3932.06 ENERGY: 616 251.1553 736.4387 1693.7138 31.9423 -234833.2878 19283.2548 48.7044 0.0000 0.0000 -212788.0784 0.0000 -212788.0784 -212788.0784 0.0000 16369.7703 -3637.4095 601161.1795 16369.7703 -3637.4095 LINE MINIMIZER BRACKET: DX 5.44858e-06 2.76552e-05 DU -0.0192924 0.109121 DUDX -1331.58 -26.1304 6597.91 LINE MINIMIZER REDUCING GRADIENT FROM 230749 TO 230.749 PRESSURE: 617 16354.9 -99.0529 174.49 -94.1127 16366.5 -53.9716 100.357 -23.4938 16400.5 GPRESSURE: 617 -3389.92 -65.7168 76.0891 -60.1424 -3597.85 1.44376 -10.9728 -3.84923 -3931.87 ENERGY: 617 224.5720 734.5591 1692.7257 29.0379 -234936.1716 19304.0081 48.6412 0.0000 0.0000 -212902.6276 0.0000 -212902.6276 -212902.6276 0.0000 16373.9872 -3639.8803 601161.1795 16373.9872 -3639.8803 PRESSURE: 618 16365.6 -97.129 175.694 -91.7993 16361.6 -64.6565 101.756 -32.5967 16403.9 GPRESSURE: 618 -3385.14 -72.4671 64.3452 -65.1019 -3613.87 -10.3106 -9.58362 -19.5885 -3938.82 ENERGY: 618 252.6423 771.7778 1697.8204 39.4943 -235030.5605 19338.7137 48.6441 0.0000 0.0000 -212881.4678 0.0000 -212881.4678 -212881.4678 0.0000 16377.0355 -3645.9433 601161.1795 16377.0355 -3645.9433 LINE MINIMIZER BRACKET: DX 0.000786541 0.000786541 DU -114.549 21.1598 DUDX -230749 -60658 110768 PRESSURE: 619 16358.7 -98.0047 174.836 -92.9291 16365.1 -58.0246 100.771 -26.9996 16401.6 GPRESSURE: 619 -3388.18 -67.7523 71.9843 -61.4483 -3603.13 -2.85509 -10.5599 -9.57685 -3933.41 ENERGY: 619 228.1294 742.9129 1693.7753 31.0432 -234969.8030 19314.4176 48.6347 0.0000 0.0000 -212910.8897 0.0000 -212910.8897 -212910.8897 0.0000 16375.1568 -3641.5745 601161.1795 16375.1568 -3641.5745 LINE MINIMIZER BRACKET: DX 0.000272441 0.0005141 DU -8.26216 29.4219 DUDX -60658 -1431.17 110768 PRESSURE: 620 16359.4 -97.861 174.915 -92.7616 16364.8 -58.742 100.862 -27.6167 16401.8 GPRESSURE: 620 -3385.62 -70.3071 71.0196 -61.8118 -3610.35 0.943165 -10.0899 -10.6763 -3935.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 229.5352 745.0362 1694.0582 31.6089 -234976.0513 19316.5697 48.6344 0.0000 0.0000 -212910.6087 0.0000 -212910.6087 -212910.6087 0.0000 16375.3589 -3643.9446 601161.1795 16375.3589 -3643.9446 LINE MINIMIZER BRACKET: DX 0.000272441 5.141e-05 DU -8.26216 0.281064 DUDX -60658 -1431.17 9801.38 PRESSURE: 621 16358.8 -97.9896 174.841 -92.912 16365.1 -58.098 100.777 -27.0622 16401.6 GPRESSURE: 621 -3385.91 -69.9208 71.71 -61.5309 -3609.41 1.64409 -10.1787 -9.73538 -3935.51 ENERGY: 621 228.2644 743.1246 1693.8034 31.0990 -234970.4809 19314.6359 48.6347 0.0000 0.0000 -212910.9188 0.0000 -212910.9188 -212910.9188 0.0000 16375.1726 -3643.6105 601161.1795 16375.1726 -3643.6105 LINE MINIMIZER BRACKET: DX 5.33295e-06 4.60771e-05 DU -0.0291118 0.310176 DUDX -1431.17 -268.061 9801.38 PRESSURE: 622 16358.9 -97.9741 174.864 -92.8937 16365.1 -58.168 100.8 -27.1246 16401.7 GPRESSURE: 622 -3385.87 -69.9578 71.6522 -61.5496 -3609.51 1.56793 -10.153 -9.83533 -3935.53 ENERGY: 622 228.3830 743.3097 1693.8279 31.1478 -234971.0223 19314.8340 48.6347 0.0000 0.0000 -212910.8852 0.0000 -212910.8852 -212910.8852 0.0000 16375.1970 -3643.6384 601161.1795 16375.1970 -3643.6384 LINE MINIMIZER BRACKET: DX 5.33295e-06 4.60771e-06 DU -0.0291118 0.0336859 DUDX -1431.17 -268.061 739.489 PRESSURE: 623 16358.8 -97.9847 174.848 -92.9063 16365.1 -58.1044 100.784 -27.0682 16401.6 GPRESSURE: 623 -3385.89 -69.9202 71.709 -61.5299 -3609.41 1.63785 -10.1701 -9.74283 -3935.51 ENERGY: 623 228.2762 743.1431 1693.8058 31.1039 -234970.5054 19314.6592 48.6347 0.0000 0.0000 -212910.8825 0.0000 -212910.8825 -212910.8825 0.0000 16375.1836 -3643.6052 601161.1795 16375.1836 -3643.6052 LINE MINIMIZER BRACKET: DX 5.33295e-06 4.60771e-07 DU -0.0291118 0.0363052 DUDX -1431.17 -268.061 -166.858 PRESSURE: 624 16358.8 -97.9893 174.841 -92.912 16365.1 -58.098 100.777 -27.0622 16401.6 GPRESSURE: 624 -3385.91 -69.9205 71.7097 -61.5308 -3609.41 1.64415 -10.1787 -9.73545 -3935.51 ENERGY: 624 228.2644 743.1246 1693.8034 31.0990 -234970.4810 19314.6358 48.6347 0.0000 0.0000 -212910.9190 0.0000 -212910.9190 -212910.9190 0.0000 16375.1725 -3643.6106 601161.1795 16375.1725 -3643.6106 LINE MINIMIZER REDUCING GRADIENT FROM 153763 TO 153.763 PRESSURE: 625 16373.9 -92.3139 177.709 -86.8609 16376.9 -43.9645 103.925 -11.6104 16461.5 GPRESSURE: 625 -3376.07 -61.2481 79.7057 -58.9494 -3602.02 23.1023 -5.89211 4.87168 -3875.28 ENERGY: 625 232.8636 724.8289 1691.7309 27.6937 -235062.4436 19336.1526 48.6021 0.0000 0.0000 -213000.5717 0.0000 -213000.5717 -213000.5717 0.0000 16404.1171 -3617.7907 601161.1795 16404.1171 -3617.7907 PRESSURE: 626 16387 -89.7949 181.643 -83.9656 16383.3 -28.9179 108.142 4.75564 16521.1 GPRESSURE: 626 -3368.98 -56.9014 88.1151 -60.8204 -3600.14 42.8019 -1.24858 18.066 -3817.85 ENERGY: 626 289.6317 732.8080 1692.6766 30.9034 -235148.9138 19365.7824 48.6228 0.0000 0.0000 -212988.4889 0.0000 -212988.4889 -212988.4889 0.0000 16430.4499 -3595.6547 601161.1795 16430.4499 -3595.6547 LINE MINIMIZER BRACKET: DX 0.000915879 0.000915879 DU -89.6527 12.0828 DUDX -153763 -42246.5 67424.9 PRESSURE: 627 16379.1 -90.9761 179.087 -85.3787 16379.9 -38.3521 105.412 -5.49491 16484.2 GPRESSURE: 627 -3373.06 -59.054 82.8581 -59.1031 -3600.61 30.7841 -4.15582 10.0628 -3853.16 ENERGY: 627 248.2905 724.8547 1691.7419 28.1186 -235096.0653 19346.4570 48.6037 0.0000 0.0000 -213007.9990 0.0000 -213007.9990 -213007.9990 0.0000 16414.4396 -3608.9426 601161.1795 16414.4396 -3608.9426 LINE MINIMIZER BRACKET: DX 0.000348966 0.000566913 DU -7.42726 19.5101 DUDX -42246.5 -230.582 67424.9 PRESSURE: 628 16380 -90.8087 179.334 -85.1885 16380.3 -37.4192 105.675 -4.48146 16487.9 GPRESSURE: 628 -3372.6 -58.763 83.3865 -59.1992 -3600.47 32.0169 -3.8649 10.8931 -3849.59 ENERGY: 628 251.5172 725.2170 1691.7842 28.2794 -235101.4554 19348.2464 48.6047 0.0000 0.0000 -213007.8065 0.0000 -213007.8065 -213007.8065 0.0000 16416.0823 -3607.5538 601161.1795 16416.0823 -3607.5538 LINE MINIMIZER BRACKET: DX 0.000348966 5.66913e-05 DU -7.42726 0.192492 DUDX -42246.5 -230.582 6580.33 PRESSURE: 629 16379.2 -90.9562 179.111 -85.3579 16380 -38.2563 105.437 -5.39152 16484.6 GPRESSURE: 629 -3373.01 -59.0225 82.9104 -59.1115 -3600.6 30.9096 -4.12823 10.1491 -3852.79 ENERGY: 629 248.6040 724.8862 1691.7456 28.1335 -235096.6055 19346.6387 48.6038 0.0000 0.0000 -213007.9936 0.0000 -213007.9936 -213007.9936 0.0000 16414.6067 -3608.8011 601161.1795 16414.6067 -3608.8011 LINE MINIMIZER BRACKET: DX 0.000348966 5.66913e-06 DU -7.42726 0.00535457 DUDX -42246.5 -230.582 450.413 PRESSURE: 630 16379.2 -90.9771 179.095 -85.3811 16379.9 -38.3387 105.419 -5.481 16484.3 GPRESSURE: 630 -3373.04 -59.0518 82.872 -59.1088 -3600.61 30.8002 -4.15008 10.0758 -3853.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 248.3217 724.8575 1691.7423 28.1200 -235096.0885 19346.4817 48.6037 0.0000 0.0000 -213007.9616 0.0000 -213007.9616 -213007.9616 0.0000 16414.4649 -3608.9194 601161.1795 16414.4649 -3608.9194 LINE MINIMIZER BRACKET: DX 0.000348966 5.66913e-07 DU -7.42726 0.0374052 DUDX -42246.5 -230.582 -162.893 PRESSURE: 631 16379.1 -90.9759 179.087 -85.3786 16379.9 -38.3519 105.412 -5.4947 16484.2 GPRESSURE: 631 -3373.06 -59.0538 82.8581 -59.103 -3600.61 30.7843 -4.15571 10.0631 -3853.16 ENERGY: 631 248.2904 724.8543 1691.7419 28.1186 -235096.0664 19346.4569 48.6037 0.0000 0.0000 -213008.0005 0.0000 -213008.0005 -213008.0005 0.0000 16414.4397 -3608.9424 601161.1795 16414.4397 -3608.9424 LINE MINIMIZER REDUCING GRADIENT FROM 191729 TO 191.729 PRESSURE: 632 16394.7 -94.0172 176.386 -88.0204 16385.8 -41.4292 102.992 -7.41707 16439.7 GPRESSURE: 632 -3363.08 -60.7368 83.6627 -66.1461 -3603.37 28.6521 -6.15563 7.04454 -3906.89 ENERGY: 632 227.5259 722.8210 1691.5401 29.6020 -235185.8860 19371.7721 48.6139 0.0000 0.0000 -213094.0110 0.0000 -213094.0110 -213094.0110 0.0000 16406.7336 -3624.4451 601161.1795 16406.7336 -3624.4451 PRESSURE: 633 16411.1 -97.1282 173.1 -90.7316 16385.5 -43.6115 99.9894 -8.44757 16395.7 GPRESSURE: 633 -3351.93 -62.6644 83.8795 -73.499 -3611.7 26.7038 -8.4688 4.1188 -3963.52 ENERGY: 633 240.5208 743.2060 1693.4269 34.5517 -235271.1435 19403.2073 48.6541 0.0000 0.0000 -213107.5767 0.0000 -213107.5767 -213107.5767 0.0000 16397.4230 -3642.3833 601161.1795 16397.4230 -3642.3833 PRESSURE: 634 16428.4 -100.233 169.212 -93.4347 16379.2 -45.0185 96.3847 -8.69753 16352.1 GPRESSURE: 634 -3339.46 -64.5793 83.2247 -81.0551 -3625.15 25.4965 -11.3529 1.83059 -4023.25 ENERGY: 634 288.2158 785.2567 1697.7099 42.4131 -235351.7446 19441.0043 48.7242 0.0000 0.0000 -213048.4206 0.0000 -213048.4206 -213048.4206 0.0000 16386.5826 -3662.6169 601161.1795 16386.5826 -3662.6169 LINE MINIMIZER BRACKET: DX 0.000637116 0.000637116 DU -13.5657 59.156 DUDX -78326.1 36142.9 150829 PRESSURE: 635 16405.9 -96.155 174.193 -89.8844 16386.2 -43.0262 100.994 -8.22294 16409.5 GPRESSURE: 635 -3355.55 -62.0461 83.8661 -71.1494 -3608.46 27.3216 -7.71002 4.9823 -3945.33 ENERGY: 635 232.7005 734.2211 1692.5903 32.6224 -235244.7596 19392.6445 48.6382 0.0000 0.0000 -213111.3425 0.0000 -213111.3425 -213111.3425 0.0000 16400.5416 -3636.4440 601161.1795 16400.5416 -3636.4440 LINE MINIMIZER BRACKET: DX 0.000436654 0.000200463 DU -17.3315 3.76583 DUDX -78326.1 -256.466 36142.9 PRESSURE: 636 16406.4 -96.256 174.087 -89.9717 16386.2 -43.0968 100.897 -8.2576 16408.1 GPRESSURE: 636 -3355.2 -62.1125 83.8677 -71.384 -3608.76 27.2531 -7.78079 4.88542 -3947.13 ENERGY: 636 233.3245 735.0009 1692.6624 32.7978 -235247.4391 19393.6705 48.6397 0.0000 0.0000 -213111.3434 0.0000 -213111.3434 -213111.3434 0.0000 16400.2308 -3637.0298 601161.1795 16400.2308 -3637.0298 LINE MINIMIZER BRACKET: DX 2.00463e-05 0.000180417 DU -0.000944288 3.76677 DUDX -256.466 3352.81 36142.9 LINE MINIMIZER REDUCING GRADIENT FROM 158118 TO 158.118 PRESSURE: 637 16437.3 -97.2474 173.308 -90.4 16413.2 -48.0705 100.267 -11.7191 16457.9 GPRESSURE: 637 -3341.99 -64.1225 81.4826 -72.425 -3598.05 32.1709 -7.71229 -1.14489 -3896.73 ENERGY: 637 225.2067 733.0853 1689.2161 28.2409 -235367.9916 19428.9600 48.6990 0.0000 0.0000 -213214.5838 0.0000 -213214.5838 -213214.5838 0.0000 16436.1376 -3612.2560 601161.1795 16436.1376 -3612.2560 PRESSURE: 638 16469.8 -98.0594 172.196 -90.6485 16437.5 -48.4886 99.3045 -10.6246 16507 GPRESSURE: 638 -3326.92 -65.8435 79.7977 -73.7997 -3589.44 41.141 -7.96403 -2.95347 -3849.66 ENERGY: 638 257.2921 751.3884 1689.9631 30.8635 -235480.6193 19473.9227 48.8109 0.0000 0.0000 -213228.3787 0.0000 -213228.3787 -213228.3787 0.0000 16471.4536 -3588.6709 601161.1795 16471.4536 -3588.6709 PRESSURE: 639 16504.3 -98.7581 171.063 -90.7831 16459.6 -44.3892 98.3224 -5.01249 16555.2 GPRESSURE: 639 -3309.3 -67.0281 79.3038 -75.4546 -3582.38 54.3356 -8.26923 -0.538338 -3805.45 ENERGY: 639 330.0663 790.4751 1694.5142 39.3957 -235585.0695 19529.0756 48.9754 0.0000 0.0000 -213152.5672 0.0000 -213152.5672 -213152.5672 0.0000 16506.3720 -3565.7096 601161.1795 16506.3720 -3565.7096 LINE MINIMIZER BRACKET: DX 0.000935571 0.000935571 DU -13.7949 75.8115 DUDX -62137 34012.5 129726 PRESSURE: 640 16458.3 -97.8144 172.63 -90.5997 16429.3 -48.8692 99.6879 -11.5329 16490 GPRESSURE: 640 -3332.52 -64.7579 78.2524 -70.3398 -3587.95 35.6374 -2.90777 -2.59637 -3861.97 TIMING: 640 CPU: 2.37125, 0.00342805/step Wall: 2.37125, 0.00342805/step, 0.00129504 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 241.4890 742.6486 1689.2268 29.1900 -235442.2044 19457.1027 48.7659 0.0000 0.0000 -213233.7814 0.0000 -213233.7814 -213233.7814 0.0000 16459.1903 -3594.1476 601161.1795 16459.1903 -3594.1476 LINE MINIMIZER BRACKET: DX 0.00060925 0.000326321 DU -19.1977 5.40277 DUDX -62137 276.829 34012.5 PRESSURE: 641 16456.2 -97.7646 172.692 -90.5865 16427.7 -48.8719 99.7405 -11.6333 16486.8 GPRESSURE: 641 -3333.53 -64.6529 78.346 -70.2525 -3588.49 35.026 -2.89882 -2.5095 -3865.01 ENERGY: 641 239.0887 741.3066 1689.1472 28.9676 -235434.9887 19454.1011 48.7582 0.0000 0.0000 -213233.6194 0.0000 -213233.6194 -213233.6194 0.0000 16456.8860 -3595.6794 601161.1795 16456.8860 -3595.6794 LINE MINIMIZER BRACKET: DX 6.0925e-05 0.000326321 DU -0.162086 5.40277 DUDX -5988.99 276.829 34012.5 PRESSURE: 642 16458.1 -97.8142 172.63 -90.602 16429.2 -48.864 99.6874 -11.5383 16489.6 GPRESSURE: 642 -3332.62 -64.7539 78.2557 -70.3361 -3587.98 35.5818 -2.91204 -2.58336 -3862.28 ENERGY: 642 241.2412 742.5104 1689.2181 29.1665 -235441.4618 19456.8044 48.7651 0.0000 0.0000 -213233.7561 0.0000 -213233.7561 -213233.7561 0.0000 16458.9659 -3594.2944 601161.1795 16458.9659 -3594.2944 LINE MINIMIZER BRACKET: DX 6.0925e-06 0.000326321 DU -0.0253292 5.40277 DUDX -349.955 276.829 34012.5 PRESSURE: 643 16458.3 -97.8215 172.631 -90.6071 16429.3 -48.8632 99.6894 -11.5283 16489.9 GPRESSURE: 643 -3332.53 -64.7656 78.2549 -70.3472 -3587.94 35.6398 -2.90785 -2.58992 -3862 ENERGY: 643 241.4641 742.6347 1689.2259 29.1876 -235442.1058 19457.0755 48.7658 0.0000 0.0000 -213233.7521 0.0000 -213233.7521 -213233.7521 0.0000 16459.1731 -3594.1561 601161.1795 16459.1731 -3594.1561 LINE MINIMIZER BRACKET: DX 6.0925e-07 0.000326321 DU -0.0293316 5.40277 DUDX 213.608 276.829 34012.5 PRESSURE: 644 16458.3 -97.8145 172.63 -90.5998 16429.3 -48.8688 99.6879 -11.5329 16490 GPRESSURE: 644 -3332.52 -64.7578 78.2524 -70.3398 -3587.95 35.6378 -2.9077 -2.5963 -3861.97 ENERGY: 644 241.4889 742.6486 1689.2268 29.1900 -235442.2021 19457.1026 48.7659 0.0000 0.0000 -213233.7794 0.0000 -213233.7794 -213233.7794 0.0000 16459.1902 -3594.1477 601161.1795 16459.1902 -3594.1477 LINE MINIMIZER REDUCING GRADIENT FROM 195223 TO 195.223 PRESSURE: 645 16487.4 -91.0443 169.574 -83.4056 16453.9 -52.2231 96.9434 -12.7846 16501.3 GPRESSURE: 645 -3324.43 -55.6989 76.348 -65.1764 -3587.86 25.2368 -1.59098 -1.14011 -3873.64 ENERGY: 645 234.3207 738.7680 1689.9635 31.8652 -235608.6007 19522.9102 48.8692 0.0000 0.0000 -213341.9039 0.0000 -213341.9039 -213341.9039 0.0000 16480.8678 -3595.3074 601161.1795 16480.8678 -3595.3074 PRESSURE: 646 16516 -89.8041 166.041 -81.743 16469.7 -50.0567 93.7228 -8.51801 16514.7 GPRESSURE: 646 -3316.59 -51.1311 76.2346 -65.7948 -3593.63 17.1912 -0.0173101 3.0295 -3890.66 ENERGY: 646 326.3453 778.6780 1694.3196 39.0515 -235760.0897 19606.3589 49.0522 0.0000 0.0000 -213266.2842 0.0000 -213266.2842 -213266.2842 0.0000 16500.1038 -3600.2975 601161.1795 16500.1038 -3600.2975 LINE MINIMIZER BRACKET: DX 0.0010237 0.0010237 DU -108.125 75.6197 DUDX -195223 -14859.3 164302 PRESSURE: 647 16490.3 -90.6863 169.248 -83.0067 16455.8 -52.2304 96.6489 -12.5805 16502.5 GPRESSURE: 647 -3323.64 -55.0368 76.2522 -64.9956 -3588.18 24.3066 -1.45432 -0.835976 -3875.09 ENERGY: 647 239.0573 740.7323 1690.2322 32.3854 -235624.4687 19530.4415 48.8840 0.0000 0.0000 -213342.7360 0.0000 -213342.7360 -213342.7360 0.0000 16482.8861 -3595.6376 601161.1795 16482.8861 -3595.6376 LINE MINIMIZER BRACKET: DX 0.00010237 0.000921327 DU -0.83212 76.4518 DUDX -14859.3 2802.85 164302 PRESSURE: 648 16490 -90.7345 169.293 -83.0601 16455.6 -52.2259 96.6901 -12.6048 16502.3 GPRESSURE: 648 -3323.75 -55.1187 76.2642 -65.022 -3588.13 24.4245 -1.46803 -0.872233 -3874.89 ENERGY: 648 238.3914 740.4525 1690.1956 32.3161 -235622.4224 19529.4640 48.8820 0.0000 0.0000 -213342.7208 0.0000 -213342.7208 -213342.7208 0.0000 16482.6291 -3595.5899 601161.1795 16482.6291 -3595.5899 LINE MINIMIZER BRACKET: DX 1.31239e-05 0.000921327 DU -0.0151523 76.4518 DUDX 492.447 2802.85 164302 PRESSURE: 649 16490.3 -90.6861 169.248 -83.0067 16455.8 -52.2302 96.6488 -12.5805 16502.5 GPRESSURE: 649 -3323.64 -55.0366 76.2519 -64.9956 -3588.19 24.3068 -1.45447 -0.835967 -3875.09 ENERGY: 649 239.0573 740.7322 1690.2322 32.3854 -235624.4691 19530.4414 48.8840 0.0000 0.0000 -213342.7365 0.0000 -213342.7365 -213342.7365 0.0000 16482.8858 -3595.6378 601161.1795 16482.8858 -3595.6378 LINE MINIMIZER REDUCING GRADIENT FROM 212007 TO 212.007 PRESSURE: 650 16533.1 -82.202 176.633 -74.3867 16506.9 -45.6761 104.295 -4.17186 16553.1 GPRESSURE: 650 -3291.32 -39.2801 95.6273 -62.48 -3552.87 27.8847 8.97744 6.67183 -3849.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 234.5390 725.7401 1689.3615 32.2614 -235786.8298 19597.1941 48.9891 0.0000 0.0000 -213458.7446 0.0000 -213458.7446 -213458.7446 0.0000 16531.0165 -3564.6726 601161.1795 16531.0165 -3564.6726 PRESSURE: 651 16574.7 -78.7791 182.115 -70.8291 16556.2 -38.7461 110.038 4.61202 16605.4 GPRESSURE: 651 -3258.55 -28.6301 110.903 -65.9043 -3519.16 27.2669 13.7087 10.9694 -3826.52 ENERGY: 651 285.6488 744.6519 1693.8864 40.8157 -235936.3617 19678.3164 49.1447 0.0000 0.0000 -213443.8977 0.0000 -213443.8977 -213443.8977 0.0000 16578.7722 -3534.7452 601161.1795 16578.7722 -3534.7452 LINE MINIMIZER BRACKET: DX 0.000851971 0.000851971 DU -116.008 14.8469 DUDX -212007 -59763.4 92335.1 PRESSURE: 652 16549.4 -80.2913 178.982 -72.4243 16526.1 -43.061 106.746 -0.837419 16573.1 GPRESSURE: 652 -3278.68 -34.5424 102.081 -63.0739 -3539.62 28.1276 11.5452 8.72701 -3840.62 ENERGY: 652 247.8671 728.9896 1690.4301 34.3416 -235846.2277 19626.8357 49.0434 0.0000 0.0000 -213468.7204 0.0000 -213468.7204 -213468.7204 0.0000 16549.5254 -3552.9730 601161.1795 16549.5254 -3552.9730 LINE MINIMIZER BRACKET: DX 0.000329814 0.000522157 DU -9.97572 24.8226 DUDX -59763.4 -921.942 92335.1 PRESSURE: 653 16551.9 -80.0507 179.335 -72.1749 16529.2 -42.6289 107.115 -0.292668 16576.3 GPRESSURE: 653 -3276.69 -33.8581 103.049 -63.2459 -3537.55 28.1235 11.874 9.01657 -3839.19 ENERGY: 653 250.7334 729.9793 1690.6768 34.8039 -235855.4842 19631.7286 49.0526 0.0000 0.0000 -213468.5095 0.0000 -213468.5095 -213468.5095 0.0000 16552.4422 -3551.1437 601161.1795 16552.4422 -3551.1437 LINE MINIMIZER BRACKET: DX 0.000329814 5.22157e-05 DU -9.97572 0.210855 DUDX -59763.4 -921.942 8417.75 PRESSURE: 654 16549.6 -80.2574 179.014 -72.3902 16526.4 -43.004 106.778 -0.769935 16573.4 GPRESSURE: 654 -3278.49 -34.4628 102.171 -63.0848 -3539.42 28.144 11.5744 8.7704 -3840.47 ENERGY: 654 248.1445 729.0824 1690.4538 34.3860 -235847.1805 19627.3218 49.0443 0.0000 0.0000 -213468.7477 0.0000 -213468.7477 -213468.7477 0.0000 16549.8122 -3552.7945 601161.1795 16549.8122 -3552.7945 LINE MINIMIZER BRACKET: DX 5.22157e-06 4.69941e-05 DU -0.027381 0.238236 DUDX -921.942 11.0144 8417.75 LINE MINIMIZER REDUCING GRADIENT FROM 179057 TO 179.057 PRESSURE: 655 16588.9 -82.1337 170.924 -74.3137 16558.7 -40.1008 98.8516 3.55122 16645.4 GPRESSURE: 655 -3251.24 -39.0362 88.7148 -67.1026 -3522.71 21.6171 -7.0593 7.13811 -3781.35 ENERGY: 655 231.3798 725.5307 1689.4914 32.1736 -235996.4465 19694.5901 49.1733 0.0000 0.0000 -213574.1076 0.0000 -213574.1076 -213574.1076 0.0000 16597.6787 -3518.4353 601161.1795 16597.6787 -3518.4353 PRESSURE: 656 16629 -85.7405 161.275 -77.9669 16587.5 -34.0048 89.3644 11.063 16716 GPRESSURE: 656 -3224.59 -45.3979 75.3087 -73.4517 -3510.05 16.65 -26.0975 7.22924 -3725.13 ENERGY: 656 271.1598 749.5408 1691.0076 33.7216 -236135.9291 19772.4641 49.3666 0.0000 0.0000 -213568.6686 0.0000 -213568.6686 -213568.6686 0.0000 16644.1647 -3486.5915 601161.1795 16644.1647 -3486.5915 LINE MINIMIZER BRACKET: DX 0.000895386 0.000895386 DU -105.36 5.43902 DUDX -179057 -56369.3 66717.9 PRESSURE: 657 16606.9 -83.5476 166.768 -75.7484 16572.1 -37.7376 94.7689 6.55343 16677.5 GPRESSURE: 657 -3239.12 -41.6882 82.6478 -69.6797 -3516.5 19.1695 -15.6175 6.94683 -3755.65 ENERGY: 657 242.2846 733.0119 1689.8724 32.3814 -236060.6147 19728.3822 49.2526 0.0000 0.0000 -213585.4296 0.0000 -213585.4296 -213585.4296 0.0000 16618.8255 -3503.7535 601161.1795 16618.8255 -3503.7535 LINE MINIMIZER BRACKET: DX 0.000404141 0.000491244 DU -11.322 16.761 DUDX -56369.3 -835.155 66717.9 PRESSURE: 658 16609.1 -83.7455 166.243 -75.9496 16573.7 -37.407 94.2514 6.96092 16681.3 GPRESSURE: 658 -3237.66 -42.0357 81.9111 -70.0265 -3515.79 18.8938 -16.6602 6.94764 -3752.56 ENERGY: 658 244.3994 734.3003 1689.9529 32.4604 -236068.2466 19732.6426 49.2632 0.0000 0.0000 -213585.2279 0.0000 -213585.2279 -213585.2279 0.0000 16621.3804 -3502.0004 601161.1795 16621.3804 -3502.0004 LINE MINIMIZER BRACKET: DX 0.000404141 4.91244e-05 DU -11.322 0.201664 DUDX -56369.3 -835.155 5923.53 PRESSURE: 659 16607.1 -83.5634 166.719 -75.7627 16572.3 -37.7067 94.7217 6.59075 16677.8 GPRESSURE: 659 -3238.98 -41.7184 82.5756 -69.705 -3516.43 19.1367 -15.7166 6.94591 -3755.35 ENERGY: 659 242.4883 733.1370 1689.8801 32.3888 -236061.4057 19728.8082 49.2537 0.0000 0.0000 -213585.4496 0.0000 -213585.4496 -213585.4496 0.0000 16619.0757 -3503.5845 601161.1795 16619.0757 -3503.5845 LINE MINIMIZER BRACKET: DX 4.91244e-06 4.4212e-05 DU -0.02001 0.221674 DUDX -835.155 -159.325 5923.53 LINE MINIMIZER REDUCING GRADIENT FROM 195958 TO 195.958 PRESSURE: 660 16641.7 -86.0682 168.509 -78.4925 16595.4 -41.1413 96.9009 4.57466 16670.2 GPRESSURE: 660 -3223.33 -44.3761 79.0437 -73.0443 -3503.66 14.4034 -22.498 12.0761 -3772.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 235.8333 724.9414 1690.1556 28.5512 -236229.2650 19812.2087 49.4101 0.0000 0.0000 -213688.1646 0.0000 -213688.1646 -213688.1646 0.0000 16635.7641 -3499.6808 601161.1795 16635.7641 -3499.6808 PRESSURE: 661 16676.4 -90.5123 169.309 -83.1631 16610.8 -41.1734 98.091 5.96032 16664.7 GPRESSURE: 661 -3204.53 -54.059 74.493 -81.5075 -3498.05 9.75116 -24.548 14.0334 -3793.75 ENERGY: 661 295.8944 742.2080 1695.2192 33.0353 -236386.2613 19907.2731 49.6306 0.0000 0.0000 -213663.0006 0.0000 -213663.0006 -213663.0006 0.0000 16650.6664 -3498.7754 601161.1795 16650.6664 -3498.7754 LINE MINIMIZER BRACKET: DX 0.000851848 0.000851848 DU -102.715 25.164 DUDX -195958 -45966.5 103335 PRESSURE: 662 16652.2 -87.2235 168.863 -79.7165 16600.9 -41.5003 97.374 4.6463 16668.3 GPRESSURE: 662 -3217.73 -46.9637 77.6985 -75.256 -3501.09 13.1139 -22.9822 12.7509 -3778.47 ENERGY: 662 247.0996 727.4534 1691.1916 29.0555 -236278.2585 19839.8617 49.4704 0.0000 0.0000 -213694.1264 0.0000 -213694.1264 -213694.1264 0.0000 16640.4612 -3499.0963 601161.1795 16640.4612 -3499.0963 LINE MINIMIZER BRACKET: DX 0.00025929 0.000592557 DU -5.96181 31.1258 DUDX -45966.5 -464.082 103335 PRESSURE: 663 16654.6 -87.4904 168.94 -80.0003 16602 -41.5411 97.4772 4.70547 16667.9 GPRESSURE: 663 -3216.43 -47.5801 77.3925 -75.788 -3500.61 12.8024 -23.1001 12.8968 -3779.97 ENERGY: 663 250.5413 728.3676 1691.4921 29.2772 -236289.3044 19846.3421 49.4851 0.0000 0.0000 -213693.7990 0.0000 -213693.7990 -213693.7990 0.0000 16641.5148 -3499.0008 601161.1795 16641.5148 -3499.0008 LINE MINIMIZER BRACKET: DX 0.00025929 5.92557e-05 DU -5.96181 0.327386 DUDX -45966.5 -464.082 9952.14 PRESSURE: 664 16652.5 -87.2448 168.871 -79.741 16601 -41.5193 97.3847 4.63711 16668.2 GPRESSURE: 664 -3217.59 -47.019 77.669 -75.3062 -3501.05 13.0707 -22.9942 12.7496 -3778.62 ENERGY: 664 247.4292 727.5390 1691.2205 29.0758 -236279.3758 19840.5120 49.4719 0.0000 0.0000 -213694.1274 0.0000 -213694.1274 -213694.1274 0.0000 16640.5644 -3499.0873 601161.1795 16640.5644 -3499.0873 LINE MINIMIZER BRACKET: DX 5.92557e-06 5.33302e-05 DU -0.000957667 0.328344 DUDX -464.082 577.123 9952.14 LINE MINIMIZER REDUCING GRADIENT FROM 208849 TO 208.849 PRESSURE: 665 16704.9 -84.3048 168.566 -77.1099 16659.4 -52.5576 97.6143 -4.62447 16745.3 GPRESSURE: 665 -3177.07 -47.3966 81.9618 -76.5512 -3445.83 10.9576 -22.9778 8.23884 -3704.43 ENERGY: 665 232.0651 730.2027 1692.4038 29.2491 -236493.0786 19949.7158 49.7030 0.0000 0.0000 -213809.7391 0.0000 -213809.7391 -213809.7391 0.0000 16703.2181 -3442.4464 601161.1795 16703.2181 -3442.4464 PRESSURE: 666 16761.8 -80.6655 166.499 -73.7816 16715.2 -53.7619 96.0791 -4.0516 16815.7 GPRESSURE: 666 -3130.61 -46.1406 86.0411 -77.407 -3390.65 17.2846 -24.9265 11.0464 -3640.96 ENERGY: 666 301.5304 776.2543 1696.6880 32.8501 -236690.2802 20076.8093 50.0114 0.0000 0.0000 -213756.1367 0.0000 -213756.1367 -213756.1367 0.0000 16764.2578 -3387.4081 601161.1795 16764.2578 -3387.4081 LINE MINIMIZER BRACKET: DX 0.00095519 0.00095519 DU -115.612 53.6024 DUDX -208849 -32062.3 149308 PRESSURE: 667 16714.9 -83.7047 168.344 -76.5673 16669.7 -53.4859 97.488 -5.23015 16758.6 GPRESSURE: 667 -3169.11 -47.3188 82.7132 -76.752 -3435.88 11.4677 -23.157 8.27002 -3692.09 ENERGY: 667 238.3911 735.3107 1692.9328 29.6725 -236530.1618 19971.4048 49.7533 0.0000 0.0000 -213812.6965 0.0000 -213812.6965 -213812.6965 0.0000 16714.3978 -3432.3618 601161.1795 16714.3978 -3432.3618 LINE MINIMIZER BRACKET: DX 0.000173655 0.000781535 DU -2.9574 56.5598 DUDX -32062.3 431.667 149308 PRESSURE: 668 16713.9 -83.7684 168.368 -76.6247 16668.7 -53.4011 97.503 -5.17727 16757.2 GPRESSURE: 668 -3169.92 -47.3298 82.6364 -76.7335 -3436.88 11.406 -23.1344 8.2653 -3693.31 ENERGY: 668 237.6322 734.7329 1692.8742 29.6249 -236526.4697 19969.2073 49.7482 0.0000 0.0000 -213812.6501 0.0000 -213812.6501 -213812.6501 0.0000 16713.2783 -3433.3712 601161.1795 16713.2783 -3433.3712 LINE MINIMIZER BRACKET: DX 1.73655e-05 0.000781535 DU -0.0464267 56.5598 DUDX -2838.05 431.667 149308 PRESSURE: 669 16714.8 -83.7105 168.351 -76.5708 16669.6 -53.4822 97.4936 -5.23057 16758.4 GPRESSURE: 669 -3169.19 -47.3191 82.7072 -76.7474 -3435.99 11.4538 -23.149 8.26466 -3692.23 ENERGY: 669 238.3140 735.2523 1692.9269 29.6677 -236529.8189 19971.1826 49.7528 0.0000 0.0000 -213812.7226 0.0000 -213812.7226 -213812.7226 0.0000 16714.2785 -3432.4702 601161.1795 16714.2785 -3432.4702 LINE MINIMIZER BRACKET: DX 1.5629e-05 1.73655e-06 DU -0.0725675 0.0261408 DUDX -2838.05 104.715 431.667 LINE MINIMIZER REDUCING GRADIENT FROM 203432 TO 203.432 PRESSURE: 670 16779.4 -87.6563 162.641 -80.8163 16704.1 -51.3587 92.4887 -1.1338 16839.7 GPRESSURE: 670 -3120.82 -48.5975 86.0329 -80.6089 -3420.9 14.0301 -25.5449 24.3383 -3624.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 230.9082 736.3931 1691.9536 31.5383 -236785.4521 20109.7658 50.1064 0.0000 0.0000 -213934.7867 0.0000 -213934.7867 -213934.7867 0.0000 16774.3746 -3388.8619 601161.1795 16774.3746 -3388.8619 PRESSURE: 671 16845.4 -91.9276 154.228 -85.385 16734.3 -42.7331 84.7821 9.46297 16921.6 GPRESSURE: 671 -3069.72 -48.4388 87.5141 -85.1597 -3405.88 21.9025 -30.2935 43.5925 -3562.89 ENERGY: 671 322.6424 791.8923 1697.4496 44.1199 -237017.0140 20273.2167 50.6090 0.0000 0.0000 -213837.0841 0.0000 -213837.0841 -213837.0841 0.0000 16833.7597 -3346.1631 601161.1795 16833.7597 -3346.1631 LINE MINIMIZER BRACKET: DX 0.00113037 0.00113037 DU -122.064 97.7026 DUDX -203432 -10686.9 186091 PRESSURE: 672 16785.8 -88.0524 161.951 -81.2423 16707.2 -50.7904 91.8696 -0.367756 16847.9 GPRESSURE: 672 -3115.84 -48.6909 86.2352 -81.0462 -3419.48 14.5772 -25.8755 26.1039 -3618.38 ENERGY: 672 235.5395 739.5230 1692.2311 32.3229 -236809.6688 20124.9267 50.1499 0.0000 0.0000 -213934.9757 0.0000 -213934.9757 -213934.9757 0.0000 16780.3312 -3384.5659 601161.1795 16780.3312 -3384.5659 LINE MINIMIZER BRACKET: DX 0.000113037 0.00101734 DU -0.188986 97.8916 DUDX -10686.9 8605.1 186091 PRESSURE: 673 16783.1 -87.8859 162.249 -81.0621 16705.9 -51.035 92.1376 -0.694727 16844.5 GPRESSURE: 673 -3117.92 -48.6795 86.1316 -80.8791 -3420.1 14.3582 -25.7274 25.3549 -3621.09 ENERGY: 673 233.4725 738.1550 1692.1079 31.9804 -236799.5913 20118.5444 50.1315 0.0000 0.0000 -213935.1995 0.0000 -213935.1995 -213935.1995 0.0000 16777.8279 -3386.3686 601161.1795 16777.8279 -3386.3686 LINE MINIMIZER BRACKET: DX 6.57133e-05 4.7324e-05 DU -0.412795 0.223809 DUDX -10686.9 421.865 8605.1 PRESSURE: 674 16782.7 -87.8525 162.292 -81.027 16705.7 -51.067 92.1765 -0.737986 16844 GPRESSURE: 674 -3118.22 -48.6695 86.1187 -80.8435 -3420.17 14.3287 -25.7047 25.2539 -3621.45 ENERGY: 674 233.1993 737.9726 1692.0917 31.9344 -236798.1738 20117.6638 50.1290 0.0000 0.0000 -213935.1830 0.0000 -213935.1830 -213935.1830 0.0000 16777.4860 -3386.6142 601161.1795 16777.4860 -3386.6142 LINE MINIMIZER BRACKET: DX 6.57133e-06 4.7324e-05 DU -0.0164323 0.223809 DUDX -713.605 421.865 8605.1 PRESSURE: 675 16783.1 -87.8829 162.259 -81.0597 16705.9 -51.0365 92.1469 -0.696499 16844.4 GPRESSURE: 675 -3117.95 -48.6798 86.1354 -80.8761 -3420.1 14.3575 -25.7198 25.3495 -3621.11 ENERGY: 675 233.4451 738.1367 1692.1063 31.9758 -236799.4320 20118.4561 50.1313 0.0000 0.0000 -213935.1807 0.0000 -213935.1807 -213935.1807 0.0000 16777.7986 -3386.3892 601161.1795 16777.7986 -3386.3892 LINE MINIMIZER BRACKET: DX 6.57133e-07 4.7324e-05 DU -0.0187972 0.223809 DUDX 308.328 421.865 8605.1 PRESSURE: 676 16783.1 -87.8859 162.249 -81.0622 16705.9 -51.0352 92.1377 -0.694751 16844.5 GPRESSURE: 676 -3117.92 -48.6795 86.1318 -80.8791 -3420.1 14.358 -25.7274 25.3549 -3621.09 ENERGY: 676 233.4725 738.1550 1692.1079 31.9804 -236799.5912 20118.5444 50.1315 0.0000 0.0000 -213935.1994 0.0000 -213935.1994 -213935.1994 0.0000 16777.8280 -3386.3685 601161.1795 16777.8280 -3386.3685 LINE MINIMIZER REDUCING GRADIENT FROM 192408 TO 192.408 PRESSURE: 677 16867.6 -79.4617 153.485 -72.8509 16797.7 -57.3971 84.1995 -5.6804 16878.2 GPRESSURE: 677 -3058.81 -33.4336 79.0674 -65.2711 -3348.87 3.74588 -33.7916 18.9104 -3621.49 ENERGY: 677 232.8153 726.5773 1690.5550 28.4844 -237045.1944 20251.8197 50.4737 0.0000 0.0000 -214064.4690 0.0000 -214064.4690 -214064.4690 0.0000 16847.8360 -3343.0577 601161.1795 16847.8360 -3343.0577 PRESSURE: 678 16957 -70.7622 145.449 -64.3622 16887.6 -56.7744 76.9888 -3.68012 16912.2 GPRESSURE: 678 -2992.19 -18.9426 73.4287 -50.5775 -3276.97 -2.9518 -41.2695 17.6302 -3622.87 ENERGY: 678 296.8638 754.6522 1693.1548 32.1786 -237269.2720 20404.3973 50.8965 0.0000 0.0000 -214037.1288 0.0000 -214037.1288 -214037.1288 0.0000 16918.9206 -3297.3424 601161.1795 16918.9206 -3297.3424 LINE MINIMIZER BRACKET: DX 0.00107442 0.00107442 DU -129.27 27.3403 DUDX -192408 -47759.8 97598.6 PRESSURE: 679 16896.1 -76.645 150.776 -70.1027 16827.2 -57.9717 81.7575 -5.80913 16889.3 GPRESSURE: 679 -3037.98 -28.6407 77.0306 -60.4071 -3325.52 1.10719 -36.3097 17.9235 -3621.9 ENERGY: 679 246.6170 731.2686 1690.9668 28.9112 -237120.6672 20299.3674 50.6027 0.0000 0.0000 -214072.9334 0.0000 -214072.9334 -214072.9334 0.0000 16870.8603 -3328.4649 601161.1795 16870.8603 -3328.4649 LINE MINIMIZER BRACKET: DX 0.000350473 0.000723942 DU -8.46442 35.8047 DUDX -47759.8 -533.175 97598.6 PRESSURE: 680 16902.1 -76.0676 150.233 -69.5391 16833.2 -57.9966 81.2721 -5.7396 16891.5 GPRESSURE: 680 -3036.4 -29.0933 80.1237 -56.9151 -3312.74 2.75 -35.2206 17.8773 -3628.64 TIMING: 680 CPU: 2.50889, 0.00344095/step Wall: 2.50889, 0.00344095/step, 0.00126168 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 250.3250 732.7752 1691.1053 29.0948 -237135.9972 20309.4515 50.6305 0.0000 0.0000 -214072.6150 0.0000 -214072.6150 -214072.6150 0.0000 16875.6243 -3325.9280 601161.1795 16875.6243 -3325.9280 LINE MINIMIZER BRACKET: DX 0.000350473 7.23942e-05 DU -8.46442 0.318482 DUDX -47759.8 -533.175 9268.05 PRESSURE: 681 16896.7 -76.591 150.718 -70.0514 16827.8 -57.9723 81.7057 -5.79919 16889.5 GPRESSURE: 681 -3040.36 -29.9838 80.473 -57.8099 -3317.1 3.19435 -34.7727 18.0026 -3628.54 ENERGY: 681 246.9746 731.4107 1690.9798 28.9280 -237122.2385 20300.3742 50.6055 0.0000 0.0000 -214072.9657 0.0000 -214072.9657 -214072.9657 0.0000 16871.3276 -3328.6656 601161.1795 16871.3276 -3328.6656 LINE MINIMIZER BRACKET: DX 7.23942e-06 6.51547e-05 DU -0.0322611 0.350743 DUDX -533.175 446.14 9268.05 PRESSURE: 682 16896.7 -76.6 150.724 -70.0596 16827.7 -57.9739 81.7133 -5.80111 16889.4 GPRESSURE: 682 -3040.41 -29.9948 80.4736 -57.8233 -3317.15 3.19436 -34.7657 18.0031 -3628.54 ENERGY: 682 246.9387 731.3964 1690.9785 28.9263 -237122.1027 20300.2708 50.6052 0.0000 0.0000 -214072.9867 0.0000 -214072.9867 -214072.9867 0.0000 16871.2775 -3328.6991 601161.1795 16871.2775 -3328.6991 LINE MINIMIZER BRACKET: DX 6.51547e-06 7.23942e-07 DU -0.0532573 0.0209963 DUDX -533.175 348.357 446.14 PRESSURE: 683 16896.6 -76.6031 150.73 -70.0621 16827.7 -57.9768 81.7177 -5.805 16889.4 GPRESSURE: 683 -3040.43 -30.0008 80.478 -57.8283 -3317.18 3.19868 -34.7609 18.0026 -3628.54 ENERGY: 683 246.9064 731.3835 1690.9774 28.9248 -237121.9156 20300.1819 50.6050 0.0000 0.0000 -214072.9367 0.0000 -214072.9367 -214072.9367 0.0000 16871.2453 -3328.7148 601161.1795 16871.2453 -3328.7148 LINE MINIMIZER BRACKET: DX 6.51547e-07 7.23942e-07 DU -0.0500395 0.0209963 DUDX 260.152 348.357 446.14 PRESSURE: 684 16896.7 -76.6002 150.724 -70.0595 16827.7 -57.9739 81.7132 -5.80122 16889.4 GPRESSURE: 684 -3040.41 -29.995 80.4736 -57.8232 -3317.14 3.19431 -34.7657 18.003 -3628.54 ENERGY: 684 246.9387 731.3964 1690.9785 28.9263 -237122.1027 20300.2708 50.6052 0.0000 0.0000 -214072.9867 0.0000 -214072.9867 -214072.9867 0.0000 16871.2775 -3328.6991 601161.1795 16871.2775 -3328.6991 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 268854 TO 268.854 PRESSURE: 685 16890.6 -93.3623 161.578 -86.8539 16797 -51.3212 92.486 0.714686 16976.4 GPRESSURE: 685 -3054.16 -46.6647 96.5532 -78.7888 -3357.39 10.6467 -19.7177 28.2346 -3532.44 ENERGY: 685 226.1665 709.5567 1689.0136 27.1545 -237138.2540 20292.9260 50.5725 0.0000 0.0000 -214142.8643 0.0000 -214142.8643 -214142.8643 0.0000 16887.9972 -3314.6647 601161.1795 16887.9972 -3314.6647 PRESSURE: 686 16879.9 -112.771 173.613 -106.297 16750.6 -35.9063 104.44 15.9929 17052.4 GPRESSURE: 686 -3073.59 -66.5417 112.649 -103.134 -3414.21 23.3123 -4.67479 43.8803 -3452.22 ENERGY: 686 319.0277 711.0250 1687.9452 26.6809 -237154.0229 20286.5366 50.5846 0.0000 0.0000 -214072.2229 0.0000 -214072.2229 -214072.2229 0.0000 16894.3275 -3313.3378 601161.1795 16894.3275 -3313.3378 LINE MINIMIZER BRACKET: DX 0.000520613 0.000520613 DU -69.8776 70.6414 DUDX -268854 699.481 269691 PRESSURE: 687 16891.4 -91.558 160.445 -85.0464 16800.8 -52.3903 91.3602 -0.340107 16968.2 GPRESSURE: 687 -3052.52 -44.8353 94.9474 -76.5163 -3352.58 9.68975 -21.2264 26.9645 -3541.35 ENERGY: 687 223.1433 710.6801 1689.1725 27.2758 -237136.6319 20293.6206 50.5738 0.0000 0.0000 -214142.1659 0.0000 -214142.1659 -214142.1659 0.0000 16886.8021 -3315.4847 601161.1795 16886.8021 -3315.4847 LINE MINIMIZER BRACKET: DX 5.20613e-05 0.000520613 DU -0.698369 70.6414 DUDX -26394 699.481 269691 PRESSURE: 688 16890.7 -93.1823 161.466 -86.6725 16797.4 -51.431 92.3754 0.6072 16975.6 GPRESSURE: 688 -3053.99 -46.4788 96.3953 -78.554 -3356.89 10.5698 -19.8705 28.1056 -3533.33 ENERGY: 688 225.8034 709.6619 1689.0309 27.1673 -237138.0868 20292.9963 50.5726 0.0000 0.0000 -214142.8545 0.0000 -214142.8545 -214142.8545 0.0000 16887.8867 -3314.7348 601161.1795 16887.8867 -3314.7348 LINE MINIMIZER BRACKET: DX 5.20613e-06 0.000520613 DU -0.00980693 70.6414 DUDX -2124.17 699.481 269691 PRESSURE: 689 16890.6 -93.3394 161.563 -86.8313 16797.1 -51.3465 92.4712 0.689183 16976.3 GPRESSURE: 689 -3054.13 -46.6379 96.5333 -78.7495 -3357.31 10.6461 -19.7433 28.2017 -3532.57 ENERGY: 689 226.1074 709.5740 1689.0177 27.1574 -237138.2178 20292.9344 50.5725 0.0000 0.0000 -214142.8543 0.0000 -214142.8543 -214142.8543 0.0000 16887.9859 -3314.6688 601161.1795 16887.9859 -3314.6688 LINE MINIMIZER BRACKET: DX 7.04857e-07 0.000520613 DU -0.0099893 70.6414 DUDX 207.346 699.481 269691 PRESSURE: 690 16890.6 -93.3644 161.579 -86.856 16797 -51.328 92.4866 0.708286 16976.4 GPRESSURE: 690 -3054.16 -46.6652 96.5559 -78.7796 -3357.38 10.6625 -19.7215 28.2244 -3532.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 226.1558 709.5604 1689.0156 27.1559 -237138.2530 20292.9264 50.5725 0.0000 0.0000 -214142.8664 0.0000 -214142.8664 -214142.8664 0.0000 16887.9991 -3314.6605 601161.1795 16887.9991 -3314.6605 LINE MINIMIZER REDUCING GRADIENT FROM 110816 TO 110.816 PRESSURE: 691 16882.8 -85.5925 160.137 -79.268 16827.1 -41.9171 90.9969 9.72038 16924.6 GPRESSURE: 691 -3074.88 -37.8888 91.8995 -66.2889 -3335.9 19.8838 -22.7111 23.5077 -3608.3 ENERGY: 691 229.1978 698.4459 1688.3724 27.1766 -237197.6515 20280.3445 50.5782 0.0000 0.0000 -214223.5360 0.0000 -214223.5360 -214223.5360 0.0000 16878.1451 -3339.6946 601161.1795 16878.1451 -3339.6946 PRESSURE: 692 16872.8 -79.5579 156.974 -73.4166 16844.8 -28.0148 87.7834 23.2187 16867.2 GPRESSURE: 692 -3099.15 -30.776 85.7923 -55.8519 -3327.54 33.3862 -26.9948 22.3642 -3693.68 ENERGY: 692 305.6361 723.9551 1691.3919 33.1622 -237254.3388 20273.5612 50.6602 0.0000 0.0000 -214175.9720 0.0000 -214175.9720 -214175.9720 0.0000 16861.5856 -3373.4574 601161.1795 16861.5856 -3373.4574 LINE MINIMIZER BRACKET: DX 0.00131677 0.00131677 DU -80.6696 47.564 DUDX -110816 -12369.1 82808.7 PRESSURE: 693 16881.6 -84.7209 159.827 -78.4197 16830 -40.4038 90.6801 11.1807 16917.6 GPRESSURE: 693 -3077.78 -36.8764 91.2142 -64.8419 -3334.07 21.3638 -23.1974 23.1578 -3618.68 ENERGY: 693 234.8834 699.6369 1688.5735 27.6075 -237205.0669 20279.1790 50.5844 0.0000 0.0000 -214224.6023 0.0000 -214224.6023 -214224.6023 0.0000 16876.4064 -3343.5114 601161.1795 16876.4064 -3343.5114 LINE MINIMIZER BRACKET: DX 0.000167941 0.00114883 DU -1.06622 48.6302 DUDX -12369.1 -102.024 82808.7 LINE MINIMIZER REDUCING GRADIENT FROM 157789 TO 157.789 PRESSURE: 694 16872.5 -92.4213 157.566 -86.3193 16807.6 -44.7086 88.4073 6.49178 16925.9 GPRESSURE: 694 -3094.51 -47.1681 80.8616 -72.5229 -3375.86 6.42553 -21.6645 18.7468 -3612.87 ENERGY: 694 229.0847 698.1078 1688.5298 29.2259 -237274.2660 20269.7178 50.6329 0.0000 0.0000 -214308.9671 0.0000 -214308.9671 -214308.9671 0.0000 16868.6283 -3361.0792 601161.1795 16868.6283 -3361.0792 PRESSURE: 695 16863.9 -101.826 155.201 -95.9241 16780.3 -44.3877 86.0303 6.42737 16931.7 GPRESSURE: 695 -3109.95 -58.9692 70.0917 -81.8269 -3421.07 -5.99696 -21.053 16.1713 -3614.88 ENERGY: 695 263.9233 722.2660 1689.7660 32.7394 -237339.4217 20266.1775 50.7049 0.0000 0.0000 -214313.8446 0.0000 -214313.8446 -214313.8446 0.0000 16858.6327 -3381.9675 601161.1795 16858.6327 -3381.9675 PRESSURE: 696 16855.7 -113.03 152.777 -107.327 16748 -39.2771 83.5976 11.1521 16935.1 GPRESSURE: 696 -3124.3 -72.1526 59.1922 -92.5702 -3469.49 -14.9966 -20.8704 16.64 -3625.57 ENERGY: 696 341.0631 770.2923 1692.4672 38.7257 -237400.5106 20268.2907 50.8002 0.0000 0.0000 -214238.8713 0.0000 -214238.8713 -214238.8713 0.0000 16846.2296 -3406.4558 601161.1795 16846.2296 -3406.4558 LINE MINIMIZER BRACKET: DX 0.00078648 0.00078648 DU -4.8775 74.9732 DUDX -57388.9 42357.1 140948 PRESSURE: 697 16867.6 -97.5012 156.24 -91.5128 16792.8 -45.1478 87.0751 5.83607 16929.5 GPRESSURE: 697 -3103.35 -53.6353 74.8698 -77.5546 -3400.88 -0.861776 -21.2558 16.925 -3612.97 ENERGY: 697 243.5520 708.6355 1689.0611 30.9296 -237311.4917 20267.0235 50.6706 0.0000 0.0000 -214321.6194 0.0000 -214321.6194 -214321.6194 0.0000 16863.2999 -3372.3975 601161.1795 16863.2999 -3372.3975 LINE MINIMIZER BRACKET: DX 0.000443463 0.000343017 DU -12.6523 7.77483 DUDX -57388.9 -1305.77 42357.1 PRESSURE: 698 16867.2 -97.9228 156.139 -91.9427 16791.6 -45.1142 86.9745 5.85052 16929.8 GPRESSURE: 698 -3104.02 -54.1629 74.4007 -77.9715 -3402.87 -1.38982 -21.2295 16.823 -3613.1 ENERGY: 698 245.2216 709.7790 1689.1194 31.0896 -237314.3290 20266.8823 50.6738 0.0000 0.0000 -214321.5631 0.0000 -214321.5631 -214321.5631 0.0000 16862.8481 -3373.3276 601161.1795 16862.8481 -3373.3276 LINE MINIMIZER BRACKET: DX 0.000443463 3.43017e-05 DU -12.6523 0.056308 DUDX -57388.9 -1305.77 3045.53 PRESSURE: 699 16867.5 -97.5951 156.226 -91.6094 16792.5 -45.138 87.0616 5.84109 16929.6 GPRESSURE: 699 -3103.5 -53.756 74.7742 -77.6478 -3401.33 -0.972098 -21.2407 16.9008 -3613 ENERGY: 699 243.9149 708.8848 1689.0738 30.9647 -237312.1336 20266.9903 50.6713 0.0000 0.0000 -214321.6338 0.0000 -214321.6338 -214321.6338 0.0000 16863.1966 -3372.6065 601161.1795 16863.1966 -3372.6065 LINE MINIMIZER BRACKET: DX 7.59846e-06 2.67033e-05 DU -0.0143431 0.0706511 DUDX -1305.77 -341.933 3045.53 PRESSURE: 700 16867.5 -97.6236 156.207 -91.638 16792.4 -45.1378 87.0411 5.8421 16929.6 GPRESSURE: 700 -3103.77 -52.9358 76.169 -77.9245 -3401.99 -3.39222 -20.3486 16.0883 -3614.95 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00343212 s/step 0.0198618 days/ns 216.043 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 244.0434 708.9729 1689.0783 30.9771 -237312.3407 20266.9803 50.6716 0.0000 0.0000 -214321.6171 0.0000 -214321.6171 -214321.6171 0.0000 16863.1622 -3373.5717 601161.1795 16863.1622 -3373.5717 LINE MINIMIZER BRACKET: DX 7.59846e-06 2.67033e-06 DU -0.0143431 0.0166246 DUDX -1305.77 -341.933 -3.00038 PRESSURE: 701 16867.5 -97.5951 156.226 -91.6089 16792.5 -45.1384 87.0623 5.84179 16929.6 GPRESSURE: 701 -3103.72 -52.9004 76.2189 -77.8999 -3401.84 -3.34611 -20.3393 16.0951 -3614.94 ENERGY: 701 243.9149 708.8848 1689.0738 30.9647 -237312.1363 20266.9901 50.6713 0.0000 0.0000 -214321.6367 0.0000 -214321.6367 -214321.6367 0.0000 16863.1959 -3373.5011 601161.1795 16863.1959 -3373.5011 LINE MINIMIZER REDUCING GRADIENT FROM 207648 TO 207.648 PRESSURE: 702 16864 -91.2487 156.45 -85.4782 16806.5 -34.7481 87.3084 15.8852 16936.7 GPRESSURE: 702 -3109.42 -46.2948 76.6319 -70.7846 -3392.89 12.9141 -15.8427 25.7413 -3612.2 ENERGY: 702 225.1947 713.0461 1688.2579 30.6866 -237382.1186 20266.2554 50.7083 0.0000 0.0000 -214407.9695 0.0000 -214407.9695 -214407.9695 0.0000 16869.0665 -3371.5040 601161.1795 16869.0665 -3371.5040 PRESSURE: 703 16860.4 -86.6979 156.135 -81.1433 16817.9 -23.3666 87.0157 26.9218 16944.8 GPRESSURE: 703 -3115.08 -41.3531 77.4027 -65.3143 -3386.31 29.2693 -11.194 35.6517 -3608.97 ENERGY: 703 237.2922 728.0205 1688.1619 31.3872 -237447.5019 20270.9434 50.7683 0.0000 0.0000 -214440.9286 0.0000 -214440.9286 -214440.9286 0.0000 16874.3898 -3370.1209 601161.1795 16874.3898 -3370.1209 PRESSURE: 704 16856.6 -83.904 155.338 -78.5659 16826.7 -10.9901 86.2438 38.9517 16953.9 GPRESSURE: 704 -3120.81 -38.1976 78.3064 -61.5918 -3382.33 45.4995 -6.53343 45.6057 -3605.3 ENERGY: 704 280.6594 753.4268 1688.8288 33.0904 -237508.4573 20280.9424 50.8511 0.0000 0.0000 -214420.6585 0.0000 -214420.6585 -214420.6585 0.0000 16879.0820 -3369.4789 601161.1795 16879.0820 -3369.4789 LINE MINIMIZER BRACKET: DX 0.000543439 0.000543439 DU -32.959 20.27 DUDX -110213 -12490.9 85168.3 PRESSURE: 705 16860 -86.2388 156.057 -80.7118 16819.2 -21.8733 86.9423 28.3721 16945.9 GPRESSURE: 705 -3115.8 -40.859 77.4929 -64.7383 -3385.65 31.3153 -10.6137 36.8983 -3608.56 ENERGY: 705 241.0067 730.5986 1688.2021 31.5420 -237455.4187 20271.9045 50.7774 0.0000 0.0000 -214441.3875 0.0000 -214441.3875 -214441.3875 0.0000 16875.0093 -3370.0034 601161.1795 16875.0093 -3370.0034 LINE MINIMIZER BRACKET: DX 6.81661e-05 0.000475273 DU -0.458975 20.729 DUDX -12490.9 -289.213 85168.3 PRESSURE: 706 16859.6 -85.9558 156.005 -80.4481 16820 -20.8197 86.8905 29.394 16946.7 GPRESSURE: 706 -3116.29 -40.5389 77.5712 -64.3737 -3385.23 32.7401 -10.1999 37.7694 -3608.23 ENERGY: 706 243.8894 732.5236 1688.2376 31.6617 -237460.8650 20272.6299 50.7840 0.0000 0.0000 -214441.1389 0.0000 -214441.1389 -214441.1389 0.0000 16875.4432 -3369.9198 601161.1795 16875.4432 -3369.9198 LINE MINIMIZER BRACKET: DX 6.81661e-05 4.75273e-05 DU -0.458975 0.248661 DUDX -12490.9 -289.213 8260.45 PRESSURE: 707 16859.9 -86.2088 156.049 -80.6831 16819.2 -21.7657 86.9333 28.4759 16946 GPRESSURE: 707 -3115.84 -40.8237 77.4987 -64.6989 -3385.61 31.4652 -10.5779 36.9888 -3608.52 ENERGY: 707 241.2841 730.7872 1688.2053 31.5536 -237455.9215 20271.9716 50.7780 0.0000 0.0000 -214441.3416 0.0000 -214441.3416 -214441.3416 0.0000 16875.0589 -3369.9887 601161.1795 16875.0589 -3369.9887 LINE MINIMIZER BRACKET: DX 6.81661e-05 4.75273e-06 DU -0.458975 0.0459381 DUDX -12490.9 -289.213 565.64 PRESSURE: 708 16860 -86.2372 156.059 -80.7106 16819.2 -21.8614 86.944 28.3829 16945.9 GPRESSURE: 708 -3115.81 -40.8548 77.493 -64.735 -3385.65 31.3322 -10.6083 36.9062 -3608.55 ENERGY: 708 241.0343 730.6171 1688.2024 31.5431 -237455.4486 20271.9095 50.7775 0.0000 0.0000 -214441.3648 0.0000 -214441.3648 -214441.3648 0.0000 16875.0157 -3370.0000 601161.1795 16875.0157 -3370.0000 LINE MINIMIZER BRACKET: DX 6.81661e-05 4.75273e-07 DU -0.458975 0.022725 DUDX -12490.9 -289.213 -204.159 PRESSURE: 709 16860 -86.2386 156.057 -80.7118 16819.2 -21.8737 86.9424 28.3723 16945.9 GPRESSURE: 709 -3115.8 -40.8589 77.4928 -64.7384 -3385.65 31.315 -10.6136 36.8985 -3608.56 ENERGY: 709 241.0066 730.5982 1688.2021 31.5420 -237455.4185 20271.9045 50.7774 0.0000 0.0000 -214441.3878 0.0000 -214441.3878 -214441.3878 0.0000 16875.0090 -3370.0036 601161.1795 16875.0090 -3370.0036 LINE MINIMIZER REDUCING GRADIENT FROM 194405 TO 194.405 PRESSURE: 710 16858.6 -82.5807 156.767 -77.3496 16816.2 -29.9455 87.6926 19.9536 16907.6 GPRESSURE: 710 -3122.02 -36.5729 80.8712 -59.8118 -3391.72 26.4529 -1.54905 35.9645 -3645.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 224.8438 725.6203 1687.1345 30.0601 -237529.3778 20284.9018 50.8193 0.0000 0.0000 -214525.9980 0.0000 -214525.9980 -214525.9980 0.0000 16860.7958 -3386.5257 601161.1795 16860.7958 -3386.5257 PRESSURE: 711 16857.7 -80.8387 157.184 -75.9017 16810.2 -37.6789 88.1515 11.8751 16869.2 GPRESSURE: 711 -3127.9 -34.4484 83.8725 -57.1473 -3400.32 20.8078 7.14389 34.4496 -3684.41 ENERGY: 711 238.6586 736.3763 1687.3311 30.7425 -237598.4747 20303.5657 50.8922 0.0000 0.0000 -214550.9082 0.0000 -214550.9082 -214550.9082 0.0000 16845.7012 -3404.2081 601161.1795 16845.7012 -3404.2081 PRESSURE: 712 16856.9 -81.0687 157.465 -76.4273 16801.3 -44.9019 88.4749 4.30689 16830.9 GPRESSURE: 712 -3133.49 -34.4133 86.539 -56.666 -3411.06 14.6736 15.4659 32.6778 -3724.23 ENERGY: 712 282.5619 762.6890 1688.9193 33.3955 -237662.7737 20327.8146 50.9961 0.0000 0.0000 -214516.3973 0.0000 -214516.3973 -214516.3973 0.0000 16829.6828 -3422.9272 601161.1795 16829.6828 -3422.9272 LINE MINIMIZER BRACKET: DX 0.000588757 0.000588757 DU -24.9102 34.5109 DUDX -92865.3 9130.91 110708 PRESSURE: 713 16857.8 -80.9235 157.143 -75.9589 16810.9 -36.9389 88.1083 12.6495 16873.1 GPRESSURE: 713 -3127.32 -34.5624 83.5929 -57.3148 -3399.33 21.462 6.28132 34.6059 -3680.5 ENERGY: 713 235.9288 734.4757 1687.2432 30.5724 -237591.7736 20301.4363 50.8835 0.0000 0.0000 -214551.2337 0.0000 -214551.2337 -214551.2337 0.0000 16847.2525 -3402.3855 601161.1795 16847.2525 -3402.3855 LINE MINIMIZER BRACKET: DX 0.000529881 5.88757e-05 DU -25.2357 0.325431 DUDX -92865.3 -1213.57 9130.91 PRESSURE: 714 16857.8 -80.9154 157.153 -75.9531 16810.8 -37.0221 88.1179 12.5608 16872.7 GPRESSURE: 714 -3127.39 -34.549 83.6285 -57.296 -3399.42 21.3979 6.37164 34.5811 -3680.9 ENERGY: 714 236.1885 734.6465 1687.2509 30.5875 -237592.4670 20301.6490 50.8844 0.0000 0.0000 -214551.2604 0.0000 -214551.2604 -214551.2604 0.0000 16847.0941 -3402.5710 601161.1795 16847.0941 -3402.5710 LINE MINIMIZER BRACKET: DX 5.88757e-06 5.29881e-05 DU -0.0267086 0.35214 DUDX -1213.57 -192.631 9130.91 LINE MINIMIZER REDUCING GRADIENT FROM 174433 TO 174.433 PRESSURE: 715 16870 -84.31 156.482 -79.9117 16827.9 -31.3424 87.2948 17.7579 16921.4 GPRESSURE: 715 -3131.31 -47.99 79.622 -59.516 -3391.86 29.444 4.29368 37.2923 -3637.25 ENERGY: 715 226.1442 716.4093 1685.9174 29.5819 -237690.3647 20330.0094 50.9466 0.0000 0.0000 -214651.3559 0.0000 -214651.3559 -214651.3559 0.0000 16873.0869 -3386.8071 601161.1795 16873.0869 -3386.8071 PRESSURE: 716 16880 -91.253 155.643 -87.4181 16842.2 -22.7339 86.3058 25.8821 16969.8 GPRESSURE: 716 -3137.2 -65.8106 76.6343 -66.187 -3387.94 37.4773 2.42918 40.4619 -3596.01 ENERGY: 716 269.8362 729.2666 1686.9980 32.1017 -237779.6116 20368.2471 51.0590 0.0000 0.0000 -214642.1030 0.0000 -214642.1030 -214642.1030 0.0000 16897.3267 -3373.7164 601161.1795 16897.3267 -3373.7164 LINE MINIMIZER BRACKET: DX 0.000890926 0.000890926 DU -100.096 9.25293 DUDX -174433 -50324.7 71560 PRESSURE: 717 16874.4 -86.7538 156.149 -82.5885 16834.1 -28.1402 86.8991 20.7603 16941.5 GPRESSURE: 717 -3133.5 -54.8582 78.2024 -61.7624 -3389.8 32.7313 3.44533 38.5134 -3619.9 ENERGY: 717 237.8482 717.8764 1686.0877 30.2239 -237728.3893 20344.6664 50.9871 0.0000 0.0000 -214660.6996 0.0000 -214660.6996 -214660.6996 0.0000 16883.3485 -3381.0688 601161.1795 16883.3485 -3381.0688 LINE MINIMIZER BRACKET: DX 0.000369257 0.000521668 DU -9.34371 18.5966 DUDX -50324.7 510.111 71560 PRESSURE: 718 16874 -86.477 156.178 -82.2897 16833.5 -28.4833 86.9357 20.436 16939.5 GPRESSURE: 718 -3133.27 -54.1337 78.3286 -61.5018 -3389.98 32.4049 3.52223 38.387 -3621.63 ENERGY: 718 236.2660 717.4848 1686.0522 30.1332 -237724.6731 20343.1207 50.9826 0.0000 0.0000 -214660.6336 0.0000 -214660.6336 -214660.6336 0.0000 16882.3329 -3381.6248 601161.1795 16882.3329 -3381.6248 LINE MINIMIZER BRACKET: DX 3.69257e-05 0.000521668 DU -0.0660371 18.5966 DUDX -4561.65 510.111 71560 PRESSURE: 719 16874.4 -86.7221 156.151 -82.5542 16834.1 -28.1724 86.9029 20.729 16941.2 GPRESSURE: 719 -3133.5 -54.7752 78.2124 -61.7333 -3389.82 32.7037 3.4526 38.5038 -3620.09 ENERGY: 719 237.6681 717.8302 1686.0836 30.2135 -237728.0203 20344.4970 50.9866 0.0000 0.0000 -214660.7413 0.0000 -214660.7413 -214660.7413 0.0000 16883.2301 -3381.1357 601161.1795 16883.2301 -3381.1357 LINE MINIMIZER BRACKET: DX 3.28282e-05 4.09753e-06 DU -0.107669 0.0416315 DUDX -4561.65 -52.7389 510.111 LINE MINIMIZER REDUCING GRADIENT FROM 153285 TO 153.285 PRESSURE: 720 16899 -84.5652 157.628 -81.3547 16865.1 -38.0998 88.282 10.2821 16949.5 GPRESSURE: 720 -3115.3 -52.9665 74.0329 -64.5522 -3368.45 13.9407 8.03318 25.8187 -3632.5 TIMING: 720 CPU: 2.64576, 0.00342193/step Wall: 2.64576, 0.00342194/step, 0.00121669 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 230.0568 722.8577 1686.3340 28.1656 -237836.5751 20383.4188 51.0374 0.0000 0.0000 -214734.7047 0.0000 -214734.7047 -214734.7047 0.0000 16904.5378 -3372.0841 601161.1795 16904.5378 -3372.0841 PRESSURE: 721 16921.8 -85.1691 158.071 -82.9122 16887.1 -43.9548 88.6259 3.9054 16949.1 GPRESSURE: 721 -3100.21 -57.1301 68.6206 -70.2162 -3354.98 -5.0765 7.6879 12.2019 -3660.83 ENERGY: 721 316.6776 777.1495 1689.6739 30.8047 -237936.8388 20432.4733 51.1678 0.0000 0.0000 -214638.8920 0.0000 -214638.8920 -214638.8920 0.0000 16919.3321 -3372.0062 601161.1795 16919.3321 -3372.0062 LINE MINIMIZER BRACKET: DX 0.00103949 0.00103949 DU -73.9634 95.8127 DUDX -153285 11099.5 171089 PRESSURE: 722 16896.6 -84.6333 157.529 -81.3264 16862.5 -37.3076 88.1915 11.1258 16949.1 GPRESSURE: 722 -3116.93 -52.697 74.4335 -64.1306 -3370.26 15.9311 7.93374 27.2342 -3630.49 ENERGY: 722 226.5156 719.9181 1686.1712 28.1836 -237826.0526 20379.0616 51.0288 0.0000 0.0000 -214735.1737 0.0000 -214735.1737 -214735.1737 0.0000 16902.7107 -3372.5612 601161.1795 16902.7107 -3372.5612 LINE MINIMIZER BRACKET: DX 0.000935539 0.000103949 DU -74.4324 0.468992 DUDX -153285 -5593.36 11099.5 PRESSURE: 723 16897.3 -84.6061 157.555 -81.3249 16863.2 -37.5285 88.2163 10.8896 16949.2 GPRESSURE: 723 -3116.48 -52.7683 74.3133 -64.2365 -3369.75 15.3916 7.95997 26.8456 -3631.02 ENERGY: 723 227.3874 720.6223 1686.2122 28.1753 -237828.9803 20380.2589 51.0311 0.0000 0.0000 -214735.2932 0.0000 -214735.2932 -214735.2932 0.0000 16903.2233 -3372.4166 601161.1795 16903.2233 -3372.4166 LINE MINIMIZER BRACKET: DX 2.87687e-05 7.51801e-05 DU -0.119492 0.588484 DUDX -5593.36 -1074.9 11099.5 PRESSURE: 724 16897.4 -84.6029 157.566 -81.3283 16863.4 -37.592 88.2245 10.823 16949.3 GPRESSURE: 724 -3116.36 -52.7952 74.282 -64.2671 -3369.63 15.2439 7.97231 26.7346 -3631.15 ENERGY: 724 227.6271 720.8125 1686.2234 28.1737 -237829.7362 20380.5741 51.0317 0.0000 0.0000 -214735.2937 0.0000 -214735.2937 -214735.2937 0.0000 16903.3569 -3372.3792 601161.1795 16903.3569 -3372.3792 LINE MINIMIZER BRACKET: DX 7.51801e-06 6.76621e-05 DU -0.000545092 0.589029 DUDX -1074.9 105.3 11099.5 LINE MINIMIZER REDUCING GRADIENT FROM 127198 TO 127.198 PRESSURE: 725 16915.7 -79.1777 156.829 -76.8786 16887.6 -25.1963 87.3216 22.8932 16971.7 GPRESSURE: 725 -3109.03 -44.7018 69.5223 -54.1546 -3357.07 31.3181 8.25787 48.8024 -3624.51 ENERGY: 725 222.6304 711.9671 1687.1827 27.8466 -237931.1473 20414.7507 51.0912 0.0000 0.0000 -214815.6787 0.0000 -214815.6787 -214815.6787 0.0000 16925.0300 -3363.5374 601161.1795 16925.0300 -3363.5374 PRESSURE: 726 16933.6 -73.3033 155.794 -71.982 16908.1 -9.84328 86.1174 37.9175 16988.5 GPRESSURE: 726 -3102.12 -36.5654 66.3662 -44.2624 -3348.63 49.042 9.55104 72.4194 -3626.13 ENERGY: 726 268.6621 727.9350 1691.7295 34.4025 -238026.4764 20456.3560 51.2240 0.0000 0.0000 -214796.1672 0.0000 -214796.1672 -214796.1672 0.0000 16943.4205 -3358.9629 601161.1795 16943.4205 -3358.9629 LINE MINIMIZER BRACKET: DX 0.00102646 0.00102646 DU -80.385 19.5115 DUDX -127198 -29551.9 66855 PRESSURE: 727 16921.2 -77.4419 156.576 -75.4398 16894.2 -20.8319 87.0171 27.1563 16977.4 GPRESSURE: 727 -3106.89 -42.2351 68.4288 -51.1215 -3354.07 36.5571 8.58631 55.8387 -3624.14 ENERGY: 727 231.2907 714.1348 1688.2384 29.0904 -237960.7996 20426.6229 51.1238 0.0000 0.0000 -214820.2986 0.0000 -214820.2986 -214820.2986 0.0000 16930.9688 -3361.7011 601161.1795 16930.9688 -3361.7011 LINE MINIMIZER BRACKET: DX 0.000312329 0.000714127 DU -4.61989 24.1314 DUDX -29551.9 -109.105 66855 LINE MINIMIZER REDUCING GRADIENT FROM 115467 TO 115.467 PRESSURE: 728 16933.4 -81.7496 162.982 -80.5395 16893.3 -20.1552 92.8988 27.6971 17040.7 GPRESSURE: 728 -3108.06 -47.5948 78.3141 -51.5781 -3370.09 34.7988 14.3442 63.4165 -3561.09 ENERGY: 728 232.4079 709.3559 1688.2459 28.0010 -238067.7161 20463.6412 51.1864 0.0000 0.0000 -214894.8778 0.0000 -214894.8778 -214894.8778 0.0000 16955.7801 -3346.4118 601161.1795 16955.7801 -3346.4118 PRESSURE: 729 16946.7 -87.282 168.97 -86.8633 16881 -17.2313 98.3603 30.4827 17104.5 GPRESSURE: 729 -3108.23 -54.5735 87.9222 -53.8535 -3395.91 32.262 20.2335 70.3352 -3501.59 ENERGY: 729 290.3329 737.8353 1690.3070 31.3366 -238167.6052 20508.8443 51.2960 0.0000 0.0000 -214857.6532 0.0000 -214857.6532 -214857.6532 0.0000 16977.3774 -3335.2431 601161.1795 16977.3774 -3335.2431 LINE MINIMIZER BRACKET: DX 0.00113175 0.00113175 DU -74.5792 37.2246 DUDX -115467 -17195.1 79339.8 PRESSURE: 730 16935.6 -82.6173 164.042 -81.543 16891.9 -19.7966 93.8684 28.032 17051.6 GPRESSURE: 730 -3108.17 -48.6761 79.9884 -51.8442 -3373.82 34.4258 15.3518 64.7228 -3550.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 238.2951 711.9339 1688.4384 28.2381 -238085.3992 20470.8188 51.2018 0.0000 0.0000 -214896.4731 0.0000 -214896.4731 -214896.4731 0.0000 16959.7073 -3344.2028 601161.1795 16959.7073 -3344.2028 LINE MINIMIZER BRACKET: DX 0.00019427 0.000937481 DU -1.59533 38.82 DUDX -17195.1 -591.339 79339.8 PRESSURE: 731 16936.7 -83.0436 164.551 -82.0345 16891.2 -19.619 94.3334 28.198 17056.9 GPRESSURE: 731 -3108.19 -49.215 80.795 -51.9862 -3375.71 34.2403 15.8389 65.3139 -3545.62 ENERGY: 731 241.7439 713.4986 1688.5617 28.4047 -238093.8296 20474.3720 51.2098 0.0000 0.0000 -214896.0388 0.0000 -214896.0388 -214896.0388 0.0000 16961.5778 -3343.1752 601161.1795 16961.5778 -3343.1752 LINE MINIMIZER BRACKET: DX 0.00019427 9.37481e-05 DU -1.59533 0.4343 DUDX -17195.1 -591.339 7473.91 PRESSURE: 732 16935.7 -82.6569 164.089 -81.5904 16891.9 -19.7771 93.9112 28.0512 17052.1 GPRESSURE: 732 -3108.17 -48.7296 80.068 -51.8535 -3374.01 34.4104 15.3949 64.7868 -3550.12 ENERGY: 732 238.6223 712.0803 1688.4500 28.2532 -238086.2330 20471.1741 51.2026 0.0000 0.0000 -214896.4505 0.0000 -214896.4505 -214896.4505 0.0000 16959.8979 -3344.0976 601161.1795 16959.8979 -3344.0976 LINE MINIMIZER BRACKET: DX 0.00019427 9.37481e-06 DU -1.59533 0.0226277 DUDX -17195.1 -591.339 214.757 PRESSURE: 733 16935.6 -82.6187 164.049 -81.544 16891.9 -19.7977 93.8756 28.0293 17051.7 GPRESSURE: 733 -3108.16 -48.6797 79.9987 -51.8422 -3373.84 34.42 15.3592 64.7241 -3550.58 ENERGY: 733 238.3275 711.9486 1688.4394 28.2395 -238085.4735 20470.8542 51.2019 0.0000 0.0000 -214896.4624 0.0000 -214896.4624 -214896.4624 0.0000 16959.7262 -3344.1922 601161.1795 16959.7262 -3344.1922 LINE MINIMIZER BRACKET: DX 0.00019427 9.37481e-07 DU -1.59533 0.0107836 DUDX -17195.1 -591.339 -511.585 PRESSURE: 734 16935.6 -82.6173 164.042 -81.543 16891.9 -19.7963 93.8685 28.0322 17051.6 GPRESSURE: 734 -3108.17 -48.6761 79.9887 -51.8443 -3373.82 34.4259 15.3519 64.7232 -3550.62 ENERGY: 734 238.2949 711.9341 1688.4383 28.2380 -238085.3991 20470.8188 51.2018 0.0000 0.0000 -214896.4731 0.0000 -214896.4731 -214896.4731 0.0000 16959.7073 -3344.2027 601161.1795 16959.7073 -3344.2027 LINE MINIMIZER REDUCING GRADIENT FROM 163447 TO 163.447 PRESSURE: 735 16956.2 -76.1087 157.092 -75.8059 16943.3 -26.2944 86.3108 21.4277 17010.9 GPRESSURE: 735 -3098.8 -48.884 72.4068 -39.5116 -3331.64 26.6237 -1.67107 52.9662 -3610.3 ENERGY: 735 227.6696 720.0734 1689.0059 30.0610 -238215.3067 20526.1865 51.3136 0.0000 0.0000 -214970.9966 0.0000 -214970.9966 -214970.9966 0.0000 16970.1018 -3346.9156 601161.1795 16970.1018 -3346.9156 PRESSURE: 736 16976.9 -72.8825 148.979 -73.3528 16983.3 -31.042 77.5879 16.5717 16969.3 GPRESSURE: 736 -3090.36 -53.5203 64.6015 -31.4516 -3301.54 18.2284 -18.8059 40.7642 -3673.81 ENERGY: 736 304.0527 771.7309 1693.0201 38.7394 -238333.9932 20594.2514 51.5160 0.0000 0.0000 -214880.6827 0.0000 -214880.6827 -214880.6827 0.0000 16976.5128 -3355.2364 601161.1795 16976.5128 -3355.2364 LINE MINIMIZER BRACKET: DX 0.000959441 0.000959441 DU -74.5235 90.3138 DUDX -163447 7517.75 178284 PRESSURE: 737 16954.1 -76.6153 157.853 -76.2355 16938.7 -25.7061 87.1301 22.0252 17014.9 GPRESSURE: 737 -3099.7 -48.6465 73.205 -40.568 -3335.38 27.412 0.0729334 54.2404 -3604.13 ENERGY: 737 224.8500 717.2256 1688.7875 29.5528 -238202.9449 20520.0821 51.2983 0.0000 0.0000 -214971.1487 0.0000 -214971.1487 -214971.1487 0.0000 16969.2263 -3346.4019 601161.1795 16969.2263 -3346.4019 LINE MINIMIZER BRACKET: DX 0.000863497 9.59441e-05 DU -74.6756 0.152166 DUDX -163447 -9798.58 7517.75 PRESSURE: 738 16955 -76.4032 157.521 -76.0575 16940.7 -25.955 86.7741 21.7747 17013.2 GPRESSURE: 738 -3099.31 -48.7458 72.8592 -40.1262 -3333.77 27.0618 -0.67528 53.7306 -3606.74 ENERGY: 738 225.9491 718.3750 1688.8728 29.7576 -238208.2482 20522.6964 51.3048 0.0000 0.0000 -214971.2925 0.0000 -214971.2925 -214971.2925 0.0000 16969.6159 -3346.6055 601161.1795 16969.6159 -3346.6055 LINE MINIMIZER BRACKET: DX 4.1289e-05 5.4655e-05 DU -0.143799 0.295965 DUDX -9798.58 -2432.34 7517.75 PRESSURE: 739 16955.2 -76.3526 157.449 -76.0127 16941.1 -26.0122 86.6946 21.7149 17012.8 GPRESSURE: 739 -3099.23 -48.7579 72.7856 -40.0274 -3333.42 26.9836 -0.836633 53.6147 -3607.28 ENERGY: 739 226.1944 718.6209 1688.8911 29.8012 -238209.3384 20523.2360 51.3061 0.0000 0.0000 -214971.2887 0.0000 -214971.2887 -214971.2887 0.0000 16969.6960 -3346.6477 601161.1795 16969.6960 -3346.6477 LINE MINIMIZER BRACKET: DX 4.1289e-05 8.47021e-06 DU -0.143799 0.00386724 DUDX -9798.58 -2432.34 -921.503 PRESSURE: 740 16955 -76.4038 157.521 -76.0568 16940.7 -25.9535 86.7743 21.7737 17013.2 GPRESSURE: 740 -3098.69 -48.3439 70.0666 -41.5172 -3329.5 27.6452 -2.27494 51.3179 -3605.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 225.9491 718.3750 1688.8728 29.7576 -238208.2514 20522.6965 51.3048 0.0000 0.0000 -214971.2957 0.0000 -214971.2957 -214971.2957 0.0000 16969.6163 -3344.6587 601161.1795 16969.6163 -3344.6587 LINE MINIMIZER REDUCING GRADIENT FROM 102302 TO 102.302 PRESSURE: 741 16979.5 -87.9119 158.811 -88.0702 16942.5 -32.6525 87.7529 15.126 17055.7 GPRESSURE: 741 -3083.38 -58.8173 73.0816 -52.4275 -3339.71 14.6313 -2.82759 51.5803 -3568.52 ENERGY: 741 230.4040 709.5700 1686.2149 27.9157 -238324.5546 20571.9401 51.3931 0.0000 0.0000 -215047.1167 0.0000 -215047.1167 -215047.1167 0.0000 16992.5958 -3330.5365 601161.1795 16992.5958 -3330.5365 PRESSURE: 742 17004.9 -99.2111 159.899 -99.8754 16937.6 -37.7894 88.5319 10.0437 17097.4 GPRESSURE: 742 -3067.3 -69.3249 75.4715 -63.3896 -3357 2.49272 -3.60801 52.5709 -3533.47 ENERGY: 742 289.5195 730.3345 1686.2763 30.2646 -238432.2185 20630.5692 51.5450 0.0000 0.0000 -215013.7092 0.0000 -215013.7092 -215013.7092 0.0000 17013.2812 -3319.2531 601161.1795 17013.2812 -3319.2531 LINE MINIMIZER BRACKET: DX 0.00127771 0.00127771 DU -75.821 33.4075 DUDX -102302 -16319.5 69485.5 PRESSURE: 743 16984.3 -90.0981 159.033 -90.3545 16942.1 -33.7776 87.9164 14.0107 17063.8 GPRESSURE: 743 -3080.38 -60.8429 73.5803 -54.5294 -3342.48 12.2221 -2.95359 51.6968 -3561.63 ENERGY: 743 237.5331 711.2325 1686.0238 28.0688 -238345.9460 20582.4729 51.4174 0.0000 0.0000 -215049.1975 0.0000 -215049.1975 -215049.1975 0.0000 16996.7416 -3328.1600 601161.1795 16996.7416 -3328.1600 LINE MINIMIZER BRACKET: DX 0.000245511 0.0010322 DU -2.08079 35.4883 DUDX -16319.5 156.885 69485.5 PRESSURE: 744 16983.9 -89.8842 159.006 -90.1296 16942.2 -33.6623 87.8943 14.1259 17063 GPRESSURE: 744 -3080.67 -60.6438 73.5211 -54.3215 -3342.19 12.4684 -2.94636 51.6939 -3562.29 ENERGY: 744 236.7292 711.0151 1686.0391 28.0469 -238343.7768 20581.4104 51.4149 0.0000 0.0000 -215049.1212 0.0000 -215049.1212 -215049.1212 0.0000 16996.3402 -3328.3843 601161.1795 16996.3402 -3328.3843 LINE MINIMIZER BRACKET: DX 2.45511e-05 0.0010322 DU -0.0762869 35.4883 DUDX -1494.92 156.885 69485.5 PRESSURE: 745 16984.3 -90.0784 159.031 -90.3338 16942.1 -33.7625 87.9134 14.0277 17063.7 GPRESSURE: 745 -3080.4 -60.8258 73.5772 -54.5097 -3342.45 12.2476 -2.95179 51.7049 -3561.69 ENERGY: 745 237.4518 711.2103 1686.0253 28.0665 -238345.7064 20582.3680 51.4171 0.0000 0.0000 -215049.1673 0.0000 -215049.1673 -215049.1673 0.0000 16996.7039 -3328.1806 601161.1795 16996.7039 -3328.1806 LINE MINIMIZER BRACKET: DX 2.45511e-06 0.0010322 DU -0.0301812 35.4883 DUDX -8.32964 156.885 69485.5 LINE MINIMIZER REDUCING GRADIENT FROM 153753 TO 153.753 PRESSURE: 746 17021.2 -78.6437 153.417 -79.4912 16990.7 -39.5809 82.0348 8.55439 17077.5 GPRESSURE: 746 -3046.98 -47.8957 68.9206 -40.2036 -3295.87 2.26558 -15.3733 42.1645 -3569.82 ENERGY: 746 231.7181 707.4910 1684.9835 28.4864 -238471.8544 20646.2527 51.5006 0.0000 0.0000 -215121.4220 0.0000 -215121.4220 -215121.4220 0.0000 17029.8134 -3304.2234 601161.1795 17029.8134 -3304.2234 PRESSURE: 747 17058.8 -67.6257 149.94 -69.0672 17033.7 -41.6953 78.2945 6.78174 17084.7 GPRESSURE: 747 -3012.6 -37.2587 64.3822 -27.8672 -3256.82 -7.02915 -26.8883 32.6502 -3585.4 ENERGY: 747 304.4843 739.1458 1687.5034 34.2936 -238587.3386 20721.3148 51.6483 0.0000 0.0000 -215048.9485 0.0000 -215048.9485 -215048.9485 0.0000 17059.0701 -3284.9380 601161.1795 17059.0701 -3284.9380 LINE MINIMIZER BRACKET: DX 0.000941831 0.000941831 DU -72.2547 72.4735 DUDX -153753 610.138 153192 PRESSURE: 748 17017.5 -79.7564 153.874 -80.5456 16986.1 -39.1732 82.5186 8.92653 17076.4 GPRESSURE: 748 -3050.39 -49.0914 69.3323 -41.5485 -3300.22 3.21776 -14.145 43.1504 -3568.6 ENERGY: 748 228.7346 706.1892 1684.9277 28.1559 -238459.7416 20639.3581 51.4894 0.0000 0.0000 -215120.8866 0.0000 -215120.8866 -215120.8866 0.0000 17026.6737 -3306.4036 601161.1795 17026.6737 -3306.4036 LINE MINIMIZER BRACKET: DX 9.41831e-05 0.000941831 DU -0.535456 72.4735 DUDX -15019.9 610.138 153192 PRESSURE: 749 17020.9 -78.7476 153.454 -79.5904 16990.2 -39.5403 82.0754 8.59156 17077.4 GPRESSURE: 749 -3047.33 -48.0178 68.916 -40.3388 -3296.29 2.35013 -15.2269 42.2984 -3569.65 ENERGY: 749 231.3671 707.2663 1684.9739 28.4114 -238470.6228 20645.5578 51.4995 0.0000 0.0000 -215121.5469 0.0000 -215121.5469 -215121.5469 0.0000 17029.5073 -3304.4253 601161.1795 17029.5073 -3304.4253 LINE MINIMIZER BRACKET: DX 8.47648e-05 9.41831e-06 DU -0.660363 0.124907 DUDX -15019.9 -1159.9 610.138 PRESSURE: 750 17020.9 -78.741 153.449 -79.5835 16990.3 -39.5521 82.0687 8.57831 17077.4 GPRESSURE: 750 -3047.29 -48.0116 68.9117 -40.3318 -3296.27 2.33419 -15.2398 42.2779 -3569.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 231.3999 707.2799 1684.9745 28.4145 -238470.7676 20645.6233 51.4996 0.0000 0.0000 -215121.5758 0.0000 -215121.5758 -215121.5758 0.0000 17029.5305 -3304.4125 601161.1795 17029.5305 -3304.4125 LINE MINIMIZER BRACKET: DX 9.41831e-07 8.47648e-06 DU -0.0288655 0.153773 DUDX -1159.9 -1005.98 610.138 PRESSURE: 751 17020.9 -78.7318 153.445 -79.5754 16990.3 -39.5506 82.0651 8.58066 17077.4 GPRESSURE: 751 -3047.26 -47.9999 68.9056 -40.3205 -3296.21 2.33045 -15.2524 42.2758 -3569.68 ENERGY: 751 231.4295 707.2922 1684.9751 28.4173 -238470.8448 20645.6861 51.4997 0.0000 0.0000 -215121.5449 0.0000 -215121.5449 -215121.5449 0.0000 17029.5652 -3304.3851 601161.1795 17029.5652 -3304.3851 LINE MINIMIZER BRACKET: DX 9.41831e-07 8.47648e-07 DU -0.0288655 0.0308837 DUDX -1159.9 -1005.98 -867.132 PRESSURE: 752 17020.9 -78.741 153.449 -79.5836 16990.3 -39.5522 82.0686 8.57818 17077.4 GPRESSURE: 752 -3047.29 -48.0116 68.9114 -40.332 -3296.27 2.3341 -15.2399 42.2778 -3569.68 ENERGY: 752 231.3999 707.2799 1684.9745 28.4145 -238470.7675 20645.6234 51.4996 0.0000 0.0000 -215121.5757 0.0000 -215121.5757 -215121.5757 0.0000 17029.5304 -3304.4126 601161.1795 17029.5304 -3304.4126 LINE MINIMIZER REDUCING GRADIENT FROM 114390 TO 114.39 PRESSURE: 753 17039.6 -86.9049 152.079 -88.2873 16994.2 -35.3383 80.5825 13.326 17106.7 GPRESSURE: 753 -3039.04 -60.0534 74.4226 -52.4475 -3306.86 6.60534 -18.4013 52.5386 -3546.48 ENERGY: 753 221.6548 701.9286 1684.2915 29.3772 -238579.0813 20701.0681 51.5651 0.0000 0.0000 -215189.1959 0.0000 -215189.1959 -215189.1959 0.0000 17046.8138 -3297.4600 601161.1795 17046.8138 -3297.4600 PRESSURE: 754 17057.5 -98.0136 149.824 -99.937 16991.9 -28.4114 78.2098 20.7855 17131.9 GPRESSURE: 754 -3033.34 -74.3469 79.3288 -67.17 -3323.65 12.3415 -22.2612 64.1209 -3529.63 ENERGY: 754 264.2331 726.7451 1686.8879 36.6153 -238680.3986 20763.8422 51.7094 0.0000 0.0000 -215150.3656 0.0000 -215150.3656 -215150.3656 0.0000 17060.4573 -3295.5391 601161.1795 17060.4573 -3295.5391 LINE MINIMIZER BRACKET: DX 0.00105559 0.00105559 DU -67.6203 38.8303 DUDX -114390 -13485 87059 PRESSURE: 755 17042 -88.2324 151.837 -89.6878 16994.2 -34.5522 80.3232 14.1826 17110.3 GPRESSURE: 755 -3038.15 -61.844 75.1129 -54.2785 -3308.75 7.2933 -18.8681 54.0177 -3543.87 ENERGY: 755 224.3492 703.4969 1684.4579 29.9579 -238593.1203 20709.0630 51.5799 0.0000 0.0000 -215190.2155 0.0000 -215190.2155 -215190.2155 0.0000 17048.8362 -3296.9227 601161.1795 17048.8362 -3296.9227 LINE MINIMIZER BRACKET: DX 0.000141582 0.000914013 DU -1.0196 39.85 DUDX -13485 -45.4399 87059 LINE MINIMIZER REDUCING GRADIENT FROM 97842.1 TO 97.8421 PRESSURE: 756 17063.9 -79.5789 154.459 -81.4542 17049.9 -13.5507 82.9956 35.5852 17168.2 GPRESSURE: 756 -3032.58 -46.9313 91.2155 -44.6951 -3262.43 44.6286 -16.0647 75.355 -3500.15 ENERGY: 756 227.4675 703.7869 1684.6277 29.6321 -238694.5727 20758.3574 51.6438 0.0000 0.0000 -215239.0573 0.0000 -215239.0573 -215239.0573 0.0000 17094.0041 -3265.0516 601161.1795 17094.0041 -3265.0516 PRESSURE: 757 17084.5 -73.4161 156.907 -75.7108 17099.1 9.75125 85.4942 59.2851 17220.7 GPRESSURE: 757 -3030.04 -33.3012 106.375 -36.6515 -3223 80.711 -14.0829 95.6487 -3465.92 ENERGY: 757 294.4151 732.1299 1687.0677 33.0486 -238790.9645 20812.9383 51.7719 0.0000 0.0000 -215179.5930 0.0000 -215179.5930 -215179.5930 0.0000 17134.7304 -3239.6547 601161.1795 17134.7304 -3239.6547 LINE MINIMIZER BRACKET: DX 0.00105482 0.00105482 DU -48.8418 59.4643 DUDX -97842.1 4810.18 105333 PRESSURE: 758 17061.8 -80.3163 154.227 -82.1495 17044.6 -15.7339 82.7598 33.3629 17162.7 GPRESSURE: 758 -3032.95 -48.377 89.5995 -45.5897 -3266.74 40.8784 -16.3021 73.2773 -3504.05 ENERGY: 758 224.2511 702.4013 1684.5094 29.4945 -238684.6271 20753.1915 51.6345 0.0000 0.0000 -215239.1448 0.0000 -215239.1448 -215239.1448 0.0000 17089.6817 -3267.9142 601161.1795 17089.6817 -3267.9142 LINE MINIMIZER BRACKET: DX 0.00094934 0.000105482 DU -48.9293 0.0874963 DUDX -97842.1 -5576.74 4810.18 PRESSURE: 759 17062.7 -79.994 154.336 -81.8453 17046.9 -14.7801 82.8706 34.3331 17165.1 GPRESSURE: 759 -3032.76 -47.759 90.2875 -45.2017 -3264.85 42.4839 -16.1934 74.1887 -3502.32 ENERGY: 759 225.5644 702.9244 1684.5569 29.5484 -238688.9351 20755.4362 51.6385 0.0000 0.0000 -215239.2663 0.0000 -215239.2663 -215239.2663 0.0000 17091.5726 -3266.6426 601161.1795 17091.5726 -3266.6426 LINE MINIMIZER BRACKET: DX 4.59121e-05 5.95701e-05 DU -0.121545 0.209041 DUDX -5576.74 -1134.99 4810.18 PRESSURE: 760 17062.8 -79.9265 154.358 -81.7811 17047.3 -14.6239 82.8923 34.4913 17165.5 GPRESSURE: 760 -3036.37 -47.9749 89.5769 -45.5368 -3262.16 44.6091 -18.5758 76.9971 -3504.09 TIMING: 760 CPU: 2.78251, 0.00341859/step Wall: 2.78251, 0.00341859/step, 0.00117751 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 225.7838 703.0123 1684.5648 29.5576 -238689.5821 20755.7905 51.6391 0.0000 0.0000 -215239.2341 0.0000 -215239.2341 -215239.2341 0.0000 17091.8734 -3267.5392 601161.1795 17091.8734 -3267.5392 LINE MINIMIZER BRACKET: DX 4.59121e-05 7.27922e-06 DU -0.121545 0.0322552 DUDX -5576.74 -1134.99 -430.972 PRESSURE: 761 17062.7 -79.9932 154.337 -81.8452 17046.9 -14.7809 82.8715 34.3329 17165.1 GPRESSURE: 761 -3036.4 -48.0916 89.4637 -45.6132 -3262.46 44.3489 -18.5963 76.8476 -3504.36 ENERGY: 761 225.5644 702.9244 1684.5569 29.5484 -238688.9371 20755.4363 51.6385 0.0000 0.0000 -215239.2682 0.0000 -215239.2682 -215239.2682 0.0000 17091.5731 -3267.7401 601161.1795 17091.5731 -3267.7401 LINE MINIMIZER REDUCING GRADIENT FROM 83019.4 TO 83.0194 PRESSURE: 762 17091.2 -82.0354 147.01 -84.2771 17073.6 -34.0042 75.783 15.5729 17182.2 GPRESSURE: 762 -3019.22 -48.0508 81.4803 -54.9429 -3252.7 17.9422 -17.2279 59.4743 -3501.14 ENERGY: 762 230.9161 702.8308 1685.4572 27.6509 -238818.3165 20815.9586 51.7156 0.0000 0.0000 -215303.7873 0.0000 -215303.7873 -215303.7873 0.0000 17115.6429 -3257.6878 601161.1795 17115.6429 -3257.6878 PRESSURE: 763 17118.2 -84.386 139.834 -87.0196 17094.5 -48.3396 68.8453 1.7023 17196.2 GPRESSURE: 763 -3004.31 -47.6605 74.3366 -63.4939 -3247.71 -5.67851 -14.8165 44.9615 -3504.6 ENERGY: 763 291.4844 738.3603 1689.6509 30.1556 -238939.9978 20884.4081 51.8573 0.0000 0.0000 -215254.0812 0.0000 -215254.0812 -215254.0812 0.0000 17136.2861 -3252.2054 601161.1795 17136.2861 -3252.2054 LINE MINIMIZER BRACKET: DX 0.00146325 0.00146325 DU -64.5191 49.7061 DUDX -83019.4 -5095.34 73176.9 PRESSURE: 764 17094 -82.2471 146.291 -84.5283 17075.9 -35.6757 75.0889 13.9488 17183.7 GPRESSURE: 764 -3017.63 -48.041 80.7213 -55.8308 -3252.01 15.4139 -17.05 57.8539 -3501.19 ENERGY: 764 234.4649 704.7271 1685.7209 27.6935 -238830.8862 20822.4485 51.7268 0.0000 0.0000 -215304.1045 0.0000 -215304.1045 -215304.1045 0.0000 17117.8607 -3256.9421 601161.1795 17117.8607 -3256.9421 LINE MINIMIZER BRACKET: DX 0.000146325 0.00131693 DU -0.317194 50.0233 DUDX -5095.34 2648.56 73176.9 PRESSURE: 765 17093.2 -82.1793 146.498 -84.4504 17075.3 -35.2253 75.289 14.3852 17183.3 GPRESSURE: 765 -3018.06 -48.0395 80.9299 -55.5794 -3252.17 16.0948 -17.1008 58.2863 -3501.15 ENERGY: 765 233.4317 704.1493 1685.6439 27.6775 -238827.3938 20820.6632 51.7237 0.0000 0.0000 -215304.1046 0.0000 -215304.1046 -215304.1046 0.0000 17117.2696 -3257.1285 601161.1795 17117.2696 -3257.1285 LINE MINIMIZER BRACKET: DX 0.000106092 4.02333e-05 DU -0.317288 9.37048e-05 DUDX -5095.34 492.819 2648.56 LINE MINIMIZER REDUCING GRADIENT FROM 114324 TO 114.324 PRESSURE: 766 17126.2 -82.5542 144.366 -85.2735 17120.8 -15.0771 73.3389 35.5585 17233.3 GPRESSURE: 766 -2995.39 -50.8421 71.2484 -64.1458 -3215.61 43.807 -9.2191 75.2895 -3461.68 ENERGY: 766 228.4058 729.5759 1686.3723 27.4968 -238987.7647 20900.9115 51.8640 0.0000 0.0000 -215363.1385 0.0000 -215363.1385 -215363.1385 0.0000 17160.0777 -3224.2272 601161.1795 17160.0777 -3224.2272 PRESSURE: 767 17157 -84.9476 144.488 -88.1148 17154.3 12.3293 73.6439 63.9902 17283.2 GPRESSURE: 767 -2973.85 -56.0068 64.5424 -75.2882 -3191.64 74.5585 0.793899 93.7088 -3424.8 ENERGY: 767 320.6044 797.3999 1692.5711 33.5167 -239134.5505 20995.5467 52.1180 0.0000 0.0000 -215242.7938 0.0000 -215242.7938 -215242.7938 0.0000 17198.1763 -3196.7636 601161.1795 17198.1763 -3196.7636 LINE MINIMIZER BRACKET: DX 0.00131246 0.00131246 DU -59.0339 120.345 DUDX -114324 24275.5 159092 PRESSURE: 768 17120.6 -82.3585 144.573 -84.999 17113.8 -19.2099 73.5135 31.2463 17224.5 GPRESSURE: 768 -2999.25 -50.1411 72.8062 -62.4743 -3221.2 38.5644 -10.7464 72.2426 -3468.28 ENERGY: 768 222.1220 721.5051 1685.8729 27.0712 -238960.6669 20885.8110 51.8312 0.0000 0.0000 -215366.4535 0.0000 -215366.4535 -215366.4535 0.0000 17152.9392 -3229.5771 601161.1795 17152.9392 -3229.5771 LINE MINIMIZER BRACKET: DX 0.00108244 0.000230024 DU -62.349 3.31506 DUDX -114324 -224.573 24275.5 PRESSURE: 769 17121.1 -82.3801 144.547 -85.0273 17114.5 -18.8119 73.4896 31.6602 17225.4 GPRESSURE: 769 -2998.86 -50.2065 72.6507 -62.6442 -3220.62 39.0712 -10.6024 72.5529 -3467.61 ENERGY: 769 222.6117 722.1982 1685.9138 27.1036 -238963.3657 20887.2979 51.8343 0.0000 0.0000 -215366.4062 0.0000 -215366.4062 -215366.4062 0.0000 17153.6639 -3229.0292 601161.1795 17153.6639 -3229.0292 LINE MINIMIZER BRACKET: DX 0.00108244 2.30024e-05 DU -62.349 0.0473315 DUDX -114324 -224.573 2187.87 PRESSURE: 770 17120.6 -82.3596 144.571 -85.0016 17113.8 -19.1728 73.5117 31.2854 17224.6 GPRESSURE: 770 -2999.2 -50.1471 72.7923 -62.4895 -3221.14 38.6131 -10.7329 72.2683 -3468.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 222.1696 721.5738 1685.8769 27.0744 -238960.9046 20885.9581 51.8315 0.0000 0.0000 -215366.4204 0.0000 -215366.4204 -215366.4204 0.0000 17153.0165 -3229.5165 601161.1795 17153.0165 -3229.5165 LINE MINIMIZER BRACKET: DX 0.00108244 2.30024e-06 DU -62.349 0.0331199 DUDX -114324 -224.573 16.4523 LINE MINIMIZER REDUCING GRADIENT FROM 114229 TO 114.229 PRESSURE: 771 17158.2 -87.9159 142.204 -91.06 17130.4 -21.2111 71.4013 30.2887 17261.3 GPRESSURE: 771 -2969.01 -57.2531 63.7895 -84.1839 -3215.52 38.5127 -1.40529 73.7196 -3433.98 ENERGY: 771 222.7550 715.6943 1688.1044 29.6326 -239107.8274 20965.6439 51.9275 0.0000 0.0000 -215434.0697 0.0000 -215434.0697 -215434.0697 0.0000 17183.2682 -3206.1711 601161.1795 17183.2682 -3206.1711 PRESSURE: 772 17194.6 -94.896 136.678 -98.5474 17139.5 -19.7959 66.1298 32.744 17298.5 GPRESSURE: 772 -2940.72 -66.4905 51.9072 -108.154 -3217.47 38.3559 4.91737 75.0917 -3403.27 ENERGY: 772 294.5915 745.7301 1694.1897 38.8310 -239242.6098 21057.3423 52.0910 0.0000 0.0000 -215359.8342 0.0000 -215359.8342 -215359.8342 0.0000 17210.8621 -3187.1498 601161.1795 17210.8621 -3187.1498 LINE MINIMIZER BRACKET: DX 0.00120743 0.00120743 DU -67.6493 74.2355 DUDX -114229 2780.02 121195 PRESSURE: 773 17154.5 -87.3058 142.588 -90.4005 17129.1 -21.1819 71.7584 30.213 17257.6 GPRESSURE: 773 -2971.94 -56.4071 64.8839 -81.853 -3215.71 38.5965 -2.22993 73.5662 -3437.25 ENERGY: 773 219.5093 714.6650 1687.6776 29.0627 -239093.6861 20957.1357 51.9149 0.0000 0.0000 -215433.7210 0.0000 -215433.7210 -215433.7210 0.0000 17180.3761 -3208.3013 601161.1795 17180.3761 -3208.3013 LINE MINIMIZER BRACKET: DX 0.000120743 0.00120743 DU -0.348651 74.2355 DUDX -9233.61 2780.02 121195 PRESSURE: 774 17157.3 -87.7726 142.308 -90.9055 17130.1 -21.2147 71.4998 30.2587 17260.4 GPRESSURE: 774 -2969.74 -57.0217 64.1109 -83.576 -3215.54 38.5918 -1.61716 73.6739 -3434.77 ENERGY: 774 221.8732 715.3916 1687.9816 29.4871 -239104.3459 20963.5381 51.9244 0.0000 0.0000 -215434.1498 0.0000 -215434.1498 -215434.1498 0.0000 17182.5721 -3206.6807 601161.1795 17182.5721 -3206.6807 LINE MINIMIZER BRACKET: DX 9.11298e-05 2.9613e-05 DU -0.42878 0.0801292 DUDX -9233.61 -332.777 2780.02 PRESSURE: 775 17157.4 -87.7888 142.3 -90.9239 17130.1 -21.2264 71.4911 30.2488 17260.4 GPRESSURE: 775 -2969.66 -57.045 64.0842 -83.6344 -3215.54 38.5757 -1.5995 73.6673 -3434.7 ENERGY: 775 221.9569 715.4186 1687.9919 29.5016 -239104.7121 20963.7492 51.9247 0.0000 0.0000 -215434.1692 0.0000 -215434.1692 -215434.1692 0.0000 17182.6386 -3206.6330 601161.1795 17182.6386 -3206.6330 LINE MINIMIZER BRACKET: DX 2.9613e-06 2.66517e-05 DU -0.0194396 0.0995688 DUDX -332.777 -43.2955 2780.02 LINE MINIMIZER REDUCING GRADIENT FROM 109901 TO 109.901 PRESSURE: 776 17197.9 -83.5519 140.614 -87.1638 17201.7 -10.9008 70.0448 41.2975 17274.5 GPRESSURE: 776 -2941.38 -50.2573 59.5138 -90.4251 -3159.47 51.4638 -5.77721 71.804 -3449.55 ENERGY: 776 231.3022 704.2368 1689.2241 28.4392 -239247.6467 21045.1905 52.0320 0.0000 0.0000 -215497.2218 0.0000 -215497.2218 -215497.2218 0.0000 17224.6821 -3183.4674 601161.1795 17224.6821 -3183.4674 PRESSURE: 777 17237.7 -83.8554 138.593 -87.9442 17265.6 3.74983 68.2635 56.6716 17286.7 GPRESSURE: 777 -2915.9 -46.7098 55.5847 -101.06 -3110.97 66.5098 -9.40265 72.3586 -3467.71 ENERGY: 777 313.6905 728.0094 1693.4071 31.2239 -239380.3273 21137.0609 52.2226 0.0000 0.0000 -215424.7129 0.0000 -215424.7129 -215424.7129 0.0000 17263.3309 -3164.8595 601161.1795 17263.3309 -3164.8595 LINE MINIMIZER BRACKET: DX 0.00119252 0.00119252 DU -63.0526 72.5089 DUDX -109901 4079.22 116446 PRESSURE: 778 17193.9 -83.7894 140.779 -87.3528 17194.9 -12.1412 70.1857 39.9848 17273.2 GPRESSURE: 778 -2944.11 -50.7641 59.976 -89.5631 -3164.77 50.0849 -5.37709 71.9093 -3447.87 ENERGY: 778 227.0520 703.7860 1688.9536 28.3678 -239233.8774 21036.5746 52.0175 0.0000 0.0000 -215497.1258 0.0000 -215497.1258 -215497.1258 0.0000 17220.6197 -3185.5830 601161.1795 17220.6197 -3185.5830 LINE MINIMIZER BRACKET: DX 0.000119252 0.00119252 DU -0.0959887 72.5089 DUDX -7422.74 4079.22 116446 PRESSURE: 779 17196.2 -83.65 140.679 -87.2427 17198.8 -11.426 70.0996 40.7429 17273.9 GPRESSURE: 779 -2942.53 -50.4424 59.7303 -90.0484 -3161.68 50.8945 -5.59938 71.8677 -3448.82 ENERGY: 779 229.4281 704.0034 1689.1030 28.4004 -239241.9344 21041.5731 52.0258 0.0000 0.0000 -215497.4006 0.0000 -215497.4006 -215497.4006 0.0000 17222.9833 -3184.3470 601161.1795 17222.9833 -3184.3470 LINE MINIMIZER BRACKET: DX 6.94524e-05 4.97993e-05 DU -0.274779 0.17879 DUDX -7422.74 -805.757 4079.22 PRESSURE: 780 17196.4 -83.6434 140.678 -87.2376 17199.1 -11.3723 70.0999 40.7994 17274 GPRESSURE: 780 -2943.85 -50.1525 59.9656 -91.8491 -3165.24 53.5317 -6.81331 73.9085 -3447.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 229.6080 704.0236 1689.1141 28.4032 -239242.5299 21041.9316 52.0264 0.0000 0.0000 -215497.4230 0.0000 -215497.4230 -215497.4230 0.0000 17223.1500 -3185.4139 601161.1795 17223.1500 -3185.4139 LINE MINIMIZER BRACKET: DX 4.97993e-06 4.48193e-05 DU -0.0224359 0.201226 DUDX -805.757 -331.285 4079.22 PRESSURE: 781 17196.5 -83.6352 140.671 -87.2311 17199.4 -11.3272 70.0941 40.8476 17274 GPRESSURE: 781 -2943.75 -50.1313 59.9495 -91.8829 -3165.01 53.5851 -6.82896 73.9053 -3447.2 ENERGY: 781 229.7710 704.0422 1689.1241 28.4059 -239242.9860 21042.2611 52.0270 0.0000 0.0000 -215497.3547 0.0000 -215497.3547 -215497.3547 0.0000 17223.3157 -3185.3210 601161.1795 17223.3157 -3185.3210 LINE MINIMIZER BRACKET: DX 4.97993e-06 4.48193e-06 DU -0.0224359 0.0683375 DUDX -805.757 -331.285 95.2431 LINE MINIMIZER REDUCING GRADIENT FROM 102978 TO 102.978 PRESSURE: 782 17235.2 -92.506 139.805 -96.4505 17224.1 -18.027 69.204 34.8043 17366.7 GPRESSURE: 782 -2922.01 -53.3604 59.5951 -101.496 -3165.65 36.2583 -9.73497 63.2903 -3358.82 ENERGY: 782 233.9947 709.7417 1688.9356 26.9681 -239387.7886 21120.7389 52.1584 0.0000 0.0000 -215555.2512 0.0000 -215555.2512 -215555.2512 0.0000 17275.3159 -3148.8269 601161.1795 17275.3159 -3148.8269 PRESSURE: 783 17271.3 -103.41 139.69 -107.706 17240.4 -20.3405 69.0638 33.1454 17457.1 GPRESSURE: 783 -2903.08 -57.7666 61.5871 -112.802 -3171.7 21.9563 -10.9404 55.291 -3278.34 ENERGY: 783 306.9091 757.3762 1692.2236 31.5980 -239523.3086 21208.9694 52.3747 0.0000 0.0000 -215473.8574 0.0000 -215473.8574 -215473.8574 0.0000 17322.9261 -3117.7050 601161.1795 17322.9261 -3117.7050 LINE MINIMIZER BRACKET: DX 0.00124328 0.00124328 DU -57.8965 81.3938 DUDX -102978 9603.41 118772 PRESSURE: 784 17231.5 -91.5344 139.843 -95.4458 17222 -17.5949 69.2429 35.1722 17357.6 GPRESSURE: 784 -2924.02 -52.9855 59.5375 -100.43 -3165.26 38.0126 -9.53237 64.22 -3367.29 ENERGY: 784 230.4309 707.2392 1688.7890 26.8417 -239373.6492 21112.4620 52.1415 0.0000 0.0000 -215555.7449 0.0000 -215555.7449 -215555.7449 0.0000 17270.3433 -3152.1908 601161.1795 17270.3433 -3152.1908 LINE MINIMIZER BRACKET: DX 0.00111895 0.000124328 DU -58.3902 0.493675 DUDX -102978 -1774.17 9603.41 PRESSURE: 785 17232 -91.681 139.839 -95.5973 17222.3 -17.6691 69.2385 35.106 17359 GPRESSURE: 785 -2923.72 -53.0376 59.5523 -100.587 -3165.32 37.7624 -9.56328 64.0707 -3365.98 ENERGY: 785 230.9289 707.5928 1688.8088 26.8572 -239375.8969 21113.7351 52.1440 0.0000 0.0000 -215555.8300 0.0000 -215555.8300 -215555.8300 0.0000 17271.1031 -3151.6773 601161.1795 17271.1031 -3151.6773 LINE MINIMIZER BRACKET: DX 1.91977e-05 0.00010513 DU -0.0851531 0.578828 DUDX -1774.17 -51.8024 9603.41 LINE MINIMIZER REDUCING GRADIENT FROM 101858 TO 101.858 PRESSURE: 786 17282.6 -87.3236 139.426 -91.6225 17282.3 3.22078 68.9399 56.8174 17339.9 GPRESSURE: 786 -2887.54 -42.0235 62.6129 -90.2327 -3109.97 61.7285 -14.5654 77.2967 -3408.12 ENERGY: 786 233.4662 710.4660 1688.7949 28.5695 -239534.9377 21205.6119 52.2822 0.0000 0.0000 -215615.7470 0.0000 -215615.7470 -215615.7470 0.0000 17301.5773 -3135.2094 601161.1795 17301.5773 -3135.2094 PRESSURE: 787 17330.2 -84.9325 137.346 -89.6156 17335.4 27.9368 66.9707 82.3525 17317 GPRESSURE: 787 -2853.93 -34.1132 65.2041 -82.9975 -3062.58 86.1904 -20.5194 90.2947 -3457.59 ENERGY: 787 330.3529 749.3616 1692.5420 35.9410 -239683.3470 21309.2798 52.5289 0.0000 0.0000 -215513.3409 0.0000 -215513.3409 -215513.3409 0.0000 17327.5401 -3124.7027 601161.1795 17327.5401 -3124.7027 LINE MINIMIZER BRACKET: DX 0.00138616 0.00138616 DU -59.9169 102.406 DUDX -101858 15012.5 130957 PRESSURE: 788 17276.3 -87.7562 139.57 -92.0061 17274.9 0.278146 69.0683 53.7672 17342.5 GPRESSURE: 788 -2892.02 -43.2682 62.2555 -91.4293 -3116.69 58.5978 -13.8136 75.6069 -3402.25 ENERGY: 788 227.7990 707.9732 1688.6029 28.0365 -239515.0538 21193.1183 52.2583 0.0000 0.0000 -215617.2656 0.0000 -215617.2656 -215617.2656 0.0000 17297.8996 -3136.9859 601161.1795 17297.8996 -3136.9859 LINE MINIMIZER BRACKET: DX 0.0012075 0.000178663 DU -61.4356 1.51865 DUDX -101858 -188.855 15012.5 PRESSURE: 789 17276.9 -87.7038 139.546 -91.9583 17275.6 0.557461 69.0466 54.0605 17342.3 GPRESSURE: 789 -2891.55 -43.1319 62.2811 -91.305 -3116.02 58.9024 -13.8927 75.7701 -3402.84 ENERGY: 789 228.2926 708.1857 1688.6197 28.0850 -239517.0516 21194.3638 52.2606 0.0000 0.0000 -215617.2442 0.0000 -215617.2442 -215617.2442 0.0000 17298.2716 -3136.8016 601161.1795 17298.2716 -3136.8016 LINE MINIMIZER BRACKET: DX 0.0012075 1.78663e-05 DU -61.4356 0.0214425 DUDX -101858 -188.855 1315.91 PRESSURE: 790 17276.3 -87.7444 139.564 -91.9939 17275 0.302344 69.0632 53.7948 17342.5 GPRESSURE: 790 -2891.98 -43.2494 62.252 -91.4081 -3116.63 58.6246 -13.8184 75.6221 -3402.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 227.8476 707.9941 1688.6046 28.0413 -239515.2841 21193.2392 52.2585 0.0000 0.0000 -215617.2987 0.0000 -215617.2987 -215617.2987 0.0000 17297.9295 -3136.9751 601161.1795 17297.9295 -3136.9751 LINE MINIMIZER BRACKET: DX 1.78663e-06 1.60796e-05 DU -0.033024 0.0544665 DUDX -188.855 -38.5425 1315.91 LINE MINIMIZER REDUCING GRADIENT FROM 109088 TO 109.088 PRESSURE: 791 17314.3 -94.2112 141.182 -98.8091 17302.4 2.94052 70.9335 57.267 17426.9 GPRESSURE: 791 -2868.93 -48.8097 69.7196 -99.9655 -3108.3 54.7768 -13.8273 79.7088 -3317.84 ENERGY: 791 232.2584 703.7470 1686.5992 29.0919 -239672.8907 21282.0027 52.3689 0.0000 0.0000 -215686.8225 0.0000 -215686.8225 -215686.8225 0.0000 17347.8668 -3098.3581 601161.1795 17347.8668 -3098.3581 PRESSURE: 792 17352.4 -101.412 141.489 -106.359 17324.9 6.41107 71.4953 61.5745 17507.7 GPRESSURE: 792 -2846.12 -55.6623 75.7961 -110.387 -3104.62 48.8653 -15.0881 81.6413 -3240.51 ENERGY: 792 304.4000 733.8966 1688.7733 34.7765 -239820.3993 21381.5950 52.5581 0.0000 0.0000 -215624.3997 0.0000 -215624.3997 -215624.3997 0.0000 17395.0089 -3063.7502 601161.1795 17395.0089 -3063.7502 LINE MINIMIZER BRACKET: DX 0.00124121 0.00124121 DU -69.5239 62.4228 DUDX -109088 -3114.54 102937 PRESSURE: 793 17318.1 -94.8885 141.268 -99.5213 17304.9 3.21884 71.0466 57.6306 17435.2 GPRESSURE: 793 -2866.63 -49.4518 70.3736 -100.922 -3107.74 54.302 -13.8876 79.9625 -3309.8 ENERGY: 793 236.4150 705.1386 1686.6272 29.4438 -239688.1157 21291.4554 52.3843 0.0000 0.0000 -215686.6515 0.0000 -215686.6515 -215686.6515 0.0000 17352.6952 -3094.7261 601161.1795 17352.6952 -3094.7261 LINE MINIMIZER BRACKET: DX 0.00124121 0.000124121 DU -69.5239 0.171071 DUDX -109088 -3114.54 7386.29 PRESSURE: 794 17315.6 -94.4358 141.222 -99.0474 17303.3 3.03263 70.9829 57.3904 17429.8 GPRESSURE: 794 -2868.13 -49.0415 69.9433 -100.29 -3108.1 54.6465 -13.8421 79.7951 -3315.04 ENERGY: 794 233.6145 704.1405 1686.6062 29.2012 -239678.1884 21285.2605 52.3742 0.0000 0.0000 -215686.9913 0.0000 -215686.9913 -215686.9913 0.0000 17349.5398 -3097.0907 601161.1795 17349.5398 -3097.0907 LINE MINIMIZER BRACKET: DX 4.3022e-05 8.10986e-05 DU -0.168741 0.339812 DUDX -3114.54 436.568 7386.29 PRESSURE: 795 17315.4 -94.4232 141.215 -99.0331 17303.2 3.01395 70.9745 57.3682 17429.5 GPRESSURE: 795 -2868.22 -49.0296 69.9125 -100.269 -3108.12 54.6568 -13.8447 79.7783 -3315.33 ENERGY: 795 233.4740 704.0917 1686.6056 29.1889 -239677.6806 21284.9353 52.3737 0.0000 0.0000 -215687.0114 0.0000 -215687.0114 -215687.0114 0.0000 17349.3669 -3097.2212 601161.1795 17349.3669 -3097.2212 LINE MINIMIZER BRACKET: DX 3.87198e-05 4.3022e-06 DU -0.188893 0.0201517 DUDX -3114.54 67.752 436.568 LINE MINIMIZER REDUCING GRADIENT FROM 117447 TO 117.447 PRESSURE: 796 17367.6 -94.947 141.923 -99.9253 17375.3 -1.49946 71.8141 53.6277 17448.7 GPRESSURE: 796 -2831.4 -49.5321 77.7708 -96.0748 -3053.49 54.0783 -15.2216 72.3885 -3309.03 ENERGY: 796 227.8897 709.4466 1686.5462 29.3103 -239842.4834 21379.3504 52.4929 0.0000 0.0000 -215757.4473 0.0000 -215757.4473 -215757.4473 0.0000 17397.1907 -3064.6410 601161.1795 17397.1907 -3064.6410 PRESSURE: 797 17418.5 -99.4025 144.398 -104.749 17444.6 -0.765607 74.418 55.1314 17463.3 GPRESSURE: 797 -2794.78 -53.6122 86.8823 -96.2057 -3001.96 57.2631 -15.7886 68.5457 -3309.77 ENERGY: 797 288.5715 749.8532 1690.9645 35.0664 -239996.2644 21485.4871 52.7000 0.0000 0.0000 -215693.6218 0.0000 -215693.6218 -215693.6218 0.0000 17442.1141 -3035.5036 601161.1795 17442.1141 -3035.5036 LINE MINIMIZER BRACKET: DX 0.00116969 0.00116969 DU -70.4359 63.8256 DUDX -117447 -2714.63 112959 PRESSURE: 798 17372.7 -95.2054 142.079 -100.221 17382.3 -1.66792 71.9823 53.5342 17450.4 GPRESSURE: 798 -2827.73 -49.7707 78.6283 -95.8916 -3048.2 54.2242 -15.3274 71.8453 -3308.79 ENERGY: 798 230.9556 711.8915 1686.7775 29.6251 -239858.3507 21389.4287 52.5096 0.0000 0.0000 -215757.1627 0.0000 -215757.1627 -215757.1627 0.0000 17401.8157 -3061.5709 601161.1795 17401.8157 -3061.5709 LINE MINIMIZER BRACKET: DX 0.00116969 0.000116969 DU -70.4359 0.284635 DUDX -117447 -2714.63 8754.66 PRESSURE: 799 17369 -95.0004 141.961 -99.9876 17377.1 -1.55571 71.855 53.5919 17449.1 GPRESSURE: 799 -2830.42 -49.5866 78.0041 -96.0168 -3052.1 54.1075 -15.2522 72.2427 -3308.95 ENERGY: 799 228.6320 710.0365 1686.5950 29.3724 -239846.6674 21381.9956 52.4972 0.0000 0.0000 -215757.5387 0.0000 -215757.5387 -215757.5387 0.0000 17398.4157 -3063.8230 601161.1795 17398.4157 -3063.8230 LINE MINIMIZER BRACKET: DX 3.08396e-05 8.61296e-05 DU -0.0913952 0.37603 DUDX -2714.63 252.042 8754.66 PRESSURE: 800 17368.8 -94.9971 141.958 -99.9835 17377 -1.55192 71.8516 53.5929 17449.1 GPRESSURE: 800 -2831.42 -51.5187 81.2436 -98.8601 -3062.55 52.9431 -10.9115 69.8525 -3313.12 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00341903 s/step 0.019786 days/ns 216.043 MB memory TIMING: 800 CPU: 2.91941, 0.00342251/step Wall: 2.91941, 0.00342251/step, 0.00114084 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 228.5555 709.9736 1686.5889 29.3639 -239846.2793 21381.7301 52.4968 0.0000 0.0000 -215757.5705 0.0000 -215757.5705 -215757.5705 0.0000 17398.2852 -3069.0277 601161.1795 17398.2852 -3069.0277 LINE MINIMIZER BRACKET: DX 2.77557e-05 3.08396e-06 DU -0.123186 0.0317903 DUDX -2714.63 -52.085 252.042 LINE MINIMIZER REDUCING GRADIENT FROM 104449 TO 104.449 PRESSURE: 801 17413.3 -118.43 142.814 -123.794 17390.7 8.56133 72.6496 64.4334 17491.3 GPRESSURE: 801 -2799.89 -77.0497 84.2828 -121.435 -3069.51 59.1118 -9.91955 84.4762 -3279.42 ENERGY: 801 231.1772 719.9945 1686.5177 30.7798 -239999.1580 21469.3736 52.6350 0.0000 0.0000 -215808.6802 0.0000 -215808.6802 -215808.6802 0.0000 17431.7797 -3049.6057 601161.1795 17431.7797 -3049.6057 PRESSURE: 802 17457 -141.928 144.249 -147.67 17396.2 25.8424 74.027 82.4427 17528 GPRESSURE: 802 -2770.23 -103.123 87.4107 -144.708 -3085.99 67.6849 -9.30651 101.219 -3257.06 ENERGY: 802 327.6087 763.7049 1689.1148 37.1922 -240142.0892 21567.7694 52.8449 0.0000 0.0000 -215703.8543 0.0000 -215703.8543 -215703.8543 0.0000 17460.3663 -3037.7599 601161.1795 17460.3663 -3037.7599 LINE MINIMIZER BRACKET: DX 0.0012297 0.0012297 DU -51.1097 104.826 DUDX -104449 21897.7 149489 PRESSURE: 803 17405.7 -114.384 142.623 -119.682 17389 6.28026 72.4679 62.0266 17484.5 GPRESSURE: 803 -2805.18 -72.5585 83.7813 -117.451 -3067.53 57.9381 -10.0748 81.7938 -3284.47 ENERGY: 803 224.0458 715.8113 1686.3378 30.1792 -239973.4691 21453.5019 52.6060 0.0000 0.0000 -215810.9872 0.0000 -215810.9872 -215810.9872 0.0000 17426.3695 -3052.3903 601161.1795 17426.3695 -3052.3903 LINE MINIMIZER BRACKET: DX 0.00101754 0.00021216 DU -53.4167 2.30703 DUDX -104449 -204.053 21897.7 PRESSURE: 804 17406.4 -114.796 142.636 -120.102 17389.1 6.50309 72.4827 62.2622 17485.2 GPRESSURE: 804 -2804.64 -73.0125 83.8296 -117.856 -3067.71 58.0628 -10.0636 82.0618 -3283.94 ENERGY: 804 224.6297 716.1794 1686.3521 30.2318 -239976.0454 21455.0783 52.6088 0.0000 0.0000 -215810.9653 0.0000 -215810.9653 -215810.9653 0.0000 17426.9198 -3052.0980 601161.1795 17426.9198 -3052.0980 LINE MINIMIZER BRACKET: DX 0.00101754 2.1216e-05 DU -53.4167 0.0218944 DUDX -104449 -204.053 1988.21 PRESSURE: 805 17405.7 -114.425 142.619 -119.725 17389 6.29619 72.4634 62.0439 17484.6 GPRESSURE: 805 -2805.13 -72.6061 83.7797 -117.493 -3067.56 57.9453 -10.0833 81.8161 -3284.43 ENERGY: 805 224.1029 715.8477 1686.3392 30.1844 -239973.7611 21453.6531 52.6063 0.0000 0.0000 -215811.0276 0.0000 -215811.0276 -215811.0276 0.0000 17426.4132 -3052.3720 601161.1795 17426.4132 -3052.3720 LINE MINIMIZER BRACKET: DX 2.1216e-06 1.90944e-05 DU -0.0403911 0.0622855 DUDX -204.053 14.9131 1988.21 LINE MINIMIZER REDUCING GRADIENT FROM 108592 TO 108.592 PRESSURE: 806 17461.4 -110.572 134.659 -116.346 17476.4 9.94356 64.4294 66.5486 17536.7 GPRESSURE: 806 -2766.88 -71.607 76.3204 -104.889 -2990.72 59.8981 -23.6355 78.2188 -3252.32 ENERGY: 806 233.3701 710.9135 1686.1848 32.0990 -240158.6151 21559.5579 52.7211 0.0000 0.0000 -215883.7687 0.0000 -215883.7687 -215883.7687 0.0000 17491.4890 -3003.3077 601161.1795 17491.4890 -3003.3077 PRESSURE: 807 17516.7 -108.226 125.752 -114.476 17557.9 15.3417 55.4459 72.8042 17588.2 GPRESSURE: 807 -2728.32 -72.3944 68.7742 -94.0813 -2920.72 61.2023 -36.9542 73.8169 -3223.27 ENERGY: 807 314.3192 749.5607 1690.1384 41.3746 -240329.3825 21679.9795 52.9200 0.0000 0.0000 -215801.0902 0.0000 -215801.0902 -215801.0902 0.0000 17554.2606 -2957.4353 601161.1795 17554.2606 -2957.4353 LINE MINIMIZER BRACKET: DX 0.00137926 0.00137926 DU -72.7411 82.6785 DUDX -108592 3085.19 115188 PRESSURE: 808 17455.9 -110.902 135.5 -116.629 17468 9.49728 65.2773 66.0163 17531.5 GPRESSURE: 808 -2770.67 -71.6161 77.099 -106.106 -2998.09 59.7117 -22.2788 78.6309 -3255.33 ENERGY: 808 229.1706 709.4567 1686.0179 31.6082 -240140.6891 21548.3481 52.7058 0.0000 0.0000 -215883.3818 0.0000 -215883.3818 -215883.3818 0.0000 17485.1163 -3008.0306 601161.1795 17485.1163 -3008.0306 LINE MINIMIZER BRACKET: DX 0.000137926 0.00137926 DU -0.386867 82.6785 DUDX -8209.36 3085.19 115188 PRESSURE: 809 17460 -110.66 134.878 -116.422 17474.2 9.81651 64.6488 66.4004 17535.3 GPRESSURE: 809 -2767.85 -71.594 76.531 -105.229 -2992.65 59.8264 -23.28 78.3293 -3253.09 ENERGY: 809 232.1900 710.4856 1686.1361 31.9613 -240153.9127 21556.6112 52.7170 0.0000 0.0000 -215883.8117 0.0000 -215883.8117 -215883.8117 0.0000 17489.8252 -3004.5328 601161.1795 17489.8252 -3004.5328 LINE MINIMIZER BRACKET: DX 0.000101804 3.61224e-05 DU -0.429872 0.0430043 DUDX -8209.36 54.8929 3085.19 LINE MINIMIZER REDUCING GRADIENT FROM 137705 TO 137.705 PRESSURE: 810 17535.6 -109.416 138.618 -115.71 17531.4 -0.256697 68.3475 57.0291 17568.2 GPRESSURE: 810 -2719.17 -70.5013 90.2341 -98.9347 -2960.9 44.7085 -19.9491 76.0006 -3238.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 231.0078 707.3415 1687.4359 29.7877 -240357.8130 21683.6408 52.8308 0.0000 0.0000 -215965.7684 0.0000 -215965.7684 -215965.7684 0.0000 17545.0481 -2972.7148 601161.1795 17545.0481 -2972.7148 PRESSURE: 811 17611.8 -113.319 141.519 -120.143 17583.3 -6.42216 71.21 51.5646 17601.6 GPRESSURE: 811 -2669.61 -73.9373 103.708 -98.3309 -2934.32 32.0874 -17.666 75.5104 -3225.05 ENERGY: 811 310.9711 744.8087 1692.9140 32.8620 -240545.3290 21827.5651 53.0456 0.0000 0.0000 -215883.1625 0.0000 -215883.1625 -215883.1625 0.0000 17598.8889 -2942.9925 601161.1795 17598.8889 -2942.9925 LINE MINIMIZER BRACKET: DX 0.001191 0.001191 DU -81.9568 82.6059 DUDX -137705 -665.871 136026 PRESSURE: 812 17543.1 -109.59 138.951 -115.937 17536.8 -1.04542 68.6772 56.3103 17571.5 GPRESSURE: 812 -2714.28 -70.6715 91.5613 -98.6417 -2958.04 43.3449 -19.6708 75.8382 -3236.69 ENERGY: 812 235.3788 709.1903 1687.7827 29.8620 -240377.3719 21697.2464 52.8477 0.0000 0.0000 -215965.0640 0.0000 -215965.0640 -215965.0640 0.0000 17550.4608 -2969.6714 601161.1795 17550.4608 -2969.6714 LINE MINIMIZER BRACKET: DX 0.001191 0.0001191 DU -81.9568 0.704447 DUDX -137705 -665.871 12884.2 PRESSURE: 813 17536.3 -109.437 138.656 -115.736 17531.9 -0.328081 68.3868 56.9642 17568.5 GPRESSURE: 813 -2718.68 -70.5462 90.3338 -98.9286 -2960.61 44.5826 -19.9264 75.9549 -3237.93 ENERGY: 813 231.4014 707.4576 1687.4580 29.8038 -240359.8342 21684.9976 52.8324 0.0000 0.0000 -215965.8832 0.0000 -215965.8832 -215965.8832 0.0000 17545.5757 -2972.4076 601161.1795 17545.5757 -2972.4076 LINE MINIMIZER BRACKET: DX 1.191e-05 0.00010719 DU -0.114805 0.819252 DUDX -665.871 544.502 12884.2 PRESSURE: 814 17536.2 -109.434 138.653 -115.731 17531.9 -0.315337 68.3847 56.9773 17568.5 GPRESSURE: 814 -2718.71 -70.5425 90.3216 -98.9264 -2960.64 44.6011 -19.9287 75.9619 -3237.94 ENERGY: 814 231.3609 707.4403 1687.4546 29.8034 -240359.6054 21684.8614 52.8322 0.0000 0.0000 -215965.8526 0.0000 -215965.8526 -215965.8526 0.0000 17545.5281 -2972.4307 601161.1795 17545.5281 -2972.4307 LINE MINIMIZER BRACKET: DX 1.191e-06 0.00010719 DU -0.0306677 0.819252 DUDX 407.652 544.502 12884.2 PRESSURE: 815 17536.3 -109.437 138.656 -115.736 17531.9 -0.327849 68.3867 56.9644 17568.5 GPRESSURE: 815 -2718.68 -70.5459 90.3339 -98.9286 -2960.61 44.5828 -19.9265 75.9551 -3237.93 ENERGY: 815 231.4014 707.4576 1687.4580 29.8038 -240359.8343 21684.9976 52.8324 0.0000 0.0000 -215965.8834 0.0000 -215965.8834 -215965.8834 0.0000 17545.5756 -2972.4077 601161.1795 17545.5756 -2972.4077 LINE MINIMIZER REDUCING GRADIENT FROM 130753 TO 130.753 PRESSURE: 816 17604.7 -104.013 134.556 -110.785 17610.6 10.5047 63.9506 68.2565 17648.9 GPRESSURE: 816 -2671.31 -64.9157 92.6508 -95.2097 -2905.28 65.9119 -32.0812 91.11 -3173.06 ENERGY: 816 231.4480 709.8249 1689.8703 29.0391 -240557.7202 21811.5116 52.9978 0.0000 0.0000 -216033.0286 0.0000 -216033.0286 -216033.0286 0.0000 17621.4123 -2916.5528 601161.1795 17621.4123 -2916.5528 PRESSURE: 817 17671.9 -101.346 134.494 -108.59 17679.9 26.0997 63.5537 84.3109 17727.1 GPRESSURE: 817 -2623.6 -62.0022 98.3756 -94.4015 -2859.25 90.0458 -41.1695 108.916 -3112.94 ENERGY: 817 322.7081 759.2110 1698.5924 38.9552 -240741.3858 21952.9040 53.2473 0.0000 0.0000 -215915.7677 0.0000 -215915.7677 -215915.7677 0.0000 17692.9559 -2865.2612 601161.1795 17692.9559 -2865.2612 LINE MINIMIZER BRACKET: DX 0.00121464 0.00121464 DU -67.1452 117.261 DUDX -130753 20460.1 173811 PRESSURE: 818 17595.6 -104.596 134.895 -111.302 17600.6 8.79944 64.3351 66.488 17638.2 GPRESSURE: 818 -2677.67 -65.5793 92.0373 -95.5404 -2912.17 62.8321 -30.6414 88.9171 -3181.53 ENERGY: 818 226.1765 706.6103 1689.1178 28.4754 -240531.7651 21793.5984 52.9706 0.0000 0.0000 -216034.8162 0.0000 -216034.8162 -216034.8162 0.0000 17611.4494 -2923.7918 601161.1795 17611.4494 -2923.7918 LINE MINIMIZER BRACKET: DX 0.00105058 0.000164058 DU -68.9328 1.78761 DUDX -130753 -371.048 20460.1 PRESSURE: 819 17596.5 -104.532 134.865 -111.245 17601.6 8.9681 64.3018 66.6638 17639.2 GPRESSURE: 819 -2677.04 -65.5119 92.0906 -95.4969 -2911.48 63.1309 -30.7777 89.1306 -3180.69 ENERGY: 819 226.6283 706.8822 1689.1822 28.5203 -240534.4154 21795.3814 52.9732 0.0000 0.0000 -216034.8478 0.0000 -216034.8478 -216034.8478 0.0000 17612.4452 -2923.0676 601161.1795 17612.4452 -2923.0676 LINE MINIMIZER BRACKET: DX 1.64058e-05 0.000147652 DU -0.0315541 1.81916 DUDX -371.048 1685.99 20460.1 PRESSURE: 820 17596.3 -104.552 134.882 -111.262 17601.4 8.9217 64.3187 66.617 17639 GPRESSURE: 820 -2675.91 -65.8517 89.1006 -97.1374 -2914.69 63.5752 -27.0483 90.686 -3185.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 226.5213 706.8179 1689.1670 28.5097 -240533.8255 21794.9620 52.9726 0.0000 0.0000 -216034.8750 0.0000 -216034.8750 -216034.8750 0.0000 17612.2048 -2925.3044 601161.1795 17612.2048 -2925.3044 LINE MINIMIZER BRACKET: DX 1.25741e-05 3.83172e-06 DU -0.0587882 0.0272341 DUDX -371.048 1205.15 1685.99 PRESSURE: 821 17596.2 -104.55 134.88 -111.261 17601.3 8.90539 64.3176 66.6013 17638.9 GPRESSURE: 821 -2675.96 -65.8523 89.0937 -97.1336 -2914.74 63.5461 -27.042 90.6713 -3185.36 ENERGY: 821 226.4855 706.7964 1689.1620 28.5061 -240533.5936 21794.8190 52.9724 0.0000 0.0000 -216034.8522 0.0000 -216034.8522 -216034.8522 0.0000 17612.1324 -2925.3546 601161.1795 17612.1324 -2925.3546 LINE MINIMIZER BRACKET: DX 1.28846e-06 3.83172e-06 DU -0.0228328 0.0272341 DUDX 1044.01 1205.15 1685.99 PRESSURE: 822 17596.3 -104.552 134.882 -111.262 17601.4 8.92175 64.3184 66.6169 17639 GPRESSURE: 822 -2675.91 -65.8516 89.1006 -97.1374 -2914.69 63.5753 -27.0486 90.6859 -3185.31 ENERGY: 822 226.5213 706.8179 1689.1670 28.5097 -240533.8261 21794.9620 52.9726 0.0000 0.0000 -216034.8756 0.0000 -216034.8756 -216034.8756 0.0000 17612.2045 -2925.3046 601161.1795 17612.2045 -2925.3046 LINE MINIMIZER REDUCING GRADIENT FROM 114587 TO 114.587 PRESSURE: 823 17663.7 -118.376 139.558 -125.644 17651 -12.7964 68.4804 45.3345 17705.7 GPRESSURE: 823 -2628.71 -82.4704 86.3931 -123.11 -2879.16 47.0156 -22.6855 68.718 -3123.49 ENERGY: 823 243.3107 726.0744 1692.3038 28.9106 -240767.7171 21936.5184 53.1832 0.0000 0.0000 -216087.4160 0.0000 -216087.4160 -216087.4160 0.0000 17673.4783 -2877.1176 601161.1795 17673.4783 -2877.1176 PRESSURE: 824 17731.9 -136.199 147.712 -144.022 17690.7 -28.9587 76.1202 29.6061 17759.7 GPRESSURE: 824 -2582.47 -100.917 86.8642 -150.406 -2856.39 34.1996 -14.7442 49.8518 -3079.11 ENERGY: 824 394.2210 811.8988 1700.3145 36.2741 -240984.7398 22095.6987 53.5069 0.0000 0.0000 -215892.8257 0.0000 -215892.8257 -215892.8257 0.0000 17727.4120 -2839.3220 601161.1795 17727.4120 -2839.3220 LINE MINIMIZER BRACKET: DX 0.00153375 0.00153375 DU -52.5404 194.59 DUDX -114587 46926.7 209922 PRESSURE: 825 17644.2 -113.967 137.865 -121.074 17637.8 -7.0536 66.9367 50.9496 17687.8 GPRESSURE: 825 -2642.11 -77.4667 86.826 -115.373 -2888.01 51.4466 -24.3154 74.833 -3139.61 ENERGY: 825 224.5609 713.4230 1690.8841 28.0995 -240701.8204 21893.9313 53.1107 0.0000 0.0000 -216097.8109 0.0000 -216097.8109 -216097.8109 0.0000 17656.6125 -2889.9090 601161.1795 17656.6125 -2889.9090 LINE MINIMIZER BRACKET: DX 0.00109047 0.000443282 DU -62.9354 10.395 DUDX -114587 -300.443 46926.7 PRESSURE: 826 17646.2 -114.381 138.028 -121.506 17639.2 -7.6449 67.0847 50.3718 17689.6 GPRESSURE: 826 -2640.77 -77.9454 86.7766 -116.128 -2887.06 50.9917 -24.1593 74.2198 -3137.93 ENERGY: 826 225.9269 714.4082 1691.0046 28.1542 -240708.4569 21898.1252 53.1175 0.0000 0.0000 -216097.7203 0.0000 -216097.7203 -216097.7203 0.0000 17658.3346 -2888.5837 601161.1795 17658.3346 -2888.5837 LINE MINIMIZER BRACKET: DX 0.00109047 4.43282e-05 DU -62.9354 0.0906041 DUDX -114587 -300.443 4385.21 PRESSURE: 827 17644.4 -113.999 137.883 -121.108 17637.9 -7.11458 66.9526 50.8898 17688 GPRESSURE: 827 -2642 -77.5042 86.8224 -115.443 -2887.92 51.3971 -24.2981 74.7719 -3139.44 ENERGY: 827 224.6925 713.5189 1690.8959 28.1047 -240702.5179 21894.3488 53.1113 0.0000 0.0000 -216097.8457 0.0000 -216097.8457 -216097.8457 0.0000 17656.7761 -2889.7859 601161.1795 17656.7761 -2889.7859 LINE MINIMIZER BRACKET: DX 4.43282e-06 3.98954e-05 DU -0.0347891 0.125393 DUDX -300.443 167.885 4385.21 PRESSURE: 828 17644.4 -113.994 137.883 -121.103 17637.9 -7.11129 66.9513 50.892 17688 GPRESSURE: 828 -2642 -77.4978 86.8239 -115.432 -2887.92 51.4005 -24.3011 74.7737 -3139.46 ENERGY: 828 224.6793 713.5093 1690.8947 28.1042 -240702.4369 21894.3085 53.1113 0.0000 0.0000 -216097.8296 0.0000 -216097.8296 -216097.8296 0.0000 17656.7633 -2889.7950 601161.1795 17656.7633 -2889.7950 LINE MINIMIZER BRACKET: DX 4.43282e-07 3.98954e-05 DU -0.0160992 0.125393 DUDX 121.095 167.885 4385.21 PRESSURE: 829 17644.4 -113.999 137.883 -121.108 17637.9 -7.11456 66.9525 50.8897 17688 GPRESSURE: 829 -2642 -77.5042 86.8221 -115.443 -2887.92 51.3971 -24.2981 74.7718 -3139.44 ENERGY: 829 224.6925 713.5189 1690.8959 28.1047 -240702.5178 21894.3488 53.1113 0.0000 0.0000 -216097.8457 0.0000 -216097.8457 -216097.8457 0.0000 17656.7760 -2889.7860 601161.1795 17656.7760 -2889.7860 LINE MINIMIZER REDUCING GRADIENT FROM 101983 TO 101.983 PRESSURE: 830 17710.2 -115.9 144.385 -123.521 17695.8 -1.17573 73.0499 57.3254 17715.7 GPRESSURE: 830 -2595.31 -83.3819 86.5145 -125.878 -2838.92 66.4001 -16.8739 79.6514 -3139.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 240.2445 721.0640 1690.9525 28.6656 -240948.3868 22030.8246 53.2555 0.0000 0.0000 -216183.3800 0.0000 -216183.3800 -216183.3800 0.0000 17707.2219 -2857.9234 601161.1795 17707.2219 -2857.9234 PRESSURE: 831 17774.2 -119.348 152.159 -127.485 17748.8 7.31271 80.4186 66.3107 17742.7 GPRESSURE: 831 -2549.81 -89.5346 86.584 -137.314 -2794.45 81.6072 -9.57307 84.3538 -3144.82 ENERGY: 831 340.2002 778.6002 1696.1819 37.2610 -241175.9687 22184.9723 53.5349 0.0000 0.0000 -216085.2182 0.0000 -216085.2182 -216085.2182 0.0000 17755.2190 -2829.6955 601161.1795 17755.2190 -2829.6955 LINE MINIMIZER BRACKET: DX 0.00173272 0.00173272 DU -85.5344 98.1618 DUDX -101983 3671.88 110300 PRESSURE: 832 17703.7 -115.622 143.678 -123.194 17690.3 -1.86084 72.3837 56.5908 17713 GPRESSURE: 832 -2599.89 -82.7474 86.5353 -124.772 -2843.61 64.8136 -17.5753 79.2044 -3139.22 ENERGY: 832 234.8590 717.9295 1690.7000 28.2354 -240924.6122 22016.4384 53.2350 0.0000 0.0000 -216183.2149 0.0000 -216183.2149 -216183.2149 0.0000 17702.3173 -2860.9023 601161.1795 17702.3173 -2860.9023 LINE MINIMIZER BRACKET: DX 0.000173272 0.00173272 DU -0.165176 98.1618 DUDX -7115.68 3671.88 110300 PRESSURE: 833 17707.6 -115.781 144.102 -123.382 17693.6 -1.44522 72.7823 57.0365 17714.6 GPRESSURE: 833 -2597.13 -83.1139 86.5205 -125.427 -2840.79 65.723 -17.1393 79.4925 -3139.39 ENERGY: 833 237.9926 719.6780 1690.8375 28.4789 -240939.0048 22025.0971 53.2472 0.0000 0.0000 -216183.6735 0.0000 -216183.6735 -216183.6735 0.0000 17705.2739 -2859.1008 601161.1795 17705.2739 -2859.1008 LINE MINIMIZER BRACKET: DX 0.000104493 6.87799e-05 DU -0.458638 0.293462 DUDX -7115.68 -706.573 3671.88 PRESSURE: 834 17707.8 -115.792 144.132 -123.397 17693.8 -1.41254 72.8105 57.0703 17714.7 GPRESSURE: 834 -2596.95 -83.1396 86.5227 -125.474 -2840.6 65.7914 -17.1061 79.5171 -3139.39 ENERGY: 834 238.2096 719.7995 1690.8473 28.4959 -240939.9413 22025.6574 53.2480 0.0000 0.0000 -216183.6836 0.0000 -216183.6836 -216183.6836 0.0000 17705.4691 -2858.9830 601161.1795 17705.4691 -2858.9830 LINE MINIMIZER BRACKET: DX 6.87799e-06 6.19019e-05 DU -0.0100673 0.303529 DUDX -706.573 -284.38 3671.88 PRESSURE: 835 17708.1 -115.804 144.158 -123.41 17694 -1.37756 72.8353 57.1062 17714.8 GPRESSURE: 835 -2596.79 -83.1639 86.5226 -125.517 -2840.44 65.8578 -17.0838 79.5414 -3139.41 ENERGY: 835 238.4061 719.9096 1690.8561 28.5114 -240940.8024 22026.1757 53.2488 0.0000 0.0000 -216183.6948 0.0000 -216183.6948 -216183.6948 0.0000 17705.6417 -2858.8792 601161.1795 17705.6417 -2858.8792 LINE MINIMIZER BRACKET: DX 6.19019e-06 5.57118e-05 DU -0.0112776 0.314807 DUDX -284.38 95.5242 3671.88 LINE MINIMIZER REDUCING GRADIENT FROM 186460 TO 186.46 PRESSURE: 836 17770.9 -111.513 137.669 -119.589 17753.6 -7.85049 65.7278 51.2385 17866 GPRESSURE: 836 -2553.46 -80.5417 81.6068 -124.485 -2804.96 48.885 -18.1702 69.7342 -3005.62 ENERGY: 836 229.5250 726.4552 1688.1810 28.6925 -241183.3920 22158.7462 53.4148 0.0000 0.0000 -216298.3774 0.0000 -216298.3774 -216298.3774 0.0000 17796.7977 -2788.0145 601161.1795 17796.7977 -2788.0145 PRESSURE: 837 17835.2 -107.536 132.54 -116.083 17809 -10.5147 59.9882 49.1746 18012.8 GPRESSURE: 837 -2506.97 -78.8384 78.6005 -124.052 -2772.36 32.7339 -17.6901 60.5052 -2878.63 ENERGY: 837 330.2442 770.3682 1689.1770 34.7890 -241405.5840 22310.5697 53.6984 0.0000 0.0000 -216216.7375 0.0000 -216216.7375 -216216.7375 0.0000 17885.6365 -2719.3180 601161.1795 17885.6365 -2719.3180 LINE MINIMIZER BRACKET: DX 0.00113598 0.00113598 DU -114.683 81.64 DUDX -186460 -14919.4 157988 PRESSURE: 838 17777.2 -111.122 137.103 -119.247 17759.3 -8.31718 65.1013 50.8319 17880.8 GPRESSURE: 838 -2548.99 -80.3424 81.2253 -124.426 -2801.63 47.1927 -18.1736 68.77 -2992.64 ENERGY: 838 234.6596 729.0807 1688.1147 29.0061 -241206.5828 22172.9997 53.4379 0.0000 0.0000 -216299.2841 0.0000 -216299.2841 -216299.2841 0.0000 17805.7516 -2781.0845 601161.1795 17805.7516 -2781.0845 LINE MINIMIZER BRACKET: DX 0.000113598 0.00102238 DU -0.90665 82.5466 DUDX -14919.4 2187.89 157988 PRESSURE: 839 17776.5 -111.158 137.168 -119.276 17758.7 -8.26973 65.1748 50.8729 17879.2 GPRESSURE: 839 -2549.47 -80.354 81.2701 -124.426 -2801.97 47.3737 -18.1681 68.8752 -2994.03 ENERGY: 839 234.0539 728.7687 1688.1206 28.9684 -241204.0833 22171.4633 53.4353 0.0000 0.0000 -216299.2732 0.0000 -216299.2732 -216299.2732 0.0000 17804.7953 -2781.8239 601161.1795 17804.7953 -2781.8239 LINE MINIMIZER BRACKET: DX 1.22204e-05 0.00102238 DU -0.0108663 82.5466 DUDX 333.041 2187.89 157988 PRESSURE: 840 17777.2 -111.123 137.103 -119.247 17759.3 -8.31528 65.1011 50.8311 17880.8 GPRESSURE: 840 -2552.46 -82.159 84.644 -122.846 -2807.29 54.3487 -18.779 70.53 -2988.59 TIMING: 840 CPU: 3.05545, 0.00340091/step Wall: 3.05544, 0.00340091/step, 0.00109585 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 234.6596 729.0806 1688.1147 29.0061 -241206.5751 22172.9995 53.4379 0.0000 0.0000 -216299.2766 0.0000 -216299.2766 -216299.2766 0.0000 17805.7511 -2782.7825 601161.1795 17805.7511 -2782.7825 LINE MINIMIZER REDUCING GRADIENT FROM 173657 TO 173.657 PRESSURE: 841 17869.9 -107.101 140.726 -115.888 17850.7 17.3001 68.0128 77.075 17870.5 GPRESSURE: 841 -2481.03 -76.7944 89.3172 -125.348 -2738.47 86.9115 -5.14133 91.1362 -3052.72 ENERGY: 841 240.0261 725.3218 1688.4137 29.3387 -241437.0278 22311.9417 53.6691 0.0000 0.0000 -216388.3167 0.0000 -216388.3167 -216388.3167 0.0000 17863.6749 -2757.4058 601161.1795 17863.6749 -2757.4058 PRESSURE: 842 17963.9 -107.78 145.079 -117.229 17932.7 47.5071 71.653 107.913 17854.9 GPRESSURE: 842 -2407.13 -75.8318 93.1223 -132.332 -2682.78 119.551 7.1024 111.981 -3123.84 ENERGY: 842 377.0184 766.2972 1693.6220 36.6357 -241646.0626 22470.4967 54.0108 0.0000 0.0000 -216247.9817 0.0000 -216247.9817 -216247.9817 0.0000 17917.1712 -2737.9166 601161.1795 17917.1712 -2737.9166 LINE MINIMIZER BRACKET: DX 0.00116593 0.00116593 DU -89.0401 140.335 DUDX -173657 20682.1 214844 PRESSURE: 843 17860 -107.299 140.306 -116.015 17841.5 14.3508 67.6694 74.0608 17871.8 GPRESSURE: 843 -2488.68 -77.1773 88.817 -124.887 -2745.18 83.3757 -6.52098 88.9307 -3045.39 ENERGY: 843 233.1635 723.5286 1688.1582 28.9511 -241413.4335 22296.2722 53.6392 0.0000 0.0000 -216389.7205 0.0000 -216389.7205 -216389.7205 0.0000 17857.7529 -2759.7490 601161.1795 17857.7529 -2759.7490 LINE MINIMIZER BRACKET: DX 0.0010417 0.000124234 DU -90.4439 1.40384 DUDX -173657 -383.97 20682.1 PRESSURE: 844 17861 -107.282 140.352 -116.005 17842.4 14.6467 67.7074 74.3625 17871.7 GPRESSURE: 844 -2487.92 -77.1435 88.8698 -124.934 -2744.52 83.729 -6.3755 89.1518 -3046.11 ENERGY: 844 233.7785 723.6783 1688.1816 28.9842 -241415.8399 22297.8270 53.6421 0.0000 0.0000 -216389.7482 0.0000 -216389.7482 -216389.7482 0.0000 17858.3399 -2759.5178 601161.1795 17858.3399 -2759.5178 LINE MINIMIZER BRACKET: DX 1.24234e-05 0.00011181 DU -0.0277029 1.43154 DUDX -383.97 1691.54 20682.1 PRESSURE: 845 17860.7 -107.282 140.342 -116.002 17842.2 14.5817 67.6999 74.2969 17871.7 GPRESSURE: 845 -2488.08 -77.1451 88.8614 -124.92 -2744.65 83.6512 -6.40833 89.1073 -3045.96 ENERGY: 845 233.6446 723.6456 1688.1765 28.9770 -241415.3195 22297.4918 53.6415 0.0000 0.0000 -216389.7424 0.0000 -216389.7424 -216389.7424 0.0000 17858.2146 -2759.5658 601161.1795 17858.2146 -2759.5658 LINE MINIMIZER BRACKET: DX 2.67945e-06 0.00011181 DU -0.00575432 1.43154 DUDX 1244.4 1691.54 20682.1 PRESSURE: 846 17861 -107.282 140.352 -116.005 17842.4 14.6466 67.7073 74.3622 17871.7 GPRESSURE: 846 -2487.92 -77.1435 88.8699 -124.934 -2744.52 83.7289 -6.37566 89.1516 -3046.11 ENERGY: 846 233.7785 723.6783 1688.1816 28.9842 -241415.8403 22297.8270 53.6421 0.0000 0.0000 -216389.7486 0.0000 -216389.7486 -216389.7486 0.0000 17858.3400 -2759.5177 601161.1795 17858.3400 -2759.5177 LINE MINIMIZER REDUCING GRADIENT FROM 150609 TO 150.609 PRESSURE: 847 17916.4 -117.182 146.025 -126.817 17867 -9.65518 72.3301 51.0946 18037.7 GPRESSURE: 847 -2453.05 -87.6193 85.3669 -148.015 -2751.03 46.8407 15.9958 71.1921 -2882.42 ENERGY: 847 253.5086 712.3167 1687.9606 28.6826 -241652.0606 22441.5406 53.9056 0.0000 0.0000 -216474.1460 0.0000 -216474.1460 -216474.1460 0.0000 17940.3438 -2695.4994 601161.1795 17940.3438 -2695.4994 PRESSURE: 848 17972.9 -130.594 155.321 -141.142 17879.4 -24.7305 80.5784 37.049 18201.4 GPRESSURE: 848 -2415.37 -100.771 85.614 -173.344 -2770.95 15.6207 41.1544 57.8723 -2727.86 ENERGY: 848 416.0581 756.7684 1692.8650 34.3982 -241863.3849 22606.9308 54.3072 0.0000 0.0000 -216302.0572 0.0000 -216302.0572 -216302.0572 0.0000 18017.8804 -2638.0599 601161.1795 18017.8804 -2638.0599 LINE MINIMIZER BRACKET: DX 0.00140117 0.00140117 DU -84.3974 172.089 DUDX -150609 30152.7 213774 PRESSURE: 849 17907.2 -115.283 144.842 -124.767 17863.7 -6.25889 71.323 54.3176 18010.2 GPRESSURE: 849 -2458.9 -85.6609 85.7342 -143.979 -2748.85 52.6295 12.0578 73.8144 -2909.03 ENERGY: 849 240.2179 710.3257 1687.6365 28.2855 -241614.3545 22416.1789 53.8521 0.0000 0.0000 -216477.8580 0.0000 -216477.8580 -216477.8580 0.0000 17927.0390 -2705.5950 601161.1795 17927.0390 -2705.5950 LINE MINIMIZER BRACKET: DX 0.00116745 0.000233713 DU -88.1094 3.71197 DUDX -150609 -572.559 30152.7 PRESSURE: 850 17908.1 -115.468 144.948 -124.966 17864.1 -6.60341 71.4122 53.9904 18013 GPRESSURE: 850 -2458.33 -85.8537 85.6868 -144.378 -2749.05 52.0531 12.434 73.5491 -2906.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 241.3625 710.4473 1687.6610 28.3136 -241618.1673 22418.6886 53.8572 0.0000 0.0000 -216477.8369 0.0000 -216477.8369 -216477.8369 0.0000 17928.3732 -2704.5739 601161.1795 17928.3732 -2704.5739 LINE MINIMIZER BRACKET: DX 0.00116745 2.33713e-05 DU -88.1094 0.0210216 DUDX -150609 -572.559 2465.19 PRESSURE: 851 17907.3 -115.328 144.856 -124.814 17863.8 -6.32479 71.3337 54.2549 18010.7 GPRESSURE: 851 -2458.81 -85.707 85.7181 -144.063 -2748.9 52.5201 12.1229 73.765 -2908.52 ENERGY: 851 240.4374 710.3481 1687.6411 28.2908 -241615.1634 22416.6640 53.8531 0.0000 0.0000 -216477.9288 0.0000 -216477.9288 -216477.9288 0.0000 17927.2837 -2705.4118 601161.1795 17927.2837 -2705.4118 LINE MINIMIZER BRACKET: DX 4.54527e-06 1.88261e-05 DU -0.0708382 0.0918599 DUDX -572.559 18.2524 2465.19 LINE MINIMIZER REDUCING GRADIENT FROM 149881 TO 149.881 PRESSURE: 852 17949.4 -104.667 150.732 -114.96 17951.8 1.41433 76.3979 62.8448 18014.4 GPRESSURE: 852 -2427.53 -74.819 85.161 -130.915 -2667.55 72.6631 18.1611 78.8729 -2928.01 ENERGY: 852 224.9699 712.9886 1686.9410 29.0360 -241778.8474 22514.4334 54.0112 0.0000 0.0000 -216556.4672 0.0000 -216556.4672 -216556.4672 0.0000 17971.8602 -2674.3627 601161.1795 17971.8602 -2674.3627 PRESSURE: 853 17991.4 -95.8225 157.533 -106.926 18027.1 14.8073 82.3884 77.0888 18019.5 GPRESSURE: 853 -2396.12 -66.7401 84.6242 -120.705 -2598.17 94.5447 23.3633 85.3489 -2950.66 ENERGY: 853 289.2242 746.3595 1689.5110 34.4946 -241929.9510 22622.2468 54.2264 0.0000 0.0000 -216493.8886 0.0000 -216493.8886 -216493.8886 0.0000 18012.6407 -2648.3177 601161.1795 18012.6407 -2648.3177 LINE MINIMIZER BRACKET: DX 0.000990279 0.000990279 DU -78.5384 62.5786 DUDX -149881 -8629.85 134475 PRESSURE: 854 17953.6 -103.689 151.364 -114.065 17959.9 2.49937 76.9498 64.0153 18014.8 GPRESSURE: 854 -2424.39 -73.8823 85.0936 -129.761 -2660.07 74.7453 18.7289 79.4976 -2930.15 ENERGY: 854 227.7789 714.9019 1687.0469 29.3637 -241794.5638 22524.7439 54.0301 0.0000 0.0000 -216556.6983 0.0000 -216556.6983 -216556.6983 0.0000 17976.0947 -2671.5392 601161.1795 17976.0947 -2671.5392 LINE MINIMIZER BRACKET: DX 9.90279e-05 0.000891251 DU -0.231086 62.8097 DUDX -8629.85 5484.99 134475 PRESSURE: 855 17952.2 -104.026 151.14 -114.373 17957.1 2.11378 76.7548 63.599 18014.6 GPRESSURE: 855 -2425.47 -74.2066 85.1126 -130.164 -2662.68 73.9988 18.5369 79.2894 -2929.39 ENERGY: 855 226.6990 714.1825 1687.0056 29.2393 -241789.0234 22521.1172 54.0234 0.0000 0.0000 -216556.7563 0.0000 -216556.7563 -216556.7563 0.0000 17974.6214 -2672.5116 601161.1795 17974.6214 -2672.5116 LINE MINIMIZER BRACKET: DX 6.42921e-05 3.47359e-05 DU -0.289071 0.0579849 DUDX -8629.85 483.487 5484.99 PRESSURE: 856 17951.9 -104.088 151.095 -114.43 17956.6 2.03166 76.7145 63.513 18014.6 GPRESSURE: 856 -2425.68 -74.265 85.115 -130.242 -2663.18 73.849 18.4937 79.2404 -2929.25 ENERGY: 856 226.5100 714.0535 1686.9984 29.2169 -241788.0656 22520.4455 54.0222 0.0000 0.0000 -216556.8191 0.0000 -216556.8191 -216556.8191 0.0000 17974.3371 -2672.7030 601161.1795 17974.3371 -2672.7030 LINE MINIMIZER BRACKET: DX 5.78629e-05 6.42921e-06 DU -0.35186 0.0627886 DUDX -8629.85 -442.377 483.487 PRESSURE: 857 17951.9 -104.082 151.098 -114.423 17956.6 2.04279 76.7175 63.5253 18014.6 GPRESSURE: 857 -2425.65 -74.2589 85.1129 -130.231 -2663.12 73.8672 18.4958 79.2499 -2929.25 ENERGY: 857 226.5287 714.0663 1686.9991 29.2192 -241788.1068 22520.5176 54.0223 0.0000 0.0000 -216556.7535 0.0000 -216556.7535 -216556.7535 0.0000 17974.3768 -2672.6725 601161.1795 17974.3768 -2672.6725 LINE MINIMIZER BRACKET: DX 5.78629e-05 6.42921e-07 DU -0.35186 0.0655544 DUDX -8629.85 -442.377 -349.37 PRESSURE: 858 17951.9 -104.088 151.095 -114.43 17956.6 2.03151 76.7146 63.5131 18014.6 GPRESSURE: 858 -2425.68 -74.2651 85.1151 -130.242 -2663.18 73.8489 18.4938 79.2405 -2929.25 ENERGY: 858 226.5100 714.0535 1686.9984 29.2169 -241788.0656 22520.4455 54.0222 0.0000 0.0000 -216556.8191 0.0000 -216556.8191 -216556.8191 0.0000 17974.3370 -2672.7032 601161.1795 17974.3370 -2672.7032 LINE MINIMIZER REDUCING GRADIENT FROM 137553 TO 137.553 PRESSURE: 859 18008.8 -114.376 150.68 -125.65 17970.2 0.705341 75.4699 62.8487 18055.5 GPRESSURE: 859 -2381.25 -82.7435 78.1616 -141.036 -2671.58 72.9639 14.7503 88.1919 -2895.53 ENERGY: 859 229.2653 709.4227 1687.1519 31.7484 -241948.1584 22609.2559 54.2202 0.0000 0.0000 -216627.0940 0.0000 -216627.0940 -216627.0940 0.0000 18011.5298 -2649.4562 601161.1795 18011.5298 -2649.4562 PRESSURE: 860 18066 -125.853 149.933 -138.063 17968.7 6.33437 73.8975 69.138 18096.7 GPRESSURE: 860 -2338.29 -98.5751 75.1816 -159.029 -2703.18 80.2684 9.60807 103.941 -2869.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 323.9717 738.4883 1689.6644 37.6901 -242094.9910 22708.0503 54.4953 0.0000 0.0000 -216542.6309 0.0000 -216542.6309 -216542.6309 0.0000 18043.8063 -2637.0095 601161.1795 18043.8063 -2637.0095 LINE MINIMIZER BRACKET: DX 0.0010712 0.0010712 DU -70.2749 84.463 DUDX -137553 6506.01 151682 PRESSURE: 861 18003.1 -113.289 150.727 -124.47 17969.6 0.505117 75.6011 62.5813 18051.4 GPRESSURE: 861 -2387.14 -86.6666 84.009 -144.737 -2679.75 77.1882 15.5537 90.3081 -2902.33 ENERGY: 861 224.8297 708.3573 1687.0315 31.3319 -241932.8142 22599.9436 54.1969 0.0000 0.0000 -216627.1233 0.0000 -216627.1233 -216627.1233 0.0000 18008.0271 -2656.4090 601161.1795 18008.0271 -2656.4090 LINE MINIMIZER BRACKET: DX 0.000964081 0.00010712 DU -70.3042 0.0293163 DUDX -137553 -8101.6 6506.01 PRESSURE: 862 18005.9 -113.808 150.703 -125.033 17969.9 0.581784 75.5385 62.689 18053.4 GPRESSURE: 862 -2385 -87.125 83.6581 -145.298 -2680.45 77.2151 15.3405 90.8092 -2900.77 ENERGY: 862 226.8508 708.8218 1687.0857 31.5245 -241940.2997 22604.4378 54.2080 0.0000 0.0000 -216627.3711 0.0000 -216627.3711 -216627.3711 0.0000 18009.7230 -2655.4098 601161.1795 18009.7230 -2655.4098 LINE MINIMIZER BRACKET: DX 5.18099e-05 5.53102e-05 DU -0.247764 0.27708 DUDX -8101.6 -1098.34 6506.01 PRESSURE: 863 18006.2 -113.854 150.69 -125.087 17970 0.591727 75.5208 62.7039 18053.6 GPRESSURE: 863 -2384.76 -87.1638 83.6107 -145.353 -2680.51 77.2174 15.3058 90.8655 -2900.61 ENERGY: 863 227.0792 708.8761 1687.0918 31.5455 -241941.0368 22604.9176 54.2092 0.0000 0.0000 -216627.3172 0.0000 -216627.3172 -216627.3172 0.0000 18009.9136 -2655.2922 601161.1795 18009.9136 -2655.2922 LINE MINIMIZER BRACKET: DX 5.18099e-05 5.53102e-06 DU -0.247764 0.053866 DUDX -8101.6 -1098.34 -350.566 PRESSURE: 864 18005.9 -113.808 150.703 -125.033 17969.9 0.581968 75.5387 62.689 18053.4 GPRESSURE: 864 -2385 -87.1252 83.6581 -145.298 -2680.45 77.2153 15.3406 90.8092 -2900.77 ENERGY: 864 226.8508 708.8218 1687.0857 31.5245 -241940.2998 22604.4378 54.2080 0.0000 0.0000 -216627.3711 0.0000 -216627.3711 -216627.3711 0.0000 18009.7231 -2655.4096 601161.1795 18009.7231 -2655.4096 LINE MINIMIZER REDUCING GRADIENT FROM 136400 TO 136.4 PRESSURE: 865 18051.1 -104.261 145.631 -116.688 18027.8 -0.591679 69.4828 62.0352 18156.1 GPRESSURE: 865 -2355.39 -71.6511 72.6242 -135.095 -2639.3 74.2867 2.01531 83.3815 -2806.36 ENERGY: 865 231.3324 705.4783 1686.1558 29.6489 -242126.0488 22695.1748 54.5000 0.0000 0.0000 -216723.7586 0.0000 -216723.7586 -216723.7586 0.0000 18078.2879 -2600.3491 601161.1795 18078.2879 -2600.3491 PRESSURE: 866 18098.3 -94.4439 140.589 -108.072 18081.4 4.22014 63.4576 67.3677 18257.7 GPRESSURE: 866 -2323.16 -57.4297 62.7206 -125.758 -2601.17 74.095 -11.0191 77.8274 -2715.98 ENERGY: 866 307.1622 737.0125 1688.5267 31.8437 -242292.4704 22800.3203 54.8960 0.0000 0.0000 -216672.7090 0.0000 -216672.7090 -216672.7090 0.0000 18145.8004 -2546.7682 601161.1795 18145.8004 -2546.7682 LINE MINIMIZER BRACKET: DX 0.00124702 0.00124702 DU -96.3874 51.0495 DUDX -136400 -18077.6 100437 PRESSURE: 867 18058.1 -102.772 144.85 -115.384 18036.2 -0.240622 68.5528 62.4693 18171.7 GPRESSURE: 867 -2350.63 -69.3981 71.0235 -133.63 -2633.3 74.1001 0.00904278 82.4366 -2792.31 ENERGY: 867 238.3369 708.0036 1686.3094 29.7311 -242152.8635 22710.2974 54.5539 0.0000 0.0000 -216725.6311 0.0000 -216725.6311 -216725.6311 0.0000 18088.6637 -2592.0816 601161.1795 18088.6637 -2592.0816 LINE MINIMIZER BRACKET: DX 0.000190997 0.00105603 DU -1.87248 52.922 DUDX -18077.6 -31.4658 100437 LINE MINIMIZER REDUCING GRADIENT FROM 149565 TO 149.565 PRESSURE: 868 18097.7 -106.586 156.533 -120.416 18074.8 -5.31753 79.3714 57.9462 18128.5 GPRESSURE: 868 -2327.91 -71.727 84.4264 -136.616 -2606.45 63.2287 16.7989 75.8012 -2857.16 ENERGY: 868 230.3309 712.3839 1687.0097 28.8413 -242317.4254 22794.8527 54.8290 0.0000 0.0000 -216809.1779 0.0000 -216809.1779 -216809.1779 0.0000 18100.3544 -2597.1744 601161.1795 18100.3544 -2597.1744 PRESSURE: 869 18138.3 -113.895 169.348 -128.943 18106.3 -6.39524 91.3224 57.4239 18085 GPRESSURE: 869 -2303.22 -77.8631 98.3795 -143.52 -2586.43 52.0262 33.6043 68.7888 -2923.97 ENERGY: 869 304.3449 743.1565 1690.5576 31.5029 -242464.1672 22892.1479 55.1777 0.0000 0.0000 -216747.2797 0.0000 -216747.2797 -216747.2797 0.0000 18109.8658 -2604.5394 601161.1795 18109.8658 -2604.5394 LINE MINIMIZER BRACKET: DX 0.0010419 0.0010419 DU -83.5468 61.8982 DUDX -149565 -10810.2 128174 PRESSURE: 870 18101.7 -107.164 157.775 -121.116 18078.3 -5.61228 80.5274 57.7077 18124.2 GPRESSURE: 870 -2325.53 -72.1835 85.8043 -137.135 -2604.14 62.1202 18.4855 75.1282 -2863.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 234.0295 714.2197 1687.2304 28.9487 -242332.8477 22803.9990 54.8606 0.0000 0.0000 -216809.5598 0.0000 -216809.5598 -216809.5598 0.0000 18101.4137 -2597.7971 601161.1795 18101.4137 -2597.7971 LINE MINIMIZER BRACKET: DX 0.00010419 0.000937713 DU -0.381951 62.2801 DUDX -10810.2 2983.96 128174 PRESSURE: 871 18100.8 -107.031 157.498 -120.956 18077.5 -5.55201 80.2688 57.757 18125.2 GPRESSURE: 871 -2326.07 -72.0809 85.4975 -137.015 -2604.66 62.3684 18.1066 75.2826 -2862.26 ENERGY: 871 233.1251 713.7734 1687.1773 28.9215 -242329.4496 22801.9337 54.8535 0.0000 0.0000 -216809.6651 0.0000 -216809.6651 -216809.6651 0.0000 18101.1707 -2597.6624 601161.1795 18101.1707 -2597.6624 LINE MINIMIZER BRACKET: DX 8.08139e-05 2.33765e-05 DU -0.487288 0.105337 DUDX -10810.2 -137.963 2983.96 LINE MINIMIZER REDUCING GRADIENT FROM 143553 TO 143.553 PRESSURE: 872 18151.3 -94.3123 153.02 -109.281 18128 -5.48648 74.8609 58.5339 18241.1 GPRESSURE: 872 -2300.32 -63.0093 84.9346 -116.936 -2570.37 57.2551 19.3971 78.6972 -2748.69 ENERGY: 872 222.1506 711.2265 1687.3822 28.4352 -242475.9678 22876.7222 55.1004 0.0000 0.0000 -216894.9507 0.0000 -216894.9507 -216894.9507 0.0000 18173.4526 -2539.7919 601161.1795 18173.4526 -2539.7919 PRESSURE: 873 18202.6 -83.346 149.009 -99.3607 18172.4 -3.17896 69.9202 61.552 18357.2 GPRESSURE: 873 -2272.01 -55.7027 84.7638 -98.1104 -2541.36 52.6505 21.1115 82.5291 -2638.44 ENERGY: 873 278.6598 735.8491 1690.2245 31.7486 -242605.6197 22963.4155 55.4251 0.0000 0.0000 -216850.2971 0.0000 -216850.2971 -216850.2971 0.0000 18244.0734 -2483.9347 601161.1795 18244.0734 -2483.9347 LINE MINIMIZER BRACKET: DX 0.00104532 0.00104532 DU -85.2855 44.6536 DUDX -143553 -19798 104485 PRESSURE: 874 18159.3 -92.4689 152.35 -107.604 18135.5 -5.2706 74.0426 58.8619 18259.4 GPRESSURE: 874 -2296.03 -61.7328 84.8851 -113.889 -2565.44 56.5157 19.6243 79.2529 -2731.03 ENERGY: 874 226.6027 713.2754 1687.6478 28.6933 -242497.6893 22889.6248 55.1467 0.0000 0.0000 -216896.6986 0.0000 -216896.6986 -216896.6986 0.0000 18184.7233 -2530.8355 601161.1795 18184.7233 -2530.8355 LINE MINIMIZER BRACKET: DX 0.000165522 0.000879803 DU -1.74795 46.4016 DUDX -19798 -236.485 104485 PRESSURE: 875 18163.6 -91.5079 152.001 -106.729 18139.3 -5.13389 73.6162 59.058 18269.2 GPRESSURE: 875 -2293.73 -61.0796 84.8649 -112.279 -2562.88 56.1016 19.7557 79.5558 -2721.68 ENERGY: 875 229.6640 714.6560 1687.8212 28.8731 -242509.0328 22896.6045 55.1720 0.0000 0.0000 -216896.2419 0.0000 -216896.2419 -216896.2419 0.0000 18190.6968 -2526.0979 601161.1795 18190.6968 -2526.0979 LINE MINIMIZER BRACKET: DX 0.000165522 8.79803e-05 DU -1.74795 0.456702 DUDX -19798 -236.485 10225.4 PRESSURE: 876 18159.7 -92.3742 152.311 -107.517 18135.9 -5.26739 73.9965 58.87 18260.4 GPRESSURE: 876 -2295.81 -61.6706 84.8844 -113.731 -2565.17 56.4654 19.6339 79.2712 -2730.1 ENERGY: 876 226.8872 713.4045 1687.6642 28.7100 -242498.8168 22890.3178 55.1492 0.0000 0.0000 -216896.6837 0.0000 -216896.6837 -216896.6837 0.0000 18185.3211 -2530.3602 601161.1795 18185.3211 -2530.3602 LINE MINIMIZER BRACKET: DX 0.000165522 8.79803e-06 DU -1.74795 0.0149065 DUDX -19798 -236.485 808.932 PRESSURE: 877 18159.3 -92.4601 152.353 -107.597 18135.5 -5.28033 74.0455 58.852 18259.5 GPRESSURE: 877 -2296.01 -61.7299 84.8959 -113.872 -2565.42 56.4961 19.6307 79.2453 -2730.95 ENERGY: 877 226.6308 713.2880 1687.6494 28.6949 -242497.8321 22889.6946 55.1469 0.0000 0.0000 -216896.7274 0.0000 -216896.7274 -216896.7274 0.0000 18184.7773 -2530.7940 601161.1795 18184.7773 -2530.7940 LINE MINIMIZER BRACKET: DX 8.79803e-07 7.91823e-06 DU -0.0287288 0.0436353 DUDX -236.485 -132.454 808.932 LINE MINIMIZER REDUCING GRADIENT FROM 125278 TO 125.278 PRESSURE: 878 18205 -85.852 165.739 -101.874 18189.2 18.1005 86.6182 82.8233 18253.8 GPRESSURE: 878 -2266.75 -58.4948 103.514 -118.791 -2529.8 79.089 37.034 105.577 -2768.52 ENERGY: 878 225.7069 708.4713 1688.8611 27.5907 -242652.9556 22969.8362 55.4558 0.0000 0.0000 -216977.0337 0.0000 -216977.0337 -216977.0337 0.0000 18216.0050 -2521.6895 601161.1795 18216.0050 -2521.6895 PRESSURE: 879 18251.2 -81.1182 178.031 -98.0258 18237.1 46.9004 98.0984 112.214 18246.3 GPRESSURE: 879 -2236.01 -57.0778 121.991 -126.115 -2498.67 103.981 53.4363 133.754 -2810.79 ENERGY: 879 304.3222 736.5413 1693.2123 31.2983 -242789.2237 23063.5163 55.8673 0.0000 0.0000 -216904.4661 0.0000 -216904.4661 -216904.4661 0.0000 18244.8709 -2515.1554 601161.1795 18244.8709 -2515.1554 LINE MINIMIZER BRACKET: DX 0.00124676 0.00124676 DU -80.3063 72.5676 DUDX -125278 -3742.1 118181 PRESSURE: 880 18209.5 -85.2753 167.028 -101.385 18194.3 20.7162 87.8258 85.4974 18253.1 GPRESSURE: 880 -2266.89 -56.0483 108.757 -122.987 -2522.44 82.9422 41.564 108.96 -2766.99 TIMING: 880 CPU: 3.19195, 0.00341262/step Wall: 3.19195, 0.00341262/step, 0.0010617 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 229.9745 709.7976 1689.1494 27.7261 -242667.4390 22978.5687 55.4924 0.0000 0.0000 -216976.7304 0.0000 -216976.7304 -216976.7304 0.0000 18218.9900 -2518.7741 601161.1795 18218.9900 -2518.7741 LINE MINIMIZER BRACKET: DX 0.00124676 0.000124676 DU -80.3063 0.303268 DUDX -125278 -3742.1 8378.56 PRESSURE: 881 18206.4 -85.6666 166.136 -101.716 18190.8 18.8957 86.9914 83.6381 18253.6 GPRESSURE: 881 -2268.96 -56.204 107.453 -122.552 -2524.73 81.3048 40.3785 107.075 -2764.17 ENERGY: 881 226.9098 708.8276 1688.9419 27.6243 -242657.3408 22972.4677 55.4668 0.0000 0.0000 -216977.1027 0.0000 -216977.1027 -216977.1027 0.0000 18216.9176 -2519.2900 601161.1795 18216.9176 -2519.2900 LINE MINIMIZER BRACKET: DX 3.77801e-05 8.68959e-05 DU -0.0690559 0.372324 DUDX -3742.1 -115.708 8378.56 LINE MINIMIZER REDUCING GRADIENT FROM 121186 TO 121.186 PRESSURE: 882 18249.4 -87.1751 160.024 -103.873 18199.3 3.71863 79.962 69.0017 18303.5 GPRESSURE: 882 -2235.28 -63.3337 98.984 -134.974 -2530.71 59.0745 32.2647 98.0338 -2717.18 ENERGY: 882 246.5489 710.7656 1688.0115 26.4192 -242810.7629 23047.5503 55.8014 0.0000 0.0000 -217035.6661 0.0000 -217035.6661 -217035.6661 0.0000 18250.7346 -2494.3878 601161.1795 18250.7346 -2494.3878 PRESSURE: 883 18294.2 -92.9064 155.735 -110.254 18194.5 0.314582 74.7569 66.1405 18349.4 GPRESSURE: 883 -2198.72 -74.596 91.3022 -151.459 -2547.18 44.415 24.7663 96.2975 -2680.66 ENERGY: 883 380.4029 750.4946 1689.6626 28.7798 -242945.0242 23136.1572 56.2221 0.0000 0.0000 -216903.3050 0.0000 -216903.3050 -216903.3050 0.0000 18279.3667 -2475.5197 601161.1795 18279.3667 -2475.5197 LINE MINIMIZER BRACKET: DX 0.00127036 0.00127036 DU -58.5634 132.361 DUDX -121186 28863.9 178060 PRESSURE: 884 18241 -86.5607 161.044 -103.132 18198.7 5.6932 81.1583 70.8713 18294.3 GPRESSURE: 884 -2241.94 -61.607 100.643 -132.209 -2528.65 62.8875 33.7741 99.2011 -2725.38 ENERGY: 884 233.8000 707.3706 1687.9921 26.3835 -242782.6847 23032.0923 55.7303 0.0000 0.0000 -217039.3159 0.0000 -217039.3159 -217039.3159 0.0000 18244.6743 -2498.6551 601161.1795 18244.6743 -2498.6551 LINE MINIMIZER BRACKET: DX 0.00102579 0.000244568 DU -62.2132 3.64979 DUDX -121186 -278.362 28863.9 PRESSURE: 885 18241.9 -86.6108 160.941 -103.196 18198.8 5.47363 81.038 70.663 18295.2 GPRESSURE: 885 -2241.28 -61.7685 100.484 -132.476 -2528.82 62.5024 33.6255 99.0692 -2724.54 ENERGY: 885 234.8776 707.6374 1687.9889 26.3813 -242785.5272 23033.6152 55.7372 0.0000 0.0000 -217039.2896 0.0000 -217039.2896 -217039.2896 0.0000 18245.2917 -2498.2144 601161.1795 18245.2917 -2498.2144 LINE MINIMIZER BRACKET: DX 0.00102579 2.44568e-05 DU -62.2132 0.0263029 DUDX -121186 -278.362 2612.84 PRESSURE: 886 18241.1 -86.5717 161.042 -103.146 18198.7 5.66806 81.1554 70.8481 18294.4 GPRESSURE: 886 -2241.88 -61.6341 100.635 -132.242 -2528.65 62.8486 33.7676 99.1827 -2725.3 ENERGY: 886 233.9088 707.3974 1687.9918 26.3833 -242782.9720 23032.2434 55.7310 0.0000 0.0000 -217039.3164 0.0000 -217039.3164 -217039.3164 0.0000 18244.7354 -2498.6114 601161.1795 18244.7354 -2498.6114 LINE MINIMIZER BRACKET: DX 2.51426e-06 2.19425e-05 DU -0.000494257 0.0267972 DUDX -278.362 19.0045 2612.84 LINE MINIMIZER REDUCING GRADIENT FROM 139366 TO 139.366 PRESSURE: 887 18268.1 -79.8775 158.859 -97.2697 18223.6 13.3482 78.0904 79.1699 18313.6 GPRESSURE: 887 -2222.76 -61.3328 99.4485 -125.208 -2507.27 75.3444 29.7971 118.093 -2708.44 ENERGY: 887 230.1364 710.9736 1686.0711 27.2400 -242956.8045 23117.4169 56.1272 0.0000 0.0000 -217128.8394 0.0000 -217128.8394 -217128.8394 0.0000 18268.4297 -2479.4896 601161.1795 18268.4297 -2479.4896 PRESSURE: 888 18301.2 -72.8357 155.053 -91.0472 18239 26.4395 73.4037 92.9034 18335.1 GPRESSURE: 888 -2195.08 -61.513 97.2745 -119.144 -2494.54 91.5464 24.9455 140.636 -2688.13 ENERGY: 888 309.1828 758.3339 1687.6644 32.6488 -243102.3229 23221.7904 56.6295 0.0000 0.0000 -217036.0731 0.0000 -217036.0731 -217036.0731 0.0000 18291.7640 -2459.2488 601161.1795 18291.7640 -2459.2488 LINE MINIMIZER BRACKET: DX 0.00129628 0.00129628 DU -89.5231 92.7663 DUDX -139366 1409.02 142725 PRESSURE: 889 18265.2 -80.5826 159.148 -97.8931 18221.6 12.3493 78.4674 78.1069 18311.6 GPRESSURE: 889 -2225.05 -61.3304 99.6216 -125.83 -2508.99 73.9889 30.2306 116.043 -2710.29 ENERGY: 889 226.7700 708.6032 1686.1070 26.9250 -242940.6857 23108.0651 56.0828 0.0000 0.0000 -217128.1327 0.0000 -217128.1327 -217128.1327 0.0000 18266.1052 -2481.4429 601161.1795 18266.1052 -2481.4429 LINE MINIMIZER BRACKET: DX 0.000129628 0.00129628 DU -0.706791 92.7663 DUDX -12851.4 1409.02 142725 PRESSURE: 890 18267.8 -79.9676 158.884 -97.3522 18223.4 13.254 78.1253 79.0677 18313.4 GPRESSURE: 890 -2223 -61.3299 99.4656 -125.245 -2507.44 75.2567 29.831 117.876 -2708.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 229.7473 710.6763 1686.0766 27.1935 -242955.1350 23116.4488 56.1226 0.0000 0.0000 -217128.8700 0.0000 -217128.8700 -217128.8700 0.0000 18268.2063 -2479.6928 601161.1795 18268.2063 -2479.6928 LINE MINIMIZER BRACKET: DX 0.000116318 1.33097e-05 DU -0.73731 0.0305192 DUDX -12851.4 -186.227 1409.02 PRESSURE: 891 18267.9 -79.9548 158.884 -97.3393 18223.4 13.2663 78.124 79.0834 18313.4 GPRESSURE: 891 -2222.99 -61.3256 99.4672 -125.228 -2507.43 75.2706 29.8286 117.903 -2708.63 ENERGY: 891 229.7852 710.7021 1686.0764 27.1968 -242955.3635 23116.5414 56.1230 0.0000 0.0000 -217128.9386 0.0000 -217128.9386 -217128.9386 0.0000 18268.2186 -2479.6856 601161.1795 18268.2186 -2479.6856 LINE MINIMIZER BRACKET: DX 1.33097e-06 1.19787e-05 DU -0.068642 0.0991612 DUDX -186.227 -41.642 1409.02 LINE MINIMIZER REDUCING GRADIENT FROM 125866 TO 125.866 PRESSURE: 892 18312.9 -80.0127 153.186 -98.3644 18261.8 4.50133 72.1538 70.6183 18288.5 GPRESSURE: 892 -2181.65 -64.8823 101.858 -128.503 -2479.14 57.4425 28.2521 112.973 -2753.07 ENERGY: 892 233.9015 714.1566 1686.8290 29.1114 -243103.6344 23191.6396 56.4759 0.0000 0.0000 -217191.5204 0.0000 -217191.5204 -217191.5204 0.0000 18287.7617 -2471.2866 601161.1795 18287.7617 -2471.2866 PRESSURE: 893 18357.8 -77.7402 145.992 -97.0587 18288.9 -0.465805 64.6886 65.9498 18263.7 GPRESSURE: 893 -2138.38 -67.0941 102.899 -130.367 -2458.76 42.1214 25.1022 110.458 -2805.1 ENERGY: 893 345.0275 760.2371 1692.0713 38.0695 -243227.7347 23282.9555 56.9867 0.0000 0.0000 -217052.3872 0.0000 -217052.3872 -217052.3872 0.0000 18303.4722 -2467.4117 601161.1795 18303.4722 -2467.4117 LINE MINIMIZER BRACKET: DX 0.00129548 0.00129548 DU -62.5818 139.133 DUDX -125866 30024.5 186508 PRESSURE: 894 18304.4 -80.1996 154.389 -98.3654 18255.4 5.86454 73.4088 71.9229 18293.3 GPRESSURE: 894 -2189.75 -64.2938 101.518 -127.934 -2483.88 60.8581 28.683 113.762 -2743.94 ENERGY: 894 224.7737 710.0161 1686.3469 28.1758 -243077.1156 23176.0288 56.3960 0.0000 0.0000 -217195.3783 0.0000 -217195.3783 -217195.3783 0.0000 18284.3377 -2472.5241 601161.1795 18284.3377 -2472.5241 LINE MINIMIZER BRACKET: DX 0.0010472 0.000248277 DU -66.4397 3.85792 DUDX -125866 -287.435 30024.5 PRESSURE: 895 18305.2 -80.1819 154.275 -98.3665 18256.1 5.72732 73.2893 71.7914 18292.8 GPRESSURE: 895 -2188.94 -64.3505 101.556 -127.986 -2483.4 60.5307 28.6476 113.684 -2744.86 ENERGY: 895 225.5054 710.3366 1686.3880 28.2555 -243079.8540 23177.5594 56.4037 0.0000 0.0000 -217195.4053 0.0000 -217195.4053 -217195.4053 0.0000 18284.6796 -2472.3998 601161.1795 18284.6796 -2472.3998 LINE MINIMIZER BRACKET: DX 2.48277e-05 0.000223449 DU -0.0270357 3.88496 DUDX -287.435 2712.49 30024.5 PRESSURE: 896 18304.9 -80.188 154.306 -98.3684 18255.8 5.77306 73.324 71.8355 18293 GPRESSURE: 896 -2189.22 -64.3272 101.533 -127.968 -2483.56 60.6432 28.6527 113.709 -2744.51 ENERGY: 896 225.2398 710.2204 1686.3732 28.2268 -243078.8395 23177.0213 56.4010 0.0000 0.0000 -217195.3571 0.0000 -217195.3571 -217195.3571 0.0000 18284.5692 -2472.4326 601161.1795 18284.5692 -2472.4326 LINE MINIMIZER BRACKET: DX 8.85784e-06 0.000223449 DU -0.0482373 3.88496 DUDX 1642.1 2712.49 30024.5 PRESSURE: 897 18305.2 -80.1818 154.275 -98.3666 18256.1 5.72724 73.2893 71.7915 18292.8 GPRESSURE: 897 -2188.94 -64.3504 101.556 -127.986 -2483.4 60.5306 28.6475 113.685 -2744.86 ENERGY: 897 225.5054 710.3366 1686.3880 28.2555 -243079.8533 23177.5594 56.4037 0.0000 0.0000 -217195.4046 0.0000 -217195.4046 -217195.4046 0.0000 18284.6796 -2472.3997 601161.1795 18284.6796 -2472.3997 LINE MINIMIZER REDUCING GRADIENT FROM 107033 TO 107.033 PRESSURE: 898 18394 -65.6564 154.26 -85.0372 18334.6 4.06473 72.9208 69.9163 18485.8 GPRESSURE: 898 -2128.75 -44.1472 113.878 -110.863 -2435.83 60.8415 28.603 103.48 -2566.84 ENERGY: 898 275.7565 715.5512 1685.7212 30.5419 -243279.6135 23266.8372 56.9491 0.0000 0.0000 -217248.2564 0.0000 -217248.2564 -217248.2564 0.0000 18404.7784 -2377.1383 601161.1795 18404.7784 -2377.1383 PRESSURE: 899 18486.4 -55.4014 155.598 -75.9784 18406 8.76073 73.9046 74.3978 18674.1 GPRESSURE: 899 -2061.36 -29.0311 127.963 -98.5944 -2394.23 61.9571 30.2715 93.6931 -2394.08 ENERGY: 899 502.9743 782.8857 1690.3156 40.6305 -243430.6995 23386.9842 57.7182 0.0000 0.0000 -216969.1909 0.0000 -216969.1909 -216969.1909 0.0000 18522.1687 -2283.2220 601161.1795 18522.1687 -2283.2220 LINE MINIMIZER BRACKET: DX 0.00203493 0.00203493 DU -52.8518 279.066 DUDX -107033 55118.8 216888 PRESSURE: 900 18363.5 -70.1118 154.073 -89.087 18308.8 3.9443 72.8535 69.8688 18420.7 GPRESSURE: 900 -2154.09 -53.4773 111.539 -117.295 -2455.86 57.1317 25.7801 101.123 -2620.33 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00340263 s/step 0.0196912 days/ns 216.043 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 238.7053 706.6197 1685.3670 28.9196 -243217.0712 23233.1910 56.7387 0.0000 0.0000 -217267.5300 0.0000 -217267.5300 -217267.5300 0.0000 18364.3291 -2410.0946 601161.1795 18364.3291 -2410.0946 LINE MINIMIZER BRACKET: DX 0.00134335 0.000691587 DU -72.1254 19.2736 DUDX -107033 -281.654 55118.8 PRESSURE: 901 18366.5 -69.6436 154.076 -88.6582 18311.4 3.92617 72.8452 69.8444 18427.2 GPRESSURE: 901 -2152.01 -52.825 111.96 -116.737 -2454.3 57.1533 25.7869 100.778 -2614.33 ENERGY: 901 241.4831 707.1609 1685.3742 29.0395 -243223.5919 23236.4037 56.7585 0.0000 0.0000 -217267.3720 0.0000 -217267.3720 -217267.3720 0.0000 18368.3903 -2406.8777 601161.1795 18368.3903 -2406.8777 LINE MINIMIZER BRACKET: DX 0.00134335 6.91587e-05 DU -72.1254 0.157992 DUDX -107033 -281.654 5232.96 PRESSURE: 902 18363.8 -70.0632 154.069 -89.042 18309 3.9438 72.8482 69.8684 18421.4 GPRESSURE: 902 -2153.9 -53.4117 111.575 -117.237 -2455.7 57.1343 25.7745 101.095 -2619.73 ENERGY: 902 238.9738 706.6705 1685.3674 28.9312 -243217.7349 23233.5128 56.7406 0.0000 0.0000 -217267.5385 0.0000 -217267.5385 -217267.5385 0.0000 18364.7329 -2409.7754 601161.1795 18364.7329 -2409.7754 LINE MINIMIZER BRACKET: DX 6.91587e-06 6.22428e-05 DU -0.00852446 0.166516 DUDX -281.654 269.644 5232.96 PRESSURE: 903 18363.8 -70.0651 154.071 -89.0444 18309 3.9504 72.8503 69.8747 18421.3 GPRESSURE: 903 -2153.91 -53.4145 111.575 -117.237 -2455.72 57.142 25.7756 101.103 -2619.79 ENERGY: 903 238.9469 706.6654 1685.3674 28.9300 -243217.6772 23233.4805 56.7404 0.0000 0.0000 -217267.5466 0.0000 -217267.5466 -217267.5466 0.0000 18364.6911 -2409.8082 601161.1795 18364.6911 -2409.8082 LINE MINIMIZER BRACKET: DX 6.22428e-06 6.91587e-07 DU -0.0165883 0.00806384 DUDX -281.654 214.673 269.644 PRESSURE: 904 18363.8 -70.0727 154.078 -89.0516 18309 3.94152 72.8584 69.8647 18421.2 GPRESSURE: 904 -2153.91 -53.4222 111.578 -117.251 -2455.74 57.1322 25.7845 101.094 -2619.85 ENERGY: 904 238.9226 706.6608 1685.3674 28.9289 -243217.6006 23233.4568 56.7403 0.0000 0.0000 -217267.5238 0.0000 -217267.5238 -217267.5238 0.0000 18364.6607 -2409.8317 601161.1795 18364.6607 -2409.8317 LINE MINIMIZER BRACKET: DX 6.22428e-07 6.91587e-07 DU -0.0228142 0.00806384 DUDX 164.824 214.673 269.644 PRESSURE: 905 18363.8 -70.065 154.071 -89.0444 18309 3.95039 72.8503 69.8747 18421.3 GPRESSURE: 905 -2153.91 -53.4144 111.575 -117.237 -2455.72 57.142 25.7756 101.103 -2619.79 ENERGY: 905 238.9469 706.6654 1685.3674 28.9300 -243217.6773 23233.4805 56.7404 0.0000 0.0000 -217267.5467 0.0000 -217267.5467 -217267.5467 0.0000 18364.6909 -2409.8084 601161.1795 18364.6909 -2409.8084 LINE MINIMIZER REDUCING GRADIENT FROM 148589 TO 148.589 PRESSURE: 906 18395.2 -66.6415 161.657 -86.7695 18341 2.04977 80.3175 67.4641 18356.5 GPRESSURE: 906 -2152.62 -48.7575 117.507 -111.484 -2455.9 41.4208 33.9732 102.349 -2720.51 ENERGY: 906 238.1620 733.5410 1685.6915 29.6540 -243407.7830 23332.1558 57.3093 0.0000 0.0000 -217331.2695 0.0000 -217331.2695 -217331.2695 0.0000 18364.2282 -2443.0104 601161.1795 18364.2282 -2443.0104 PRESSURE: 907 18428.3 -67.5089 167.671 -88.787 18371.5 3.83139 86.2121 68.7346 18288.2 GPRESSURE: 907 -2144.82 -48.4189 123.425 -110.679 -2453.34 27.2275 41.1182 104.218 -2825.17 ENERGY: 907 393.1271 826.0844 1691.2644 36.5730 -243547.9758 23462.8491 58.1354 0.0000 0.0000 -217079.9423 0.0000 -217079.9423 -217079.9423 0.0000 18362.6503 -2474.4445 601161.1795 18362.6503 -2474.4445 LINE MINIMIZER BRACKET: DX 0.00148291 0.00148291 DU -63.7228 251.327 DUDX -148589 62274.2 272888 PRESSURE: 908 18385.8 -67.1712 159.55 -86.9597 18331.7 2.22823 78.2448 67.7949 18376.1 GPRESSURE: 908 -2153.45 -49.6766 115.766 -112.69 -2455.94 46.0058 31.6155 101.907 -2690.19 ENERGY: 908 222.1384 718.6796 1685.0137 28.7249 -243356.6452 23299.7747 57.1142 0.0000 0.0000 -217345.1997 0.0000 -217345.1997 -217345.1997 0.0000 18364.5408 -2433.1964 601161.1795 18364.5408 -2433.1964 LINE MINIMIZER BRACKET: DX 0.00104419 0.000438722 DU -77.653 13.9302 DUDX -148589 -395.978 62274.2 PRESSURE: 909 18386.7 -67.0999 159.759 -86.9228 18332.7 2.19201 78.4508 67.7421 18374.2 GPRESSURE: 909 -2153.39 -49.5654 115.937 -112.553 -2455.94 45.5458 31.8459 101.942 -2693.2 ENERGY: 909 223.1241 719.8872 1685.0594 28.7914 -243361.9618 23302.8896 57.1326 0.0000 0.0000 -217345.0775 0.0000 -217345.0775 -217345.0775 0.0000 18364.5143 -2434.1763 601161.1795 18364.5143 -2434.1763 LINE MINIMIZER BRACKET: DX 0.00104419 4.38722e-05 DU -77.653 0.122188 DUDX -148589 -395.978 5844.02 PRESSURE: 910 18385.8 -67.1588 159.573 -86.9487 18331.8 2.22306 78.2689 67.7853 18375.9 GPRESSURE: 910 -2153.46 -49.6615 115.785 -112.67 -2455.95 45.9578 31.6391 101.907 -2690.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 222.2308 718.7978 1685.0181 28.7313 -243357.2257 23300.0806 57.1160 0.0000 0.0000 -217345.2512 0.0000 -217345.2512 -217345.2512 0.0000 18364.5294 -2433.3044 601161.1795 18364.5294 -2433.3044 LINE MINIMIZER BRACKET: DX 4.38722e-06 3.94849e-05 DU -0.0514324 0.173621 DUDX -395.978 227.529 5844.02 PRESSURE: 911 18385.8 -67.1619 159.573 -86.952 18331.8 2.21979 78.2689 67.7836 18375.9 GPRESSURE: 911 -2153.46 -49.6626 115.784 -112.675 -2455.95 45.9607 31.6393 101.903 -2690.48 ENERGY: 911 222.2215 718.7859 1685.0177 28.7306 -243357.1681 23300.0465 57.1158 0.0000 0.0000 -217345.2501 0.0000 -217345.2501 -217345.2501 0.0000 18364.5269 -2433.2966 601161.1795 18364.5269 -2433.2966 LINE MINIMIZER BRACKET: DX 4.38722e-07 3.94849e-05 DU -0.00105259 0.173621 DUDX 165.414 227.529 5844.02 PRESSURE: 912 18385.8 -67.1586 159.573 -86.9485 18331.8 2.22276 78.269 67.7853 18375.9 GPRESSURE: 912 -2153.46 -49.6614 115.785 -112.67 -2455.95 45.9575 31.6392 101.907 -2690.5 ENERGY: 912 222.2308 718.7978 1685.0181 28.7313 -243357.2257 23300.0806 57.1160 0.0000 0.0000 -217345.2512 0.0000 -217345.2512 -217345.2512 0.0000 18364.5293 -2433.3045 601161.1795 18364.5293 -2433.3045 LINE MINIMIZER REDUCING GRADIENT FROM 106623 TO 106.623 PRESSURE: 913 18418.7 -70.6757 147.811 -91.2115 18404.3 12.7995 66.5875 78.1695 18439 GPRESSURE: 913 -2135.31 -54.1619 106.392 -120.577 -2388.65 56.5008 15.2616 106.391 -2640.86 ENERGY: 913 228.8192 721.7082 1685.0593 27.4068 -243488.9000 23361.9792 57.4607 0.0000 0.0000 -217406.4666 0.0000 -217406.4666 -217406.4666 0.0000 18420.6603 -2388.2697 601161.1795 18420.6603 -2388.2697 PRESSURE: 914 18452 -77.5332 137.788 -98.8111 18468.3 29.7702 56.6478 94.9458 18500.1 GPRESSURE: 914 -2116.58 -61.76 98.8412 -131.633 -2328.75 70.062 1.16798 113.631 -2597.56 ENERGY: 914 334.8245 774.7870 1689.3986 32.7750 -243592.5420 23440.9610 57.9411 0.0000 0.0000 -217261.8548 0.0000 -217261.8548 -217261.8548 0.0000 18473.4798 -2347.6296 601161.1795 18473.4798 -2347.6296 LINE MINIMIZER BRACKET: DX 0.00153265 0.00153265 DU -61.2154 144.612 DUDX -106623 26712 160931 PRESSURE: 915 18412.1 -69.7074 150.028 -90.0945 18390.5 10.1834 68.7889 75.5911 18426.5 GPRESSURE: 915 -2138.97 -53.0312 108.083 -118.722 -2401.54 54.2089 18.3358 105.331 -2650.23 ENERGY: 915 219.5768 717.0113 1684.7042 27.1481 -243464.7150 23348.2454 57.3808 0.0000 0.0000 -217410.6484 0.0000 -217410.6484 -217410.6484 0.0000 18409.7112 -2396.9126 601161.1795 18409.7112 -2396.9126 LINE MINIMIZER BRACKET: DX 0.00122554 0.000307115 DU -65.3973 4.18187 DUDX -106623 -313.484 26712 PRESSURE: 916 18412.8 -69.8027 149.806 -90.2033 18391.9 10.4351 68.5671 75.8405 18427.8 GPRESSURE: 916 -2138.62 -53.1437 107.914 -118.902 -2400.25 54.4392 18.018 105.438 -2649.29 ENERGY: 916 220.3195 717.3829 1684.7310 27.1608 -243467.2169 23349.5854 57.3885 0.0000 0.0000 -217410.6487 0.0000 -217410.6487 -217410.6487 0.0000 18410.8025 -2396.0502 601161.1795 18410.8025 -2396.0502 LINE MINIMIZER BRACKET: DX 3.07115e-05 0.000276404 DU -0.000315136 4.18218 DUDX -313.484 2368.48 26712 LINE MINIMIZER REDUCING GRADIENT FROM 103564 TO 103.564 PRESSURE: 917 18446.7 -90.856 154.401 -111.801 18374.5 -5.7619 73.2748 59.8407 18509.3 GPRESSURE: 917 -2108.52 -75.4783 116.172 -143.916 -2431.52 28.1111 20.9262 89.1543 -2563.72 ENERGY: 917 237.6733 709.2947 1685.3742 27.5056 -243591.7721 23401.0249 57.6678 0.0000 0.0000 -217473.2316 0.0000 -217473.2316 -217473.2316 0.0000 18443.5175 -2367.9183 601161.1795 18443.5175 -2367.9183 PRESSURE: 918 18482.5 -116.057 159.948 -137.544 18348 -15.1211 78.9348 50.6787 18591.6 GPRESSURE: 918 -2074.2 -102.038 124.331 -173.737 -2470.11 4.90881 23.7198 75.9382 -2478.89 ENERGY: 918 344.3224 734.2885 1689.5017 33.6830 -243691.3696 23467.2722 58.0381 0.0000 0.0000 -217364.2637 0.0000 -217364.2637 -217364.2637 0.0000 18474.0388 -2341.0666 601161.1795 18474.0388 -2341.0666 LINE MINIMIZER BRACKET: DX 0.00143118 0.00143118 DU -62.5828 108.968 DUDX -103564 15918.6 135517 PRESSURE: 919 18442.1 -87.7944 153.748 -108.666 18377.4 -3.99105 72.6046 61.5834 18498.4 GPRESSURE: 919 -2112.77 -72.2683 115.028 -140.291 -2426.88 31.4534 20.5435 91.179 -2575.12 ENERGY: 919 230.1497 708.5088 1685.0639 27.1070 -243576.6064 23393.3269 57.6252 0.0000 0.0000 -217474.8249 0.0000 -217474.8249 -217474.8249 0.0000 18439.2835 -2371.5893 601161.1795 18439.2835 -2371.5893 LINE MINIMIZER BRACKET: DX 0.0012402 0.000190977 DU -64.1762 1.59334 DUDX -103564 -187.161 15918.6 PRESSURE: 920 18442.6 -88.0898 153.805 -108.967 18377.1 -4.17872 72.6666 61.3987 18499.5 GPRESSURE: 920 -2110.24 -65.899 115.893 -137.964 -2424.41 31.6347 19.8634 89.6462 -2581.09 TIMING: 920 CPU: 3.32776, 0.00339532/step Wall: 3.32776, 0.00339533/step, 0.0010186 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 230.8289 708.5623 1685.0903 27.1406 -243578.1147 23394.0914 57.6294 0.0000 0.0000 -217474.7718 0.0000 -217474.7718 -217474.7718 0.0000 18439.7169 -2371.9112 601161.1795 18439.7169 -2371.9112 LINE MINIMIZER BRACKET: DX 0.0012402 1.90977e-05 DU -64.1762 0.0530795 DUDX -103564 -187.161 1410.14 PRESSURE: 921 18442.2 -87.8204 153.748 -108.692 18377.4 -4.00765 72.6083 61.5695 18498.5 GPRESSURE: 921 -2110.59 -65.6157 115.796 -137.647 -2424 31.9497 19.8308 89.8366 -2582.13 ENERGY: 921 230.2169 708.5139 1685.0665 27.1103 -243576.7177 23393.4083 57.6256 0.0000 0.0000 -217474.7761 0.0000 -217474.7761 -217474.7761 0.0000 18439.3371 -2372.2390 601161.1795 18439.3371 -2372.2390 LINE MINIMIZER BRACKET: DX 0.0012402 1.90977e-06 DU -64.1762 0.0488193 DUDX -103564 -187.161 -26.9271 PRESSURE: 922 18442.1 -87.7949 153.747 -108.667 18377.4 -3.99279 72.6055 61.5833 18498.4 GPRESSURE: 922 -2110.66 -65.5892 115.787 -137.615 -2423.95 31.9795 19.8317 89.8524 -2582.24 ENERGY: 922 230.1497 708.5088 1685.0639 27.1070 -243576.6023 23393.3270 57.6252 0.0000 0.0000 -217474.8207 0.0000 -217474.8207 -217474.8207 0.0000 18439.2836 -2372.2866 601161.1795 18439.2836 -2372.2866 LINE MINIMIZER REDUCING GRADIENT FROM 143869 TO 143.869 PRESSURE: 923 18454.4 -75.4379 145.991 -96.6456 18414.4 -8.97409 64.9743 56.9305 18429.3 GPRESSURE: 923 -2096.11 -52.7855 104.856 -120.079 -2385.95 32.4648 4.66943 79.0373 -2672.94 ENERGY: 923 225.7748 704.9805 1686.3286 27.7066 -243685.1638 23440.5701 57.8656 0.0000 0.0000 -217541.9375 0.0000 -217541.9375 -217541.9375 0.0000 18432.6892 -2385.0009 601161.1795 18432.6892 -2385.0009 PRESSURE: 924 18469.5 -62.9247 138.408 -84.4666 18445.9 -7.99531 57.514 58.2392 18358.9 GPRESSURE: 924 -2078.11 -40.3619 93.0265 -102.626 -2353.3 35.4468 -11.1493 70.5595 -2764.91 ENERGY: 924 286.2885 734.0845 1689.5395 30.6614 -243773.7573 23500.0060 58.1890 0.0000 0.0000 -217474.9884 0.0000 -217474.9884 -217474.9884 0.0000 18424.7653 -2398.7749 601161.1795 18424.7653 -2398.7749 LINE MINIMIZER BRACKET: DX 0.000931598 0.000931598 DU -67.1168 66.9491 DUDX -143869 -170.927 143592 PRESSURE: 925 18455.8 -74.1722 145.217 -95.4131 18417.8 -9.13503 64.2135 56.8017 18422.3 GPRESSURE: 925 -2094.48 -51.5027 103.695 -118.333 -2382.45 32.6248 3.12545 78.1396 -2682.08 ENERGY: 925 228.8755 706.3953 1686.5561 27.8936 -243694.9322 23445.9497 57.8942 0.0000 0.0000 -217541.3677 0.0000 -217541.3677 -217541.3677 0.0000 18431.9534 -2386.3368 601161.1795 18431.9534 -2386.3368 LINE MINIMIZER BRACKET: DX 0.000931598 9.31598e-05 DU -67.1168 0.569773 DUDX -143869 -170.927 14061.7 PRESSURE: 926 18454.5 -75.3033 145.909 -96.5134 18414.7 -8.99733 64.8936 56.9108 18428.6 GPRESSURE: 926 -2095.96 -52.6546 104.736 -119.921 -2385.6 32.44 4.52915 78.9826 -2673.83 ENERGY: 926 226.0336 705.0779 1686.3454 27.7205 -243686.1462 23441.1010 57.8684 0.0000 0.0000 -217541.9995 0.0000 -217541.9995 -217541.9995 0.0000 18432.6230 -2385.1293 601161.1795 18432.6230 -2385.1293 LINE MINIMIZER BRACKET: DX 9.31598e-06 8.38438e-05 DU -0.0620349 0.631808 DUDX -170.927 1097.04 14061.7 PRESSURE: 927 18454.5 -75.3101 145.919 -96.52 18414.7 -8.99109 64.9017 56.9161 18428.7 GPRESSURE: 927 -2095.97 -52.6629 104.749 -119.931 -2385.64 32.443 4.54835 78.9972 -2673.73 ENERGY: 927 226.0050 705.0647 1686.3431 27.7186 -243686.0183 23441.0512 57.8681 0.0000 0.0000 -217541.9676 0.0000 -217541.9676 -217541.9676 0.0000 18432.6347 -2385.1109 601161.1795 18432.6347 -2385.1109 LINE MINIMIZER BRACKET: DX 9.31598e-07 8.38438e-05 DU -0.0319339 0.631808 DUDX 952.81 1097.04 14061.7 PRESSURE: 928 18454.5 -75.3033 145.909 -96.5135 18414.7 -8.99709 64.8934 56.9111 18428.6 GPRESSURE: 928 -2095.96 -52.6546 104.736 -119.922 -2385.6 32.4402 4.52903 78.9829 -2673.83 ENERGY: 928 226.0336 705.0779 1686.3454 27.7205 -243686.1460 23441.1010 57.8684 0.0000 0.0000 -217541.9994 0.0000 -217541.9994 -217541.9994 0.0000 18432.6230 -2385.1293 601161.1795 18432.6230 -2385.1293 LINE MINIMIZER REDUCING GRADIENT FROM 100927 TO 100.927 PRESSURE: 929 18467.5 -73.4243 136.916 -94.6919 18416.3 -10.8879 56.0563 55.4856 18486.4 GPRESSURE: 929 -2090.68 -50.6643 97.4684 -115.662 -2386.92 37.3305 -1.29507 83.1776 -2616.93 ENERGY: 929 227.8214 709.7918 1686.3170 25.9953 -243787.1679 23478.7660 58.0406 0.0000 0.0000 -217600.4357 0.0000 -217600.4357 -217600.4357 0.0000 18456.7427 -2364.8423 601161.1795 18456.7427 -2364.8423 PRESSURE: 930 18481.1 -70.7997 126.669 -92.1228 18411.3 -10.5104 45.9641 56.3303 18543.1 GPRESSURE: 930 -2084.39 -48.6657 89.5878 -110.846 -2393.5 41.2912 -7.44414 86.7012 -2562.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 301.7363 745.7127 1690.5276 31.3912 -243867.7876 23528.6638 58.2964 0.0000 0.0000 -217511.4595 0.0000 -217511.4595 -217511.4595 0.0000 18478.5010 -2346.7058 601161.1795 18478.5010 -2346.7058 LINE MINIMIZER BRACKET: DX 0.00130407 0.00130407 DU -58.4364 88.9762 DUDX -100927 11746.8 125499 PRESSURE: 931 18466.1 -73.6515 137.921 -94.9133 18416.5 -10.7837 57.0468 55.5417 18480.5 GPRESSURE: 931 -2091.25 -50.88 98.2761 -116.143 -2386.53 36.8685 -0.670493 82.7975 -2622.72 ENERGY: 931 224.2754 707.8037 1686.1196 25.8629 -243777.6008 23474.2980 58.0188 0.0000 0.0000 -217601.2225 0.0000 -217601.2225 -217601.2225 0.0000 18454.3600 -2366.8329 601161.1795 18454.3600 -2366.8329 LINE MINIMIZER BRACKET: DX 0.00116865 0.000135426 DU -59.2231 0.786702 DUDX -100927 -80.2654 11746.8 LINE MINIMIZER REDUCING GRADIENT FROM 99101.4 TO 99.1014 PRESSURE: 932 18500.9 -69.1844 143.347 -90.3248 18449.8 -8.09044 63.0018 59.1065 18500.7 GPRESSURE: 932 -2077.41 -50.7197 119.225 -106.158 -2354.95 48.2721 8.22135 86.8548 -2621.3 ENERGY: 932 238.4946 706.0918 1687.2630 27.2474 -243894.5767 23517.2131 58.2142 0.0000 0.0000 -217660.0526 0.0000 -217660.0526 -217660.0526 0.0000 18483.8048 -2351.2217 601161.1795 18483.8048 -2351.2217 PRESSURE: 933 18536.3 -68.8513 148.031 -89.8714 18479.4 -2.36686 68.217 65.6998 18517.9 GPRESSURE: 933 -2060.55 -54.8248 140.008 -100.404 -2324.26 58.1168 16.6199 89.194 -2624.91 ENERGY: 933 350.1622 752.1767 1691.5070 32.5605 -243980.3404 23579.1238 58.5453 0.0000 0.0000 -217516.2649 0.0000 -217516.2649 -217516.2649 0.0000 18511.2269 -2336.5710 601161.1795 18511.2269 -2336.5710 LINE MINIMIZER BRACKET: DX 0.00161173 0.00161173 DU -58.8302 143.788 DUDX -99101.4 26195.4 150957 PRESSURE: 934 18493.6 -69.758 142.281 -90.9235 18443.2 -8.92434 61.8253 58.0906 18496.8 GPRESSURE: 934 -2080.45 -50.3923 114.894 -107.925 -2361.46 45.9057 6.42963 86.137 -2621.06 ENERGY: 934 227.3946 702.4221 1686.7701 26.6264 -243872.6756 23506.7335 58.1622 0.0000 0.0000 -217664.5667 0.0000 -217664.5667 -217664.5667 0.0000 18477.8498 -2354.3245 601161.1795 18477.8498 -2354.3245 LINE MINIMIZER BRACKET: DX 0.00127503 0.000336699 DU -63.3442 4.51406 DUDX -99101.4 -145.234 26195.4 PRESSURE: 935 18494.3 -69.6888 142.385 -90.8521 18443.8 -8.84539 61.939 58.1884 18497.2 GPRESSURE: 935 -2080.17 -50.4151 115.326 -107.74 -2360.82 46.1382 6.60147 86.2163 -2621.09 ENERGY: 935 228.3091 702.6826 1686.8127 26.6801 -243874.9776 23507.7370 58.1671 0.0000 0.0000 -217664.5890 0.0000 -217664.5890 -217664.5890 0.0000 18478.4339 -2354.0243 601161.1795 18478.4339 -2354.0243 LINE MINIMIZER BRACKET: DX 3.36699e-05 0.000303029 DU -0.0222792 4.53634 DUDX -145.234 2472.93 26195.4 PRESSURE: 936 18494 -69.7129 142.339 -90.8763 18443.6 -8.88046 61.89 58.1463 18497 GPRESSURE: 936 -2080.26 -50.404 115.147 -107.807 -2361.06 46.0414 6.52695 86.1787 -2621.07 ENERGY: 936 227.9433 702.5774 1686.7957 26.6587 -243874.0343 23507.3446 58.1652 0.0000 0.0000 -217664.5495 0.0000 -217664.5495 -217664.5495 0.0000 18478.2124 -2354.1333 601161.1795 18478.2124 -2354.1333 LINE MINIMIZER BRACKET: DX 1.32812e-05 0.000303029 DU -0.0394799 4.53634 DUDX 1440.17 2472.93 26195.4 PRESSURE: 937 18494.3 -69.6887 142.384 -90.8522 18443.8 -8.84536 61.9389 58.1883 18497.2 GPRESSURE: 937 -2080.17 -50.4151 115.326 -107.74 -2360.82 46.1382 6.6014 86.2162 -2621.09 ENERGY: 937 228.3091 702.6826 1686.8127 26.6801 -243874.9776 23507.7370 58.1671 0.0000 0.0000 -217664.5889 0.0000 -217664.5889 -217664.5889 0.0000 18478.4340 -2354.0242 601161.1795 18478.4340 -2354.0242 LINE MINIMIZER REDUCING GRADIENT FROM 111003 TO 111.003 PRESSURE: 938 18511.9 -61.3863 139.966 -82.2958 18477.3 -18.398 60.2956 50.0771 18503.2 GPRESSURE: 938 -2084.84 -50.4744 125.539 -102.067 -2341.42 34.6336 3.30444 69.2742 -2636.93 ENERGY: 938 235.9243 715.9366 1686.9354 29.2318 -243999.6441 23555.0658 58.4150 0.0000 0.0000 -217718.1351 0.0000 -217718.1351 -217718.1351 0.0000 18497.4793 -2354.3976 601161.1795 18497.4793 -2354.3976 PRESSURE: 939 18527.9 -54.5805 138.152 -75.2351 18513.5 -24.4876 59.2575 45.429 18506.7 GPRESSURE: 939 -2087.13 -52.1349 137.285 -96.779 -2316.55 24.7692 2.07212 53.0479 -2656.34 ENERGY: 939 351.2708 776.7985 1692.8602 41.6247 -244085.1439 23626.7810 58.8294 0.0000 0.0000 -217536.9793 0.0000 -217536.9793 -217536.9793 0.0000 18516.0474 -2353.3420 601161.1795 18516.0474 -2353.3420 LINE MINIMIZER BRACKET: DX 0.00153732 0.00153732 DU -53.5461 181.156 DUDX -111003 41169.7 193631 PRESSURE: 940 18507.4 -63.4769 140.56 -84.4534 18468 -16.1854 60.6798 51.8983 18501.8 GPRESSURE: 940 -2081.52 -51.3487 121.907 -101.88 -2348.51 39.168 10.535 75.1211 -2636.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 223.1824 707.6406 1686.3140 27.4853 -243969.7466 23539.9350 58.3314 0.0000 0.0000 -217726.8578 0.0000 -217726.8578 -217726.8578 0.0000 18492.3932 -2355.5670 601161.1795 18492.3932 -2355.5670 LINE MINIMIZER BRACKET: DX 0.00112094 0.000416387 DU -62.2689 8.72273 DUDX -111003 -236.265 41169.7 PRESSURE: 941 18507.9 -63.2659 140.507 -84.235 18468.9 -16.4098 60.6484 51.7129 18502 GPRESSURE: 941 -2081.62 -51.3601 122.207 -101.734 -2347.93 38.8797 10.4703 74.6779 -2637.15 ENERGY: 941 224.0998 708.3042 1686.3570 27.6239 -243972.8357 23541.3782 58.3393 0.0000 0.0000 -217726.7334 0.0000 -217726.7334 -217726.7334 0.0000 18492.9102 -2355.5677 601161.1795 18492.9102 -2355.5677 LINE MINIMIZER BRACKET: DX 0.00112094 4.16387e-05 DU -62.2689 0.124388 DUDX -111003 -236.265 3887.87 PRESSURE: 942 18507.4 -63.4566 140.555 -84.4318 18468.1 -16.2006 60.6783 51.8878 18501.9 GPRESSURE: 942 -2081.52 -51.3521 121.938 -101.867 -2348.45 39.1453 10.5294 75.0866 -2636.72 ENERGY: 942 223.2706 707.7054 1686.3181 27.4988 -243970.0269 23540.0794 58.3322 0.0000 0.0000 -217726.8224 0.0000 -217726.8224 -217726.8224 0.0000 18492.4496 -2355.5622 601161.1795 18492.4496 -2355.5622 LINE MINIMIZER BRACKET: DX 0.00112094 4.16387e-06 DU -62.2689 0.0354102 DUDX -111003 -236.265 176.333 PRESSURE: 943 18507.4 -63.4736 140.558 -84.449 18468 -16.1864 60.6779 51.8983 18501.8 GPRESSURE: 943 -2081.51 -51.3473 121.905 -101.875 -2348.49 39.167 10.5342 75.118 -2636.68 ENERGY: 943 223.1912 707.6470 1686.3144 27.4866 -243969.7457 23539.9546 58.3315 0.0000 0.0000 -217726.8204 0.0000 -217726.8204 -217726.8204 0.0000 18492.4063 -2355.5592 601161.1795 18492.4063 -2355.5592 LINE MINIMIZER BRACKET: DX 0.00112094 4.16387e-07 DU -62.2689 0.0373923 DUDX -111003 -236.265 -195.285 PRESSURE: 944 18507.4 -63.4771 140.56 -84.4534 18468 -16.1852 60.68 51.8985 18501.8 GPRESSURE: 944 -2081.52 -51.3489 121.907 -101.88 -2348.51 39.168 10.5353 75.1213 -2636.68 ENERGY: 944 223.1824 707.6406 1686.3140 27.4853 -243969.7458 23539.9350 58.3314 0.0000 0.0000 -217726.8570 0.0000 -217726.8570 -217726.8570 0.0000 18492.3934 -2355.5669 601161.1795 18492.3934 -2355.5669 LINE MINIMIZER REDUCING GRADIENT FROM 91405.4 TO 91.4054 PRESSURE: 945 18550.2 -72.2825 139.756 -92.9816 18477.6 -21.6691 60.6304 48.2131 18570.1 GPRESSURE: 945 -2055.3 -72.1938 114.587 -114.027 -2358.94 35.5545 8.56036 66.9854 -2581.07 ENERGY: 945 239.5504 716.0056 1686.0014 27.9074 -244077.5233 23573.9730 58.4832 0.0000 0.0000 -217775.6022 0.0000 -217775.6022 -217775.6022 0.0000 18532.6210 -2331.7724 601161.1795 18532.6210 -2331.7724 PRESSURE: 946 18594 -84.3091 139.166 -104.729 18482.9 -24.3982 60.7937 47.2771 18636.4 GPRESSURE: 946 -2026.88 -95.7954 108.872 -128.408 -2371.08 33.6478 8.20608 60.3156 -2527.24 ENERGY: 946 357.2225 774.3735 1689.3002 32.7491 -244154.3543 23628.0591 58.7994 0.0000 0.0000 -217613.8506 0.0000 -217613.8506 -217613.8506 0.0000 18571.0763 -2308.3982 601161.1795 18571.0763 -2308.3982 LINE MINIMIZER BRACKET: DX 0.00168579 0.00168579 DU -48.7452 161.752 DUDX -91405.4 33322.1 157474 PRESSURE: 947 18538.7 -69.6063 139.959 -90.3792 18475.4 -20.4755 60.6315 48.925 18552 GPRESSURE: 947 -2062.46 -66.3331 116.434 -110.57 -2355.86 36.2933 8.91766 69.0083 -2595.69 ENERGY: 947 225.1625 708.7672 1685.7316 27.3550 -244051.7202 23562.9741 58.4265 0.0000 0.0000 -217783.3033 0.0000 -217783.3033 -217783.3033 0.0000 18522.0530 -2338.0016 601161.1795 18522.0530 -2338.0016 LINE MINIMIZER BRACKET: DX 0.0012345 0.000451289 DU -56.4463 7.70109 DUDX -91405.4 -174.06 33322.1 PRESSURE: 948 18539.9 -69.8645 139.935 -90.6301 18475.7 -20.6097 60.6281 48.8393 18553.9 GPRESSURE: 948 -2061.73 -66.908 116.242 -110.911 -2356.14 36.2035 8.87018 68.7963 -2594.21 ENERGY: 948 226.2727 709.3178 1685.7469 27.3946 -244054.3719 23564.0196 58.4316 0.0000 0.0000 -217783.1887 0.0000 -217783.1887 -217783.1887 0.0000 18523.1279 -2337.3612 601161.1795 18523.1279 -2337.3612 LINE MINIMIZER BRACKET: DX 0.0012345 4.51289e-05 DU -56.4463 0.114624 DUDX -91405.4 -174.06 3164.55 PRESSURE: 949 18538.8 -69.6333 139.964 -90.4063 18475.5 -20.4862 60.6392 48.9197 18552.2 GPRESSURE: 949 -2062.35 -66.3929 116.422 -110.606 -2355.87 36.2882 8.91899 68.9909 -2595.54 ENERGY: 949 225.2702 708.8206 1685.7330 27.3588 -244051.9144 23563.0823 58.4270 0.0000 0.0000 -217783.2225 0.0000 -217783.2225 -217783.2225 0.0000 18522.1770 -2337.9211 601161.1795 18522.1770 -2337.9211 LINE MINIMIZER BRACKET: DX 0.0012345 4.51289e-06 DU -56.4463 0.0808487 DUDX -91405.4 -174.06 159.814 PRESSURE: 950 18538.7 -69.615 139.955 -90.3874 18475.4 -20.4754 60.6278 48.926 18552.1 GPRESSURE: 950 -2062.45 -66.3433 116.428 -110.58 -2355.85 36.2954 8.91193 69.0082 -2595.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 225.1732 708.7725 1685.7317 27.3554 -244051.7384 23562.9862 58.4265 0.0000 0.0000 -217783.2928 0.0000 -217783.2928 -217783.2928 0.0000 18522.0659 -2337.9938 601161.1795 18522.0659 -2337.9938 LINE MINIMIZER BRACKET: DX 0.0012345 4.51289e-07 DU -56.4463 0.0105412 DUDX -91405.4 -174.06 -140.473 PRESSURE: 951 18538.7 -69.606 139.959 -90.3793 18475.4 -20.4753 60.6316 48.9247 18552 GPRESSURE: 951 -2062.46 -66.3328 116.435 -110.57 -2355.86 36.2935 8.91775 69.008 -2595.69 ENERGY: 951 225.1625 708.7672 1685.7316 27.3550 -244051.7195 23562.9741 58.4265 0.0000 0.0000 -217783.3027 0.0000 -217783.3027 -217783.3027 0.0000 18522.0532 -2338.0014 601161.1795 18522.0532 -2338.0014 LINE MINIMIZER REDUCING GRADIENT FROM 94684.7 TO 94.6847 PRESSURE: 952 18554.7 -53.3372 125.976 -73.9242 18501.6 -30.7087 47.8431 40.7041 18507.7 GPRESSURE: 952 -2048.51 -53.4714 94.1426 -88.5161 -2335.66 21.0779 -7.40197 56.5535 -2657.5 ENERGY: 952 234.0258 719.9236 1685.5655 27.1476 -244158.5138 23596.1286 58.5642 0.0000 0.0000 -217837.1587 0.0000 -217837.1587 -217837.1587 0.0000 18521.3417 -2347.2232 601161.1795 18521.3417 -2347.2232 PRESSURE: 953 18575.4 -39.389 112.181 -59.7852 18522 -37.4433 35.2419 35.9823 18461.9 GPRESSURE: 953 -2028.46 -42.603 73.7844 -67.9847 -2317.64 8.52525 -22.5043 46.7221 -2719.77 ENERGY: 953 333.7840 776.3793 1689.8758 34.5549 -244233.1026 23650.5312 58.8350 0.0000 0.0000 -217689.1424 0.0000 -217689.1424 -217689.1424 0.0000 18519.7522 -2355.2924 601161.1795 18519.7522 -2355.2924 LINE MINIMIZER BRACKET: DX 0.00163542 0.00163542 DU -53.856 148.016 DUDX -94684.7 28827.8 152641 PRESSURE: 954 18550.6 -56.9326 129.24 -77.5618 18496.1 -28.639 50.8281 42.3033 18518.2 GPRESSURE: 954 -2052.28 -56.2676 99.241 -93.5176 -2340.13 24.4088 -3.69553 59.2508 -2642.99 ENERGY: 954 223.7222 713.2302 1685.2082 26.5036 -244136.4670 23586.5562 58.5201 0.0000 0.0000 -217842.7266 0.0000 -217842.7266 -217842.7266 0.0000 18521.6221 -2345.1347 601161.1795 18521.6221 -2345.1347 LINE MINIMIZER BRACKET: DX 0.00125373 0.000381692 DU -59.4239 5.56792 DUDX -94684.7 -142.364 28827.8 PRESSURE: 955 18551 -56.5722 128.921 -77.1968 18496.6 -28.857 50.5367 42.1336 18517.1 GPRESSURE: 955 -2051.93 -55.9873 98.7365 -93.0161 -2339.69 24.0683 -4.06204 58.9767 -2644.43 ENERGY: 955 224.5283 713.7796 1685.2325 26.5486 -244138.7755 23587.4623 58.5242 0.0000 0.0000 -217842.7001 0.0000 -217842.7001 -217842.7001 0.0000 18521.5926 -2345.3503 601161.1795 18521.5926 -2345.3503 LINE MINIMIZER BRACKET: DX 0.00125373 3.81692e-05 DU -59.4239 0.0264793 DUDX -94684.7 -142.364 2744.08 PRESSURE: 956 18550.7 -56.8996 129.209 -77.5291 18496.1 -28.6582 50.799 42.2894 18518.1 GPRESSURE: 956 -2052.25 -56.2445 99.1893 -93.4726 -2340.08 24.3745 -3.7308 59.2239 -2643.11 ENERGY: 956 223.8006 713.2840 1685.2105 26.5079 -244136.6513 23586.6474 58.5205 0.0000 0.0000 -217842.6804 0.0000 -217842.6804 -217842.6804 0.0000 18521.6286 -2345.1474 601161.1795 18521.6286 -2345.1474 LINE MINIMIZER BRACKET: DX 0.00125373 3.81692e-06 DU -59.4239 0.0462034 DUDX -94684.7 -142.364 146.425 PRESSURE: 957 18550.6 -56.9315 129.238 -77.5621 18496.1 -28.6402 50.8272 42.3039 18518.2 GPRESSURE: 957 -2052.27 -56.2686 99.2378 -93.5163 -2340.11 24.4049 -3.69871 59.2486 -2642.99 ENERGY: 957 223.7300 713.2355 1685.2084 26.5040 -244136.4385 23586.5733 58.5202 0.0000 0.0000 -217842.6671 0.0000 -217842.6671 -217842.6671 0.0000 18521.6356 -2345.1232 601161.1795 18521.6356 -2345.1232 LINE MINIMIZER BRACKET: DX 0.00125373 3.81692e-07 DU -59.4239 0.0594535 DUDX -94684.7 -142.364 -113.572 PRESSURE: 958 18550.6 -56.9325 129.24 -77.5618 18496.1 -28.639 50.8281 42.3032 18518.2 GPRESSURE: 958 -2052.28 -56.2676 99.2409 -93.5176 -2340.13 24.4088 -3.69552 59.2508 -2642.99 ENERGY: 958 223.7222 713.2301 1685.2082 26.5036 -244136.4662 23586.5562 58.5201 0.0000 0.0000 -217842.7258 0.0000 -217842.7258 -217842.7258 0.0000 18521.6219 -2345.1348 601161.1795 18521.6219 -2345.1348 LINE MINIMIZER REDUCING GRADIENT FROM 99389.1 TO 99.3891 PRESSURE: 959 18570.3 -62.4608 135.72 -82.9323 18500 -40.1053 58.8304 33.0492 18593.6 GPRESSURE: 959 -2032.79 -70.5951 107.93 -100.123 -2347.94 1.27702 3.54472 41.6748 -2563.54 ENERGY: 959 239.6215 719.2209 1684.4278 30.2704 -244249.6479 23623.1321 58.6344 0.0000 0.0000 -217894.3407 0.0000 -217894.3407 -217894.3407 0.0000 18554.6226 -2314.7567 601161.1795 18554.6226 -2314.7567 PRESSURE: 960 18597.2 -67.9929 143.252 -88.3083 18499.7 -45.2188 67.8812 30.1453 18666.9 GPRESSURE: 960 -2008.8 -83.9737 116.348 -102.952 -2357.02 -17.2837 13.3301 26.2992 -2483.83 TIMING: 960 CPU: 3.46277, 0.00337524/step Wall: 3.46277, 0.00337524/step, 0.000975071 hours remaining, 216.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 359.5155 780.4316 1688.3353 41.6153 -244322.8434 23686.2453 58.9000 0.0000 0.0000 -217707.8003 0.0000 -217707.8003 -217707.8003 0.0000 18587.9188 -2283.2154 601161.1795 18587.9188 -2283.2154 LINE MINIMIZER BRACKET: DX 0.00170226 0.00170226 DU -51.6149 186.54 DUDX -99389.1 39340.7 180655 PRESSURE: 961 18564.1 -60.9145 133.819 -81.4308 18499.4 -37.4985 56.4971 35.0315 18572.6 GPRESSURE: 961 -2046.27 -63.7346 104.157 -93.2983 -2346.46 7.34941 2.66485 44.9408 -2580.79 ENERGY: 961 224.6861 711.7980 1684.1673 28.4641 -244221.5996 23610.2291 58.5868 0.0000 0.0000 -217903.6682 0.0000 -217903.6682 -217903.6682 0.0000 18545.3597 -2324.5047 601161.1795 18545.3597 -2324.5047 LINE MINIMIZER BRACKET: DX 0.0012216 0.000480663 DU -60.9424 9.32755 DUDX -99389.1 -244.454 39340.7 PRESSURE: 962 18564.7 -61.0754 134.004 -81.5875 18499.4 -37.7878 56.7274 34.8041 18574.7 GPRESSURE: 962 -2045.66 -64.1573 104.404 -93.4939 -2346.71 6.71931 2.88021 44.4604 -2578.59 ENERGY: 962 225.8060 712.3313 1684.1759 28.6165 -244224.6005 23611.4230 58.5910 0.0000 0.0000 -217903.6568 0.0000 -217903.6568 -217903.6568 0.0000 18546.2758 -2323.6517 601161.1795 18546.2758 -2323.6517 LINE MINIMIZER BRACKET: DX 0.0012216 4.80663e-05 DU -60.9424 0.0113823 DUDX -99389.1 -244.454 3691.31 PRESSURE: 963 18564.2 -60.9567 133.861 -81.4719 18499.4 -37.5699 56.5507 34.9771 18573.1 GPRESSURE: 963 -2046.12 -63.8406 104.215 -93.3492 -2346.53 7.18984 2.71442 44.8233 -2580.24 ENERGY: 963 224.9627 711.9292 1684.1691 28.5022 -244222.3970 23610.5256 58.5879 0.0000 0.0000 -217903.7202 0.0000 -217903.7202 -217903.7202 0.0000 18545.5822 -2324.2981 601161.1795 18545.5822 -2324.2981 LINE MINIMIZER BRACKET: DX 1.22076e-05 3.58587e-05 DU -0.0520282 0.0634105 DUDX -244.454 754.727 3691.31 PRESSURE: 964 18564.2 -60.9519 133.857 -81.4662 18499.4 -37.5661 56.545 34.9787 18573.1 GPRESSURE: 964 -2046.14 -63.8327 104.209 -93.342 -2346.53 7.20424 2.70941 44.8304 -2580.28 ENERGY: 964 224.9348 711.9160 1684.1689 28.4984 -244222.3433 23610.4968 58.5878 0.0000 0.0000 -217903.7406 0.0000 -217903.7406 -217903.7406 0.0000 18545.5576 -2324.3211 601161.1795 18545.5576 -2324.3211 LINE MINIMIZER BRACKET: DX 1.09869e-05 1.22076e-06 DU -0.0724295 0.0204013 DUDX -244.454 655.017 754.727 PRESSURE: 965 18564.2 -60.9479 133.853 -81.4643 18499.4 -37.5577 56.5412 34.9871 18573 GPRESSURE: 965 -2046.15 -63.8245 104.204 -93.338 -2346.53 7.21721 2.70691 44.847 -2580.35 ENERGY: 965 224.9098 711.9041 1684.1687 28.4950 -244222.2884 23610.4700 58.5877 0.0000 0.0000 -217903.7532 0.0000 -217903.7532 -217903.7532 0.0000 18545.5340 -2324.3427 601161.1795 18545.5340 -2324.3427 LINE MINIMIZER BRACKET: DX 9.88817e-06 1.09869e-06 DU -0.0849808 0.0125513 DUDX -244.454 564.779 655.017 PRESSURE: 966 18564.2 -60.9446 133.845 -81.461 18499.4 -37.5501 56.5325 34.9939 18573 GPRESSURE: 966 -2046.17 -63.8142 104.196 -93.3383 -2346.51 7.23471 2.69761 44.8556 -2580.38 ENERGY: 966 224.8873 711.8934 1684.1686 28.4919 -244222.1995 23610.4479 58.5876 0.0000 0.0000 -217903.7229 0.0000 -217903.7229 -217903.7229 0.0000 18545.5220 -2324.3541 601161.1795 18545.5220 -2324.3541 LINE MINIMIZER BRACKET: DX 9.88817e-07 1.09869e-06 DU -0.030255 0.0125513 DUDX 483.721 564.779 655.017 PRESSURE: 967 18564.2 -60.9479 133.853 -81.4644 18499.4 -37.5575 56.5412 34.9869 18573 GPRESSURE: 967 -2046.15 -63.8245 104.203 -93.3381 -2346.53 7.21744 2.70686 44.8468 -2580.35 ENERGY: 967 224.9098 711.9041 1684.1687 28.4950 -244222.2884 23610.4700 58.5877 0.0000 0.0000 -217903.7532 0.0000 -217903.7532 -217903.7532 0.0000 18545.5338 -2324.3429 601161.1795 18545.5338 -2324.3429 LINE MINIMIZER REDUCING GRADIENT FROM 97506.4 TO 97.5064 PRESSURE: 968 18591.9 -56.2242 132.017 -76.6773 18512.1 -41.8697 56.1594 32.3925 18536.4 GPRESSURE: 968 -2026.87 -63.7947 104.043 -91.2433 -2347.74 2.01571 6.66997 45.944 -2621.48 ENERGY: 968 230.6624 712.6362 1684.9868 30.1331 -244321.4921 23647.0391 58.6345 0.0000 0.0000 -217957.4000 0.0000 -217957.4000 -217957.4000 0.0000 18546.8013 -2332.0287 601161.1795 18546.8013 -2332.0287 PRESSURE: 969 18623.9 -52.6088 130.389 -73.0007 18518.8 -40.7074 55.9861 35.2755 18502.6 GPRESSURE: 969 -2001.65 -65.0674 104.743 -90.0042 -2354.2 -0.869429 11.3436 49.3301 -2660.36 ENERGY: 969 317.4196 753.1277 1690.0187 37.9307 -244390.7111 23704.0066 58.8224 0.0000 0.0000 -217829.3854 0.0000 -217829.3854 -217829.3854 0.0000 18548.4500 -2338.7372 601161.1795 18548.4500 -2338.7372 LINE MINIMIZER BRACKET: DX 0.00147716 0.00147716 DU -53.6469 128.015 DUDX -97506.4 25061.1 148339 PRESSURE: 970 18585.9 -57.1085 132.392 -77.5748 18510.1 -41.4005 56.2392 32.5125 18543.6 GPRESSURE: 970 -2031.27 -63.6517 103.992 -91.591 -2347.03 2.9389 5.77976 45.5968 -2613.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 222.9629 709.1724 1684.4682 29.2867 -244303.7359 23637.9727 58.6135 0.0000 0.0000 -217961.2595 0.0000 -217961.2595 -217961.2595 0.0000 18546.5267 -2330.5131 601161.1795 18546.5267 -2330.5131 LINE MINIMIZER BRACKET: DX 0.00117559 0.000301564 DU -57.5063 3.85944 DUDX -97506.4 -174.672 25061.1 PRESSURE: 971 18586.5 -57.0231 132.356 -77.4877 18510.3 -41.4556 56.2315 32.4907 18542.9 GPRESSURE: 971 -2030.85 -63.6635 103.997 -91.5569 -2347.09 2.8454 5.86835 45.6307 -2614.07 ENERGY: 971 223.5796 709.4404 1684.5117 29.3589 -244305.5789 23638.8385 58.6153 0.0000 0.0000 -217961.2344 0.0000 -217961.2344 -217961.2344 0.0000 18546.5513 -2330.6692 601161.1795 18546.5513 -2330.6692 LINE MINIMIZER BRACKET: DX 0.00117559 3.01564e-05 DU -57.5063 0.025042 DUDX -97506.4 -174.672 2336.71 PRESSURE: 972 18586 -57.0999 132.397 -77.5662 18510.1 -41.3942 56.2468 32.5215 18543.5 GPRESSURE: 972 -2031.22 -63.6529 104.003 -91.5879 -2347.02 2.94179 5.80064 45.6099 -2613.33 ENERGY: 972 223.0230 709.1985 1684.4725 29.2938 -244303.8737 23638.0534 58.6136 0.0000 0.0000 -217961.2188 0.0000 -217961.2188 -217961.2188 0.0000 18546.5343 -2330.5235 601161.1795 18546.5343 -2330.5235 LINE MINIMIZER BRACKET: DX 0.00117559 3.01564e-06 DU -57.5063 0.0406985 DUDX -97506.4 -174.672 76.5583 LINE MINIMIZER REDUCING GRADIENT FROM 91029.8 TO 91.0298 PRESSURE: 973 18590.3 -57.0834 128.035 -77.4445 18526.6 -24.4656 53.5572 51.0631 18573.4 GPRESSURE: 973 -2048.41 -61.2149 100.356 -91.7076 -2343.32 29.7295 11.5115 70.1556 -2579.18 ENERGY: 973 243.0511 715.7095 1684.2592 29.2302 -244403.1967 23674.6413 58.6718 0.0000 0.0000 -217997.6335 0.0000 -217997.6335 -217997.6335 0.0000 18563.4518 -2323.6362 601161.1795 18563.4518 -2323.6362 PRESSURE: 974 18594.9 -63.9098 125.979 -84.1676 18532.4 -7.36289 53.175 69.7822 18608.3 GPRESSURE: 974 -2061.63 -64.6767 98.35 -97.5353 -2348.83 53.7199 19.2364 92.3875 -2539.9 ENERGY: 974 377.3342 767.9239 1687.0685 34.3025 -244470.4730 23732.5166 58.8606 0.0000 0.0000 -217812.4668 0.0000 -217812.4668 -217812.4668 0.0000 18578.5211 -2316.7893 601161.1795 18578.5211 -2316.7893 LINE MINIMIZER BRACKET: DX 0.00161428 0.00161428 DU -36.4147 185.167 DUDX -91029.8 46019.1 183163 PRESSURE: 975 18588.9 -56.3097 129.27 -76.7066 18522.3 -30.1497 54.2321 44.8381 18562.9 GPRESSURE: 975 -2043.02 -61.3835 101.271 -91.0208 -2343.49 20.9724 9.32356 62.1559 -2591.1 ENERGY: 975 223.5153 708.4712 1683.9947 28.6031 -244373.4526 23660.0774 58.6377 0.0000 0.0000 -218010.1532 0.0000 -218010.1532 -218010.1532 0.0000 18558.0112 -2325.8690 601161.1795 18558.0112 -2325.8690 LINE MINIMIZER BRACKET: DX 0.00107264 0.000541636 DU -48.9344 12.5197 DUDX -91029.8 -207.715 46019.1 PRESSURE: 976 18589 -56.3578 129.13 -76.7515 18522.8 -29.5767 54.1472 45.4651 18563.9 GPRESSURE: 976 -2043.57 -61.3443 101.157 -91.0672 -2343.43 21.864 9.52265 62.9728 -2589.92 ENERGY: 976 224.8849 708.9585 1684.0060 28.6348 -244376.5896 23661.4240 58.6404 0.0000 0.0000 -218010.0410 0.0000 -218010.0410 -218010.0410 0.0000 18558.5658 -2325.6412 601161.1795 18558.5658 -2325.6412 LINE MINIMIZER BRACKET: DX 0.00107264 5.41636e-05 DU -48.9344 0.112122 DUDX -91029.8 -207.715 4394.4 PRESSURE: 977 18588.9 -56.3244 129.249 -76.7198 18522.4 -30.0937 54.216 44.8985 18563 GPRESSURE: 977 -2043.08 -61.389 101.253 -91.0338 -2343.47 21.0599 9.3375 62.2373 -2591 ENERGY: 977 223.6464 708.5176 1683.9957 28.6060 -244373.7846 23660.2135 58.6380 0.0000 0.0000 -218010.1674 0.0000 -218010.1674 -218010.1674 0.0000 18558.0642 -2325.8483 601161.1795 18558.0642 -2325.8483 LINE MINIMIZER BRACKET: DX 5.41636e-06 4.87473e-05 DU -0.0142178 0.126339 DUDX -207.715 252.138 4394.4 PRESSURE: 978 18588.9 -56.3216 129.25 -76.7178 18522.4 -30.0989 54.2155 44.8925 18562.9 GPRESSURE: 978 -2043.07 -61.3859 101.253 -91.0309 -2343.47 21.0517 9.3326 62.2272 -2591.01 ENERGY: 978 223.6333 708.5130 1683.9956 28.6057 -244373.7489 23660.1978 58.6379 0.0000 0.0000 -218010.1656 0.0000 -218010.1656 -218010.1656 0.0000 18558.0590 -2325.8503 601161.1795 18558.0590 -2325.8503 LINE MINIMIZER BRACKET: DX 5.41636e-07 4.87473e-05 DU -0.00181003 0.126339 DUDX 205.952 252.138 4394.4 PRESSURE: 979 18588.9 -56.3244 129.249 -76.7198 18522.4 -30.0937 54.2161 44.8985 18563 GPRESSURE: 979 -2043.08 -61.3889 101.253 -91.0338 -2343.47 21.0599 9.33756 62.2374 -2591 ENERGY: 979 223.6464 708.5176 1683.9957 28.6060 -244373.7848 23660.2135 58.6380 0.0000 0.0000 -218010.1675 0.0000 -218010.1675 -218010.1675 0.0000 18558.0643 -2325.8483 601161.1795 18558.0643 -2325.8483 LINE MINIMIZER REDUCING GRADIENT FROM 88782.2 TO 88.7822 PRESSURE: 980 18625.5 -55.1015 128.825 -75.3858 18553.8 -39.3558 55.7843 37.4075 18586.1 GPRESSURE: 980 -2017.1 -62.2749 95.1257 -91.579 -2322.11 8.31755 16.2609 43.7381 -2580.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 244.2438 717.7229 1684.4717 29.0785 -244479.4766 23701.2089 58.7230 0.0000 0.0000 -218044.0277 0.0000 -218044.0277 -218044.0277 0.0000 18588.4555 -2306.7080 601161.1795 18588.4555 -2306.7080 PRESSURE: 981 18666 -58.2001 130.797 -78.3738 18575.6 -40.1586 59.7501 38.3734 18608.1 GPRESSURE: 981 -1982.91 -66.1064 90.3779 -96.2301 -2302.34 0.615595 22.5437 30.8248 -2574.86 ENERGY: 981 370.3225 779.1029 1690.8536 40.7234 -244549.7190 23765.0375 58.9534 0.0000 0.0000 -217844.7256 0.0000 -217844.7256 -217844.7256 0.0000 18616.5591 -2286.7021 601161.1795 18616.5591 -2286.7021 LINE MINIMIZER BRACKET: DX 0.00169808 0.00169808 DU -33.8602 199.302 DUDX -88782.2 48695.2 184577 PRESSURE: 982 18612.1 -55.0207 128.723 -75.3453 18543.8 -37.0628 54.9747 39.0725 18578.1 GPRESSURE: 982 -2027.63 -61.8499 97.4644 -90.8468 -2330.27 12.5169 14.5049 49.5937 -2584.14 ENERGY: 982 224.5674 708.4623 1683.5919 27.6948 -244446.0976 23684.1497 58.6762 0.0000 0.0000 -218058.9554 0.0000 -218058.9554 -218058.9554 0.0000 18577.9830 -2314.0144 601161.1795 18577.9830 -2314.0144 LINE MINIMIZER BRACKET: DX 0.00109571 0.000602374 DU -48.7879 14.9277 DUDX -88782.2 -260.788 48695.2 PRESSURE: 983 18613.5 -55.0095 128.731 -75.3299 18544.8 -37.3448 55.0545 38.8548 18578.9 GPRESSURE: 983 -2026.59 -61.8744 97.2438 -90.9077 -2329.41 12.0635 14.6802 48.9801 -2583.77 ENERGY: 983 225.9273 709.0756 1683.6430 27.7666 -244449.5776 23685.7257 58.6800 0.0000 0.0000 -218058.7593 0.0000 -218058.7593 -218058.7593 0.0000 18579.0580 -2313.2575 601161.1795 18579.0580 -2313.2575 LINE MINIMIZER BRACKET: DX 0.00109571 6.02374e-05 DU -48.7879 0.196112 DUDX -88782.2 -260.788 4614.82 PRESSURE: 984 18612.3 -55.0278 128.73 -75.3532 18543.9 -37.0897 54.9894 39.053 18578.1 GPRESSURE: 984 -2027.53 -61.8609 97.449 -90.863 -2330.19 12.4729 14.5262 49.5351 -2584.11 ENERGY: 984 224.6973 708.5206 1683.5967 27.7014 -244446.4659 23684.3016 58.6766 0.0000 0.0000 -218058.9719 0.0000 -218058.9719 -218058.9719 0.0000 18578.0868 -2313.9424 601161.1795 18578.0868 -2313.9424 LINE MINIMIZER BRACKET: DX 6.02374e-06 5.42136e-05 DU -0.0164563 0.212568 DUDX -260.788 226.588 4614.82 PRESSURE: 985 18612.3 -55.026 128.727 -75.3518 18543.8 -37.0801 54.9862 39.0616 18578.1 GPRESSURE: 985 -2027.53 -61.8576 97.4499 -90.8619 -2330.2 12.4798 14.5191 49.5468 -2584.11 ENERGY: 985 224.6843 708.5148 1683.5962 27.7007 -244446.4040 23684.2879 58.6765 0.0000 0.0000 -218058.9437 0.0000 -218058.9437 -218058.9437 0.0000 18578.0798 -2313.9460 601161.1795 18578.0798 -2313.9460 LINE MINIMIZER BRACKET: DX 6.02374e-07 5.42136e-05 DU -0.0282013 0.212568 DUDX 177.988 226.588 4614.82 PRESSURE: 986 18612.3 -55.0279 128.729 -75.3531 18543.9 -37.0897 54.9895 39.0532 18578.1 GPRESSURE: 986 -2027.53 -61.861 97.4489 -90.863 -2330.19 12.473 14.5263 49.5353 -2584.11 ENERGY: 986 224.6973 708.5206 1683.5967 27.7014 -244446.4660 23684.3016 58.6766 0.0000 0.0000 -218058.9720 0.0000 -218058.9720 -218058.9720 0.0000 18578.0866 -2313.9426 601161.1795 18578.0866 -2313.9426 LINE MINIMIZER REDUCING GRADIENT FROM 87405.6 TO 87.4056 PRESSURE: 987 18645.4 -53.0967 134.441 -73.2781 18529.8 -47.8836 63.2149 30.3684 18574.2 GPRESSURE: 987 -2002.13 -58.0604 94.8392 -93.0133 -2358.93 -8.80502 29.41 42.522 -2604.64 ENERGY: 987 237.2091 719.0672 1685.4193 30.9441 -244566.4115 23734.7233 58.7898 0.0000 0.0000 -218100.2586 0.0000 -218100.2586 -218100.2586 0.0000 18583.1183 -2321.9019 601161.1795 18583.1183 -2321.9019 PRESSURE: 988 18683.5 -52.4612 139.212 -72.4982 18506.5 -54.2058 70.5015 26.1571 18577.6 GPRESSURE: 988 -1969.42 -54.945 92.001 -96.2089 -2390.47 -28.3674 44.3319 37.5334 -2621.23 ENERGY: 988 348.2672 788.4692 1693.5940 44.5587 -244642.2176 23812.3186 59.0906 0.0000 0.0000 -217895.9194 0.0000 -217895.9194 -217895.9194 0.0000 18589.1719 -2327.0436 601161.1795 18589.1719 -2327.0436 LINE MINIMIZER BRACKET: DX 0.00187063 0.00187063 DU -41.2867 204.339 DUDX -87405.6 43168.8 173025 PRESSURE: 989 18634 -53.5986 132.614 -73.8254 18535.5 -44.8653 60.5555 32.6902 18574.7 GPRESSURE: 989 -2011.28 -59.2228 95.789 -92.211 -2348.99 -1.79927 24.4477 44.6442 -2598.1 ENERGY: 989 222.0923 708.9555 1684.0832 28.7374 -244531.5822 23715.1643 58.7316 0.0000 0.0000 -218113.8179 0.0000 -218113.8179 -218113.8179 0.0000 18581.4195 -2319.4551 601161.1795 18581.4195 -2319.4551 LINE MINIMIZER BRACKET: DX 0.00125174 0.000618893 DU -54.8459 13.5592 DUDX -87405.6 -372.916 43168.8 PRESSURE: 990 18635.1 -53.5328 132.793 -73.7558 18535 -45.1945 60.8176 32.43 18574.6 GPRESSURE: 990 -2010.41 -59.0942 95.6921 -92.2764 -2349.98 -2.49747 24.9362 44.4211 -2598.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 223.1113 709.6590 1684.1817 28.9033 -244535.3206 23716.9890 58.7365 0.0000 0.0000 -218113.7398 0.0000 -218113.7398 -218113.7398 0.0000 18581.5772 -2319.7162 601161.1795 18581.5772 -2319.7162 LINE MINIMIZER BRACKET: DX 0.00125174 6.18893e-05 DU -54.8459 0.0780905 DUDX -87405.6 -372.916 3953.21 PRESSURE: 991 18634.1 -53.5889 132.628 -73.816 18535.4 -44.9077 60.5796 32.6563 18574.7 GPRESSURE: 991 -2011.18 -59.2084 95.7719 -92.2149 -2349.11 -1.88523 24.4953 44.6151 -2598.18 ENERGY: 991 222.2031 709.0325 1684.0941 28.7558 -244532.0195 23715.3692 58.7321 0.0000 0.0000 -218113.8329 0.0000 -218113.8329 -218113.8329 0.0000 18581.4322 -2319.4898 601161.1795 18581.4322 -2319.4898 LINE MINIMIZER BRACKET: DX 7.05929e-06 5.48301e-05 DU -0.0149672 0.0930577 DUDX -372.916 120.283 3953.21 PRESSURE: 992 18634.1 -53.5815 132.625 -73.809 18535.5 -44.905 60.576 32.6568 18574.7 GPRESSURE: 992 -2011.2 -59.1987 95.7708 -92.2078 -2349.1 -1.87722 24.4913 44.6118 -2598.17 ENERGY: 992 222.1919 709.0247 1684.0930 28.7539 -244531.9819 23715.3424 58.7321 0.0000 0.0000 -218113.8439 0.0000 -218113.8439 -218113.8439 0.0000 18581.4295 -2319.4871 601161.1795 18581.4295 -2319.4871 LINE MINIMIZER BRACKET: DX 6.35336e-06 7.05929e-07 DU -0.0260273 0.0110601 DUDX -372.916 70.8507 120.283 LINE MINIMIZER REDUCING GRADIENT FROM 92772.5 TO 92.7725 PRESSURE: 993 18654.7 -46.1506 125.486 -66.1163 18573.9 -22.8642 56.0471 56.6787 18641.7 GPRESSURE: 993 -2014.66 -44.7581 86.8482 -82.9552 -2318.09 28.0091 17.8198 71.9859 -2535.79 ENERGY: 993 238.5553 714.6550 1683.1760 26.9019 -244646.9687 23761.3414 58.8701 0.0000 0.0000 -218163.4691 0.0000 -218163.4691 -218163.4691 0.0000 18623.4096 -2289.5096 601161.1795 18623.4096 -2289.5096 PRESSURE: 994 18680.3 -38.2015 118.37 -57.9079 18610.5 1.27598 51.5412 82.7969 18710.6 GPRESSURE: 994 -2009.97 -30.7438 78.1465 -73.9008 -2284.47 57.9589 11.5478 99.2932 -2470.84 ENERGY: 994 349.1137 763.9503 1686.4289 30.4331 -244720.7061 23831.8838 59.1665 0.0000 0.0000 -217999.7298 0.0000 -217999.7298 -217999.7298 0.0000 18667.1060 -2255.0936 601161.1795 18667.1060 -2255.0936 LINE MINIMIZER BRACKET: DX 0.00167919 0.00167919 DU -49.6251 163.739 DUDX -92772.5 33605 160226 PRESSURE: 995 18648.7 -48.1545 127.358 -68.19 18564 -28.9594 57.2237 50.0567 18623.7 GPRESSURE: 995 -2014.45 -48.5879 89.182 -85.4926 -2326.58 20.0881 19.5736 64.7103 -2552.55 ENERGY: 995 224.9777 708.8631 1682.9974 26.8476 -244620.4389 23746.7964 58.8179 0.0000 0.0000 -218171.1389 0.0000 -218171.1389 -218171.1389 0.0000 18612.1014 -2297.8607 601161.1795 18612.1014 -2297.8607 LINE MINIMIZER BRACKET: DX 0.00123246 0.000446731 DU -57.295 7.66982 DUDX -92772.5 -237.13 33605 PRESSURE: 996 18649.3 -47.951 127.186 -67.9801 18565 -28.3608 57.1225 50.7079 18625.5 GPRESSURE: 996 -2014.5 -48.2032 88.9622 -85.2453 -2325.73 20.8808 19.4171 65.4364 -2550.88 ENERGY: 996 226.0338 709.2937 1683.0006 26.8361 -244623.2296 23748.1725 58.8226 0.0000 0.0000 -218171.0703 0.0000 -218171.0703 -218171.0703 0.0000 18613.2284 -2297.0369 601161.1795 18613.2284 -2297.0369 LINE MINIMIZER BRACKET: DX 0.00123246 4.46731e-05 DU -57.295 0.0685758 DUDX -92772.5 -237.13 3129.22 PRESSURE: 997 18648.8 -48.1409 127.351 -68.1749 18564.1 -28.8975 57.2256 50.1242 18623.8 GPRESSURE: 997 -2014.44 -48.5565 89.1721 -85.4713 -2326.5 20.1708 19.5684 64.7867 -2552.37 ENERGY: 997 225.0803 708.9048 1682.9976 26.8463 -244620.6942 23746.9385 58.8183 0.0000 0.0000 -218171.1084 0.0000 -218171.1084 -218171.1084 0.0000 18612.2221 -2297.7688 601161.1795 18612.2221 -2297.7688 LINE MINIMIZER BRACKET: DX 0.00123246 4.46731e-06 DU -57.295 0.0304821 DUDX -92772.5 -237.13 98.9736 PRESSURE: 998 18648.7 -48.1578 127.359 -68.1932 18564 -28.9628 57.227 50.0551 18623.7 GPRESSURE: 998 -2014.44 -48.592 89.1818 -85.4953 -2326.57 20.0878 19.5761 64.7084 -2552.52 ENERGY: 998 224.9879 708.8673 1682.9974 26.8475 -244620.4234 23746.8175 58.8179 0.0000 0.0000 -218171.0880 0.0000 -218171.0880 -218171.0880 0.0000 18612.1232 -2297.8426 601161.1795 18612.1232 -2297.8426 LINE MINIMIZER BRACKET: DX 0.00123246 4.46731e-07 DU -57.295 0.0509247 DUDX -92772.5 -237.13 -203.607 PRESSURE: 999 18648.7 -48.1545 127.358 -68.19 18564 -28.9593 57.2236 50.0566 18623.7 GPRESSURE: 999 -2014.45 -48.5881 89.1819 -85.4926 -2326.58 20.0883 19.5735 64.7102 -2552.55 ENERGY: 999 224.9777 708.8631 1682.9974 26.8476 -244620.4371 23746.7964 58.8179 0.0000 0.0000 -218171.1371 0.0000 -218171.1371 -218171.1371 0.0000 18612.1019 -2297.8602 601161.1795 18612.1019 -2297.8602 LINE MINIMIZER REDUCING GRADIENT FROM 93706.2 TO 93.7062 PRESSURE: 1000 18697.3 -56.0126 122.997 -75.9668 18563.5 -45.6972 55.7129 35.0391 18620.6 GPRESSURE: 1000 -1985.07 -50.7268 82.3892 -99.8278 -2335.72 -5.66231 18.0526 49.8744 -2566.62 TIMING: 1000 CPU: 3.59795, 0.00337956/step Wall: 3.59795, 0.00337956/step, 0.000938766 hours remaining, 218.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 252.2665 720.1947 1685.9752 28.4943 -244733.3493 23798.9184 59.0344 0.0000 0.0000 -218188.4657 0.0000 -218188.4657 -218188.4657 0.0000 18627.1466 -2295.8015 601161.1795 18627.1466 -2295.8015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 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 0.011 seconds, 218.520 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.004 seconds, 218.555 MB of memory in use PRESSURE: 1001 18745.4 -68.5931 116.875 -88.4628 18554.3 -57.9236 52.4393 24.5341 18616.4 GPRESSURE: 1001 -1951.55 -56.8995 71.6897 -118.248 -2347.83 -32.8439 10.2048 33.2939 -2584 ENERGY: 1001 416.3830 789.5937 1694.1964 38.4134 -244805.7289 23875.7773 59.4597 0.0000 0.0000 -217931.9055 0.0000 -217931.9055 -217931.9055 0.0000 18638.6829 -2294.4573 601161.1795 18638.6829 -2294.4573 LINE MINIMIZER BRACKET: DX 0.00164976 0.00164976 DU -17.3287 256.56 DUDX -93706.2 72495.8 238047 PRESSURE: 1002 18676.2 -51.9303 125.097 -71.9196 18564.9 -38.9844 56.5687 41 18622.1 GPRESSURE: 1002 -1998.6 -49.7201 86.2219 -93.7245 -2331.68 6.2547 20.3287 56.9933 -2560.59 ENERGY: 1002 223.4473 708.0011 1683.9887 26.6573 -244688.9968 23773.2363 58.9142 0.0000 0.0000 -218214.7519 0.0000 -218214.7519 -218214.7519 0.0000 18621.0711 -2296.9565 601161.1795 18621.0711 -2296.9565 LINE MINIMIZER BRACKET: DX 0.000929273 0.000720492 DU -43.6148 26.2861 DUDX -93706.2 -289.179 72495.8 PRESSURE: 1003 18678.3 -52.2992 124.895 -72.2851 18564.9 -39.709 56.4906 40.3525 18622 GPRESSURE: 1003 -1997.26 -49.7802 85.8561 -94.2899 -2332.03 5.06689 20.1313 56.2878 -2561.15 ENERGY: 1003 225.1492 708.7015 1684.1391 26.7648 -244693.7555 23775.5952 58.9244 0.0000 0.0000 -218214.4813 0.0000 -218214.4813 -218214.4813 0.0000 18621.7128 -2296.8141 601161.1795 18621.7128 -2296.8141 LINE MINIMIZER BRACKET: DX 0.000929273 7.20492e-05 DU -43.6148 0.270552 DUDX -93706.2 -289.179 6972.17 PRESSURE: 1004 18676.4 -51.9725 125.073 -71.9617 18564.9 -39.0689 56.5553 40.9255 18622.1 GPRESSURE: 1004 -1998.48 -49.7322 86.1787 -93.7883 -2331.72 6.12786 20.3068 56.9147 -2560.66 ENERGY: 1004 223.6057 708.0661 1684.0033 26.6673 -244689.5307 23773.4740 58.9152 0.0000 0.0000 -218214.7991 0.0000 -218214.7991 -218214.7991 0.0000 18621.1272 -2296.9513 601161.1795 18621.1272 -2296.9513 LINE MINIMIZER BRACKET: DX 7.20492e-06 6.48443e-05 DU -0.0472522 0.317804 DUDX -289.179 436.684 6972.17 PRESSURE: 1005 18676.4 -51.965 125.078 -71.9538 18564.9 -39.0555 56.5596 40.9367 18622.1 GPRESSURE: 1005 -1998.5 -49.7292 86.1891 -93.7779 -2331.71 6.1433 20.3101 56.9275 -2560.65 ENERGY: 1005 223.5897 708.0596 1684.0018 26.6663 -244689.4592 23773.4478 58.9151 0.0000 0.0000 -218214.7790 0.0000 -218214.7790 -218214.7790 0.0000 18621.1233 -2296.9515 601161.1795 18621.1233 -2296.9515 LINE MINIMIZER BRACKET: DX 7.20492e-07 6.48443e-05 DU -0.0201582 0.317804 DUDX 364.363 436.684 6972.17 PRESSURE: 1006 18676.4 -51.9726 125.073 -71.9616 18564.9 -39.069 56.5552 40.9255 18622.1 GPRESSURE: 1006 -1998.48 -49.7323 86.1786 -93.7881 -2331.72 6.12774 20.3067 56.9147 -2560.66 ENERGY: 1006 223.6057 708.0661 1684.0033 26.6673 -244689.5307 23773.4740 58.9152 0.0000 0.0000 -218214.7991 0.0000 -218214.7991 -218214.7991 0.0000 18621.1271 -2296.9515 601161.1795 18621.1271 -2296.9515 LINE MINIMIZER REDUCING GRADIENT FROM 74012.9 TO 74.0129 PRESSURE: 1007 18698.4 -43.3072 121.204 -63.5847 18583.1 -34.6758 55.4433 46.5548 18643.9 GPRESSURE: 1007 -1992.17 -39.3729 75.2899 -83.7578 -2321.03 11.3035 15.9242 56.0415 -2542.1 ENERGY: 1007 230.7419 715.0444 1684.9132 26.9106 -244797.9900 23817.5226 59.0812 0.0000 0.0000 -218263.7762 0.0000 -218263.7762 -218263.7762 0.0000 18641.8043 -2285.0999 601161.1795 18641.8043 -2285.0999 PRESSURE: 1008 18727.3 -33.4573 117.315 -54.0255 18594.7 -25.7727 54.3113 56.6964 18668.1 GPRESSURE: 1008 -1978.26 -29.2577 65.3054 -74.0817 -2315.05 17.1522 12.1339 56.0478 -2523.02 ENERGY: 1008 309.8577 760.6574 1688.7816 31.4629 -244875.2652 23880.0534 59.3596 0.0000 0.0000 -218145.0927 0.0000 -218145.0927 -218145.0927 0.0000 18663.3315 -2272.1093 601161.1795 18663.3315 -2272.1093 LINE MINIMIZER BRACKET: DX 0.00179359 0.00179359 DU -48.9771 118.684 DUDX -74012.9 19323.5 112290 PRESSURE: 1009 18693.3 -45.1851 121.999 -65.4032 18580 -35.9918 55.6695 44.983 18639.2 GPRESSURE: 1009 -1994.1 -41.509 77.4788 -85.8492 -2322.86 10.1342 16.8022 56.1647 -2545.93 ENERGY: 1009 223.2976 710.3689 1684.4747 26.5114 -244778.0526 23806.9188 59.0375 0.0000 0.0000 -218267.4438 0.0000 -218267.4438 -218267.4438 0.0000 18637.4728 -2287.6303 601161.1795 18637.4728 -2287.6303 LINE MINIMIZER BRACKET: DX 0.00142196 0.000371631 DU -52.6446 3.66752 DUDX -74012.9 -142.228 19323.5 PRESSURE: 1010 18693.8 -44.9937 121.924 -65.2181 18580.3 -35.8787 55.6497 45.1205 18639.7 GPRESSURE: 1010 -1993.92 -41.2924 77.2635 -85.635 -2322.67 10.2406 16.7182 56.1452 -2545.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 223.8999 710.7550 1684.5125 26.5429 -244780.1051 23807.9451 59.0417 0.0000 0.0000 -218267.4080 0.0000 -218267.4080 -218267.4080 0.0000 18637.9078 -2287.3767 601161.1795 18637.9078 -2287.3767 LINE MINIMIZER BRACKET: DX 0.00142196 3.71631e-05 DU -52.6446 0.0357987 DUDX -74012.9 -142.228 1792.55 PRESSURE: 1011 18693.3 -45.1618 121.989 -65.3818 18580 -35.9905 55.6642 44.9884 18639.2 GPRESSURE: 1011 -1994.08 -41.4821 77.4568 -85.8246 -2322.84 10.1351 16.7943 56.153 -2545.9 ENERGY: 1011 223.3564 710.4067 1684.4784 26.5145 -244778.2594 23807.0207 59.0379 0.0000 0.0000 -218267.4446 0.0000 -218267.4446 -218267.4446 0.0000 18637.5154 -2287.6059 601161.1795 18637.5154 -2287.6059 LINE MINIMIZER BRACKET: DX 3.71631e-06 3.34468e-05 DU -0.000881971 0.0366806 DUDX -142.228 51.57 1792.55 LINE MINIMIZER REDUCING GRADIENT FROM 91492.7 TO 91.4927 PRESSURE: 1012 18711 -57.5814 131.897 -78.3383 18563.5 -31.2395 68.6834 50.833 18709.5 GPRESSURE: 1012 -1988.28 -53.6731 89.4481 -106.534 -2358.02 7.1548 35.2206 66.8266 -2464.8 ENERGY: 1012 241.5624 719.4441 1684.9217 28.4653 -244890.2475 23856.9534 59.2083 0.0000 0.0000 -218299.6923 0.0000 -218299.6923 -218299.6923 0.0000 18661.3269 -2270.3649 601161.1795 18661.3269 -2270.3649 PRESSURE: 1013 18735.2 -70.7247 140.92 -92.0203 18538.4 -19.4977 80.8223 63.6668 18779.9 GPRESSURE: 1013 -1976.33 -67.5444 100.992 -129.043 -2398.94 6.98684 52.8322 80.511 -2387.23 ENERGY: 1013 372.3558 770.2914 1688.1789 34.5043 -244966.1316 23928.8353 59.5019 0.0000 0.0000 -218112.4640 0.0000 -218112.4640 -218112.4640 0.0000 18684.5098 -2254.1679 601161.1795 18684.5098 -2254.1679 LINE MINIMIZER BRACKET: DX 0.00154418 0.00154418 DU -32.2477 187.228 DUDX -91492.7 50022.8 192581 PRESSURE: 1014 18704 -53.0731 128.522 -73.6407 18570.5 -33.7107 64.2107 47.9742 18684.8 GPRESSURE: 1014 -1991.01 -49.1393 85.2313 -98.91 -2344.81 7.96017 28.7501 62.7977 -2492.93 ENERGY: 1014 222.3318 711.3470 1684.4348 27.3096 -244854.8229 23836.9347 59.1342 0.0000 0.0000 -218313.3309 0.0000 -218313.3309 -218313.3309 0.0000 18653.0921 -2276.2486 601161.1795 18653.0921 -2276.2486 LINE MINIMIZER BRACKET: DX 0.000999486 0.000544693 DU -45.8862 13.6385 DUDX -91492.7 -330.403 50022.8 PRESSURE: 1015 18704.7 -53.5199 128.872 -74.1077 18569.8 -33.5085 64.6708 48.2154 18687.2 GPRESSURE: 1015 -1990.78 -49.5836 85.6586 -99.6595 -2346.1 7.85878 29.4053 63.1849 -2490.1 ENERGY: 1015 223.6222 711.9044 1684.4674 27.4022 -244858.5785 23838.8065 59.1409 0.0000 0.0000 -218313.2349 0.0000 -218313.2349 -218313.2349 0.0000 18653.9133 -2275.6609 601161.1795 18653.9133 -2275.6609 LINE MINIMIZER BRACKET: DX 0.000999486 5.44693e-05 DU -45.8862 0.0959797 DUDX -91492.7 -330.403 4674.24 PRESSURE: 1016 18704.1 -53.1208 128.559 -73.6896 18570.4 -33.6885 64.2588 48.0001 18685 GPRESSURE: 1016 -1990.99 -49.1878 85.2759 -98.9879 -2344.94 7.94893 28.8183 62.8407 -2492.64 ENERGY: 1016 222.4546 711.4003 1684.4379 27.3186 -244855.2037 23837.1227 59.1348 0.0000 0.0000 -218313.3349 0.0000 -218313.3349 -218313.3349 0.0000 18653.1744 -2276.1895 601161.1795 18653.1744 -2276.1895 LINE MINIMIZER BRACKET: DX 5.44693e-06 4.90223e-05 DU -0.00399613 0.0999758 DUDX -330.403 169.822 4674.24 PRESSURE: 1017 18704.1 -53.1096 128.559 -73.6774 18570.4 -33.6964 64.259 47.9926 18685 GPRESSURE: 1017 -1990.98 -49.1755 85.2755 -98.9715 -2344.93 7.94549 28.8162 62.8294 -2492.67 ENERGY: 1017 222.4422 711.3950 1684.4376 27.3177 -244855.1514 23837.0993 59.1348 0.0000 0.0000 -218313.3248 0.0000 -218313.3248 -218313.3248 0.0000 18653.1649 -2276.1962 601161.1795 18653.1649 -2276.1962 LINE MINIMIZER BRACKET: DX 5.44693e-07 4.90223e-05 DU -0.0100193 0.0999758 DUDX 119.86 169.822 4674.24 PRESSURE: 1018 18704.1 -53.1208 128.559 -73.6896 18570.4 -33.6884 64.2588 48 18685 GPRESSURE: 1018 -1990.99 -49.1878 85.2756 -98.9879 -2344.94 7.94903 28.8183 62.8407 -2492.64 ENERGY: 1018 222.4546 711.4003 1684.4379 27.3186 -244855.2038 23837.1227 59.1348 0.0000 0.0000 -218313.3349 0.0000 -218313.3349 -218313.3349 0.0000 18653.1745 -2276.1895 601161.1795 18653.1745 -2276.1895 LINE MINIMIZER REDUCING GRADIENT FROM 84514.8 TO 84.5148 PRESSURE: 1019 18745.5 -50.6583 135.467 -71.7765 18627.2 -19.0902 74.4938 63.3908 18663.5 GPRESSURE: 1019 -1956.66 -43.2157 98.9094 -104.269 -2291.55 27.9471 34.7892 70.9952 -2543.49 ENERGY: 1019 249.3157 717.0770 1685.9492 29.6292 -244976.9482 23893.9509 59.3766 0.0000 0.0000 -218341.6495 0.0000 -218341.6495 -218341.6495 0.0000 18678.7183 -2263.8979 601161.1795 18678.7183 -2263.8979 PRESSURE: 1020 18791.4 -54.4385 143.817 -76.1032 18677.8 1.10285 86.1696 84.3783 18644.7 GPRESSURE: 1020 -1913.74 -47.6044 114.841 -116.186 -2240.7 50.1684 39.3182 82.3542 -2592.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 392.0213 771.0957 1691.6109 38.3653 -245056.7252 23976.8680 59.7896 0.0000 0.0000 -218126.9744 0.0000 -218126.9744 -218126.9744 0.0000 18704.6349 -2248.9408 601161.1795 18704.6349 -2248.9408 LINE MINIMIZER BRACKET: DX 0.00176786 0.00176786 DU -28.3146 214.675 DUDX -84514.8 52558.3 189622 PRESSURE: 1021 18729.1 -50.8341 132.656 -71.7415 18606.3 -25.3362 70.4083 56.8412 18671.5 GPRESSURE: 1021 -1966.1 -49.9519 94.6563 -102.283 -2309.23 23.5271 30.2836 71.6656 -2522.36 ENERGY: 1021 225.2422 708.9221 1684.9044 28.0565 -244935.2380 23869.1923 59.2637 0.0000 0.0000 -218359.6570 0.0000 -218359.6570 -218359.6570 0.0000 18668.9698 -2265.8952 601161.1795 18668.9698 -2265.8952 LINE MINIMIZER BRACKET: DX 0.00109038 0.000677477 DU -46.322 18.0074 DUDX -84514.8 -286.078 52558.3 PRESSURE: 1022 18730.7 -50.7758 132.939 -71.7032 18608.5 -24.7616 70.817 57.4477 18670.7 GPRESSURE: 1022 -1964.76 -49.7582 95.2006 -102.521 -2307.19 24.2816 30.5346 71.9667 -2524.33 ENERGY: 1022 226.8749 709.3897 1684.9820 28.1730 -244939.7129 23871.5030 59.2738 0.0000 0.0000 -218359.5163 0.0000 -218359.5163 -218359.5163 0.0000 18669.9491 -2265.4253 601161.1795 18669.9491 -2265.4253 LINE MINIMIZER BRACKET: DX 0.00109038 6.77477e-05 DU -46.322 0.1407 DUDX -84514.8 -286.078 4972.86 PRESSURE: 1023 18729.3 -50.826 132.693 -71.7364 18606.6 -25.2858 70.4568 56.8959 18671.4 GPRESSURE: 1023 -1965.95 -49.9327 94.7184 -102.304 -2309 23.5935 30.3218 71.6869 -2522.56 ENERGY: 1023 225.3978 708.9655 1684.9119 28.0678 -244935.6648 23869.4304 59.2647 0.0000 0.0000 -218359.6268 0.0000 -218359.6268 -218359.6268 0.0000 18669.0791 -2265.8373 601161.1795 18669.0791 -2265.8373 LINE MINIMIZER BRACKET: DX 0.00109038 6.77477e-06 DU -46.322 0.030144 DUDX -84514.8 -286.078 239.686 PRESSURE: 1024 18729.1 -50.8349 132.661 -71.7428 18606.4 -25.3363 70.4127 56.8424 18671.5 GPRESSURE: 1024 -1966.08 -49.9515 94.6637 -102.29 -2309.18 23.5264 30.2893 71.6595 -2522.38 ENERGY: 1024 225.2577 708.9263 1684.9051 28.0576 -244935.2582 23869.2195 59.2638 0.0000 0.0000 -218359.6282 0.0000 -218359.6282 -218359.6282 0.0000 18668.9870 -2265.8821 601161.1795 18668.9870 -2265.8821 LINE MINIMIZER BRACKET: DX 0.00109038 6.77477e-07 DU -46.322 0.0287293 DUDX -84514.8 -286.078 -233.801 PRESSURE: 1025 18729.1 -50.8339 132.657 -71.7413 18606.3 -25.3364 70.4084 56.841 18671.5 GPRESSURE: 1025 -1966.1 -49.9517 94.6568 -102.283 -2309.23 23.5268 30.2839 71.6653 -2522.36 ENERGY: 1025 225.2422 708.9220 1684.9044 28.0565 -244935.2388 23869.1924 59.2637 0.0000 0.0000 -218359.6577 0.0000 -218359.6577 -218359.6577 0.0000 18668.9701 -2265.8948 601161.1795 18668.9701 -2265.8948 LINE MINIMIZER REDUCING GRADIENT FROM 85929.3 TO 85.9293 PRESSURE: 1026 18749.6 -51.3487 115.592 -72.5917 18614.5 -39.242 56.5784 43.5779 18741.7 GPRESSURE: 1026 -1954.45 -55.6623 72.8606 -103.81 -2316.79 2.26026 1.41106 55.8716 -2454.76 ENERGY: 1026 232.2020 717.9472 1685.1169 29.2428 -245058.8952 23929.2535 59.5722 0.0000 0.0000 -218405.5607 0.0000 -218405.5607 -218405.5607 0.0000 18701.9225 -2242.0006 601161.1795 18701.9225 -2242.0006 PRESSURE: 1027 18778.7 -53.7152 98.9984 -75.2917 18618.4 -46.1214 43.2199 37.3414 18817 GPRESSURE: 1027 -1930.53 -63.7908 52.4342 -107.352 -2322.7 -14.1897 -26.9224 44.7073 -2385.44 ENERGY: 1027 321.3912 774.5560 1689.1838 36.7113 -245139.1693 24016.2747 60.0362 0.0000 0.0000 -218241.0159 0.0000 -218241.0159 -218241.0159 0.0000 18738.0650 -2212.8897 601161.1795 18738.0650 -2212.8897 LINE MINIMIZER BRACKET: DX 0.00174479 0.00174479 DU -45.903 164.545 DUDX -85929.3 33494.8 154482 PRESSURE: 1028 18743.1 -51.0248 120.34 -72.1732 18612.7 -36.0583 60.42 46.5833 18721.5 GPRESSURE: 1028 -1958.89 -53.8257 78.8656 -103.169 -2314.76 7.7959 9.50092 59.8794 -2473.79 ENERGY: 1028 222.0910 710.5410 1684.6670 28.2397 -245028.6403 23909.8193 59.4701 0.0000 0.0000 -218413.8122 0.0000 -218413.8122 -218413.8122 0.0000 18692.4271 -2249.1454 601161.1795 18692.4271 -2249.1454 LINE MINIMIZER BRACKET: DX 0.00125618 0.000488613 DU -54.1545 8.25152 DUDX -85929.3 -253.453 33494.8 PRESSURE: 1029 18743.7 -51.0544 119.853 -72.2132 18612.9 -36.397 60.0237 46.2621 18723.5 GPRESSURE: 1029 -1958.48 -54.0035 78.2545 -103.231 -2314.96 7.23468 8.67824 59.4682 -2471.88 ENERGY: 1029 222.8114 711.1086 1684.6985 28.3159 -245031.8092 23911.6812 59.4797 0.0000 0.0000 -218413.7139 0.0000 -218413.7139 -218413.7139 0.0000 18693.3745 -2248.4400 601161.1795 18693.3745 -2248.4400 LINE MINIMIZER BRACKET: DX 0.00125618 4.88613e-05 DU -54.1545 0.0983402 DUDX -85929.3 -253.453 3103.25 PRESSURE: 1030 18743.1 -51.0272 120.283 -72.1767 18612.7 -36.0883 60.3716 46.5549 18721.7 GPRESSURE: 1030 -1958.85 -53.8412 78.7936 -103.171 -2314.78 7.74749 9.40743 59.8396 -2473.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 222.1602 710.5961 1684.6700 28.2471 -245028.9840 23910.0049 59.4710 0.0000 0.0000 -218413.8347 0.0000 -218413.8347 -218413.8347 0.0000 18692.5192 -2249.0782 601161.1795 18692.5192 -2249.0782 LINE MINIMIZER BRACKET: DX 4.88613e-06 4.39752e-05 DU -0.0224828 0.120823 DUDX -253.453 82.2251 3103.25 LINE MINIMIZER REDUCING GRADIENT FROM 75831.4 TO 75.8314 PRESSURE: 1031 18771.7 -50.224 134.681 -71.7743 18638.2 -15.1008 78.0862 68.5174 18723.3 GPRESSURE: 1031 -1941.12 -52.2791 102.889 -102.919 -2298.86 39.5783 22.1566 85.7374 -2485.62 ENERGY: 1031 247.0364 719.6904 1686.2915 28.0140 -245149.9971 23971.6762 59.7525 0.0000 0.0000 -218437.5360 0.0000 -218437.5360 -218437.5360 0.0000 18711.0498 -2241.8670 601161.1795 18711.0498 -2241.8670 PRESSURE: 1032 18806 -54.1506 148.452 -76.1007 18658.7 10.8127 95.1731 95.4051 18724.5 GPRESSURE: 1032 -1914.24 -55.2385 126.679 -107.226 -2286.2 70.7622 34.5255 111.289 -2500.18 ENERGY: 1032 392.1109 776.7622 1691.7863 32.9177 -245227.9440 24059.2212 60.1819 0.0000 0.0000 -218214.9638 0.0000 -218214.9638 -218214.9638 0.0000 18729.7178 -2233.5422 601161.1795 18729.7178 -2233.5422 LINE MINIMIZER BRACKET: DX 0.00192909 0.00192909 DU -23.7013 222.572 DUDX -75831.4 51301.4 178331 PRESSURE: 1033 18759.6 -50.012 128.979 -71.4013 18628.6 -24.1167 71.0464 59.1074 18722.7 GPRESSURE: 1033 -1949.28 -52.3475 93.1802 -102.44 -2304.89 26.7306 17.1094 75.4081 -2480.22 ENERGY: 1033 222.4450 710.2546 1685.1596 27.4677 -245106.2700 23943.8027 59.6212 0.0000 0.0000 -218457.5192 0.0000 -218457.5192 -218457.5192 0.0000 18703.6356 -2244.7959 601161.1795 18703.6356 -2244.7959 LINE MINIMIZER BRACKET: DX 0.00115091 0.000778176 DU -43.6845 19.9832 DUDX -75831.4 -307.631 51301.4 PRESSURE: 1034 18760.7 -50.0092 129.556 -71.4148 18629.6 -23.2468 71.7563 60.0175 18722.8 GPRESSURE: 1034 -1948.53 -52.3111 94.1463 -102.467 -2304.28 28.0149 17.6227 76.4559 -2480.71 ENERGY: 1034 224.0136 710.8344 1685.2435 27.4835 -245110.9459 23946.3977 59.6332 0.0000 0.0000 -218457.3400 0.0000 -218457.3400 -218457.3400 0.0000 18704.3764 -2244.5075 601161.1795 18704.3764 -2244.5075 LINE MINIMIZER BRACKET: DX 0.00115091 7.78176e-05 DU -43.6845 0.179227 DUDX -75831.4 -307.631 4827.48 PRESSURE: 1035 18759.7 -50.0144 129.044 -71.4043 18628.7 -24.0331 71.1243 59.1964 18722.7 GPRESSURE: 1035 -1949.2 -52.3486 93.2817 -102.444 -2304.83 26.8548 17.1702 75.5117 -2480.27 ENERGY: 1035 222.5931 710.3090 1685.1677 27.4689 -245106.7152 23944.0526 59.6224 0.0000 0.0000 -218457.5015 0.0000 -218457.5015 -218457.5015 0.0000 18703.7115 -2244.7656 601161.1795 18703.7115 -2244.7656 LINE MINIMIZER BRACKET: DX 0.00115091 7.78176e-06 DU -43.6845 0.017706 DUDX -75831.4 -307.631 206.056 PRESSURE: 1036 18759.6 -50.0132 128.987 -71.4016 18628.6 -24.1053 71.0558 59.1195 18722.8 GPRESSURE: 1036 -1949.26 -52.3484 93.1873 -102.441 -2304.87 26.7465 17.1188 75.4215 -2480.2 ENERGY: 1036 222.4597 710.2600 1685.1604 27.4678 -245106.2420 23943.8287 59.6213 0.0000 0.0000 -218457.4441 0.0000 -218457.4441 -218457.4441 0.0000 18703.6567 -2244.7796 601161.1795 18703.6567 -2244.7796 LINE MINIMIZER BRACKET: DX 0.00115091 7.78176e-07 DU -43.6845 0.0751688 DUDX -75831.4 -307.631 -256.349 PRESSURE: 1037 18759.5 -50.012 128.979 -71.4014 18628.6 -24.1165 71.0465 59.1074 18722.7 GPRESSURE: 1037 -1949.28 -52.3475 93.1801 -102.44 -2304.89 26.7307 17.1093 75.4081 -2480.22 ENERGY: 1037 222.4450 710.2546 1685.1596 27.4677 -245106.2705 23943.8027 59.6212 0.0000 0.0000 -218457.5197 0.0000 -218457.5197 -218457.5197 0.0000 18703.6356 -2244.7958 601161.1795 18703.6356 -2244.7958 LINE MINIMIZER REDUCING GRADIENT FROM 81406.5 TO 81.4065 PRESSURE: 1038 18797.3 -43.6983 127.205 -65.6163 18658.7 -35.6465 72.6456 48.714 18761.5 GPRESSURE: 1038 -1930.15 -45.4113 97.7906 -98.3869 -2282.96 11.9053 14.1613 67.9197 -2451.96 ENERGY: 1038 237.2086 714.2645 1687.1215 28.8655 -245227.2664 24003.8531 59.9154 0.0000 0.0000 -218496.0379 0.0000 -218496.0379 -218496.0379 0.0000 18739.1639 -2221.6868 601161.1795 18739.1639 -2221.6868 PRESSURE: 1039 18840.4 -40.8344 126.599 -63.2812 18687.9 -45.7014 75.4114 39.7939 18802.5 GPRESSURE: 1039 -1901.07 -41.496 103.949 -97.7895 -2259.68 -3.22141 12.1723 60.1921 -2419.75 ENERGY: 1039 337.2911 768.3409 1693.2391 37.5534 -245305.4408 24089.2914 60.3683 0.0000 0.0000 -218319.3566 0.0000 -218319.3566 -218319.3566 0.0000 18776.9390 -2193.5017 601161.1795 18776.9390 -2193.5017 LINE MINIMIZER BRACKET: DX 0.00178551 0.00178551 DU -38.5181 176.681 DUDX -81406.5 38529.5 159527 PRESSURE: 1040 18784.7 -45.3576 127.639 -67.1056 18649.2 -32.1117 71.9977 51.8834 18748.8 GPRESSURE: 1040 -1939.26 -46.7548 97.8931 -97.6938 -2290.2 15.7003 15.0514 69.5251 -2464.43 TIMING: 1040 CPU: 3.74336, 0.00363501/step Wall: 3.74335, 0.00363501/step, 0.000969336 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 223.1226 707.4784 1686.0131 27.6025 -245193.0731 23981.9365 59.8038 0.0000 0.0000 -218507.1162 0.0000 -218507.1162 -218507.1162 0.0000 18727.5909 -2231.2985 601161.1795 18727.5909 -2231.2985 LINE MINIMIZER BRACKET: DX 0.0012132 0.000572318 DU -49.5965 11.0783 DUDX -81406.5 -257.322 38529.5 PRESSURE: 1041 18786 -45.1713 127.596 -66.9359 18650.2 -32.4666 72.0622 51.5673 18750.1 GPRESSURE: 1041 -1938.59 -46.5543 98.0562 -97.5804 -2289.5 15.2281 14.9688 69.2891 -2463.52 ENERGY: 1041 224.1327 707.9095 1686.1031 27.6944 -245196.6909 23984.0141 59.8142 0.0000 0.0000 -218507.0229 0.0000 -218507.0229 -218507.0229 0.0000 18728.7394 -2230.5340 601161.1795 18728.7394 -2230.5340 LINE MINIMIZER BRACKET: DX 0.0012132 5.72318e-05 DU -49.5965 0.0932944 DUDX -81406.5 -257.322 3595.87 PRESSURE: 1042 18784.9 -45.3268 127.638 -67.0771 18649.3 -32.1425 72.0062 51.8552 18748.9 GPRESSURE: 1042 -1939.2 -46.7262 97.9076 -97.6695 -2290.13 15.6557 15.0449 69.5046 -2464.35 ENERGY: 1042 223.2197 707.5192 1686.0219 27.6114 -245193.4324 23982.1417 59.8048 0.0000 0.0000 -218507.1138 0.0000 -218507.1138 -218507.1138 0.0000 18727.7055 -2231.2236 601161.1795 18727.7055 -2231.2236 LINE MINIMIZER BRACKET: DX 0.0012132 5.72318e-06 DU -49.5965 0.0024242 DUDX -81406.5 -257.322 127.632 PRESSURE: 1043 18784.8 -45.3561 127.643 -67.1037 18649.2 -32.1187 72.0046 51.8765 18748.8 GPRESSURE: 1043 -1939.24 -46.7556 97.8995 -97.6938 -2290.2 15.6873 15.0545 69.5209 -2464.43 ENERGY: 1043 223.1409 707.4860 1686.0148 27.6042 -245193.1602 23981.9781 59.8040 0.0000 0.0000 -218507.1322 0.0000 -218507.1322 -218507.1322 0.0000 18727.6091 -2231.2894 601161.1795 18727.6091 -2231.2894 LINE MINIMIZER BRACKET: DX 1.08144e-06 4.64174e-06 DU -0.0159636 0.0183878 DUDX -257.322 -184.749 127.632 PRESSURE: 1044 18784.8 -45.3552 127.635 -67.1037 18649.2 -32.1141 71.9979 51.8816 18748.8 GPRESSURE: 1044 -1939.25 -46.7561 97.8945 -97.694 -2290.19 15.6916 15.0462 69.5264 -2464.43 ENERGY: 1044 223.1487 707.4893 1686.0155 27.6049 -245193.1968 23981.9894 59.8041 0.0000 0.0000 -218507.1448 0.0000 -218507.1448 -218507.1448 0.0000 18727.6130 -2231.2879 601161.1795 18727.6130 -2231.2879 LINE MINIMIZER BRACKET: DX 4.64174e-07 4.17757e-06 DU -0.0126444 0.0310322 DUDX -184.749 -153.719 127.632 PRESSURE: 1045 18784.8 -45.3463 127.636 -67.0951 18649.2 -32.12 71.9976 51.8763 18748.8 GPRESSURE: 1045 -1939.23 -46.7476 97.8939 -97.6848 -2290.19 15.6873 15.0484 69.5214 -2464.42 ENERGY: 1045 223.1558 707.4923 1686.0161 27.6056 -245193.2178 23982.0045 59.8042 0.0000 0.0000 -218507.1394 0.0000 -218507.1394 -218507.1394 0.0000 18727.6225 -2231.2808 601161.1795 18727.6225 -2231.2808 LINE MINIMIZER BRACKET: DX 4.64174e-07 4.17757e-07 DU -0.0126444 0.0054637 DUDX -184.749 -153.719 -125.267 PRESSURE: 1046 18784.8 -45.3553 127.635 -67.1036 18649.2 -32.1139 71.9978 51.8814 18748.8 GPRESSURE: 1046 -1939.25 -46.7561 97.8946 -97.6939 -2290.19 15.6918 15.0462 69.5262 -2464.43 ENERGY: 1046 223.1487 707.4893 1686.0155 27.6049 -245193.1970 23981.9894 59.8041 0.0000 0.0000 -218507.1450 0.0000 -218507.1450 -218507.1450 0.0000 18727.6131 -2231.2878 601161.1795 18727.6131 -2231.2878 LINE MINIMIZER REDUCING GRADIENT FROM 81707.4 TO 81.7074 PRESSURE: 1047 18797.6 -49.467 125.515 -71.6454 18654.4 -32.4508 71.9786 52.1361 18794.8 GPRESSURE: 1047 -1939.64 -51.5864 100.414 -104.584 -2296.71 8.75182 14.1659 72.1267 -2420.93 ENERGY: 1047 224.0845 707.4863 1686.1626 28.2439 -245275.9486 24018.1397 60.0194 0.0000 0.0000 -218551.8123 0.0000 -218551.8123 -218551.8123 0.0000 18748.9436 -2219.0910 601161.1795 18748.9436 -2219.0910 PRESSURE: 1048 18812.6 -53.6988 123.398 -76.3073 18656.4 -30.9979 71.9662 54.1728 18842 GPRESSURE: 1048 -1936.28 -57.4518 102.462 -112.662 -2305.1 2.09879 12.7407 74.9959 -2376.48 ENERGY: 1048 268.6214 727.0546 1687.7171 30.8039 -245341.6852 24064.1786 60.3002 0.0000 0.0000 -218503.0093 0.0000 -218503.0093 -218503.0093 0.0000 18770.3574 -2205.9552 601161.1795 18770.3574 -2205.9552 LINE MINIMIZER BRACKET: DX 0.00111903 0.00111903 DU -44.6673 48.803 DUDX -81707.4 1706.74 85353.5 PRESSURE: 1049 18796.2 -49.0524 125.733 -71.1879 18654.1 -32.4995 71.9867 52.027 18790.1 GPRESSURE: 1049 -1939.77 -51.0527 100.18 -103.83 -2295.95 9.45803 14.2777 71.8527 -2425.35 ENERGY: 1049 221.9979 706.6061 1686.0844 28.0959 -245268.5060 24014.0775 59.9949 0.0000 0.0000 -218551.6492 0.0000 -218551.6492 -218551.6492 0.0000 18746.7992 -2220.3581 601161.1795 18746.7992 -2220.3581 LINE MINIMIZER BRACKET: DX 0.000111903 0.00111903 DU -0.163067 48.803 DUDX -6695.28 1706.74 85353.5 PRESSURE: 1050 18797.2 -49.3643 125.568 -71.5309 18654.3 -32.4626 71.976 52.1051 18793.5 GPRESSURE: 1050 -1939.69 -51.4495 100.342 -104.384 -2296.52 8.96278 14.1912 72.0498 -2422.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050 223.4720 707.2192 1686.1390 28.2014 -245274.0054 24017.0280 60.0127 0.0000 0.0000 -218551.9332 0.0000 -218551.9332 -218551.9332 0.0000 18748.3516 -2219.4463 601161.1795 18748.3516 -2219.4463 LINE MINIMIZER BRACKET: DX 8.17208e-05 3.01819e-05 DU -0.283996 0.120929 DUDX -6695.28 -592.1 1706.74 PRESSURE: 1051 18797.3 -49.3675 125.56 -71.5357 18654.3 -32.4645 71.973 52.1049 18793.6 GPRESSURE: 1051 -1939.69 -51.4516 100.343 -104.395 -2296.53 8.94174 14.1843 72.0534 -2422.02 ENERGY: 1051 223.5309 707.2438 1686.1411 28.2055 -245274.2239 24017.1423 60.0134 0.0000 0.0000 -218551.9469 0.0000 -218551.9469 -218551.9469 0.0000 18748.4095 -2219.4123 601161.1795 18748.4095 -2219.4123 LINE MINIMIZER BRACKET: DX 3.01819e-06 2.71637e-05 DU -0.013643 0.134572 DUDX -592.1 -366.317 1706.74 PRESSURE: 1052 18797.3 -49.3838 125.557 -71.5527 18654.4 -32.4629 71.9755 52.1063 18793.7 GPRESSURE: 1052 -1939.67 -51.4713 100.353 -104.416 -2296.54 8.92286 14.1843 72.059 -2421.9 ENERGY: 1052 223.5841 707.2661 1686.1431 28.2092 -245274.3585 24017.2346 60.0140 0.0000 0.0000 -218551.9074 0.0000 -218551.9074 -218551.9074 0.0000 18748.4686 -2219.3734 601161.1795 18748.4686 -2219.3734 LINE MINIMIZER BRACKET: DX 3.01819e-06 2.71637e-06 DU -0.013643 0.03944 DUDX -592.1 -366.317 -163.724 PRESSURE: 1053 18797.3 -49.3676 125.559 -71.5356 18654.3 -32.4646 71.973 52.1048 18793.6 GPRESSURE: 1053 -1939.69 -51.4517 100.343 -104.395 -2296.53 8.94164 14.1842 72.0534 -2422.02 ENERGY: 1053 223.5309 707.2438 1686.1411 28.2055 -245274.2243 24017.1423 60.0134 0.0000 0.0000 -218551.9473 0.0000 -218551.9473 -218551.9473 0.0000 18748.4095 -2219.4123 601161.1795 18748.4095 -2219.4123 LINE MINIMIZER REDUCING GRADIENT FROM 76326.4 TO 76.3264 PRESSURE: 1054 18836.2 -44.5412 118.015 -67.6972 18710.3 -12.5854 67.5724 72.4617 18774.4 GPRESSURE: 1054 -1914.33 -47.4469 98.8332 -95.9415 -2243.87 38.9992 7.90445 83.5462 -2467.58 ENERGY: 1054 238.6794 717.6914 1687.5705 27.3240 -245398.6815 24080.4199 60.3421 0.0000 0.0000 -218586.6542 0.0000 -218586.6542 -218586.6542 0.0000 18773.6401 -2208.5943 601161.1795 18773.6401 -2208.5943 PRESSURE: 1055 18883.1 -41.1385 108.582 -65.2795 18764.6 10.3015 61.284 95.8202 18756.2 GPRESSURE: 1055 -1878.89 -45.0413 95.3118 -89.1651 -2188.61 68.6253 -0.404544 93.951 -2513.07 ENERGY: 1055 352.0164 769.9759 1692.2024 31.7042 -245480.3395 24169.7822 60.8037 0.0000 0.0000 -218403.8548 0.0000 -218403.8548 -218403.8548 0.0000 18801.2766 -2193.5242 601161.1795 18801.2766 -2193.5242 LINE MINIMIZER BRACKET: DX 0.00187164 0.00187164 DU -34.707 182.799 DUDX -76326.4 39454.5 155978 PRESSURE: 1056 18822.1 -46.0198 120.814 -68.8386 18691.5 -19.6874 69.3012 65.1971 18780.9 GPRESSURE: 1056 -1923.97 -48.6724 99.4788 -98.6394 -2262.03 28.7067 10.2169 79.6982 -2451.94 ENERGY: 1056 222.5140 709.3569 1686.7104 26.9825 -245361.0366 24056.0919 60.2153 0.0000 0.0000 -218599.1656 0.0000 -218599.1656 -218599.1656 0.0000 18764.8579 -2212.6482 601161.1795 18764.8579 -2212.6482 LINE MINIMIZER BRACKET: DX 0.00123503 0.000636612 DU -47.2183 12.5114 DUDX -76326.4 -209.092 39454.5 PRESSURE: 1057 18823.5 -45.8614 120.557 -68.715 18693.4 -18.9981 69.1509 65.9022 18780.2 GPRESSURE: 1057 -1923.06 -48.5413 99.4256 -98.3583 -2260.24 29.7267 10.0079 80.082 -2453.5 ENERGY: 1057 223.6156 709.9601 1686.7785 26.9879 -245365.0592 24058.3874 60.2273 0.0000 0.0000 -218599.1024 0.0000 -218599.1024 -218599.1024 0.0000 18765.7177 -2212.2690 601161.1795 18765.7177 -2212.2690 LINE MINIMIZER BRACKET: DX 0.00123503 6.36612e-05 DU -47.2183 0.0631946 DUDX -76326.4 -209.092 3736.16 PRESSURE: 1058 18822.3 -46.0115 120.791 -68.8319 18691.7 -19.6147 69.2896 65.2706 18780.8 GPRESSURE: 1058 -1923.87 -48.6661 99.474 -98.6167 -2261.87 28.8155 10.1995 79.7422 -2452.09 ENERGY: 1058 222.6191 709.4150 1686.7170 26.9827 -245361.4410 24056.3223 60.2165 0.0000 0.0000 -218599.1683 0.0000 -218599.1683 -218599.1683 0.0000 18764.9456 -2212.6090 601161.1795 18764.9456 -2212.6090 LINE MINIMIZER BRACKET: DX 6.36612e-06 5.72951e-05 DU -0.00274535 0.06594 DUDX -209.092 185.462 3736.16 PRESSURE: 1059 18822.3 -46.0111 120.795 -68.8311 18691.7 -19.6268 69.2909 65.2594 18780.8 GPRESSURE: 1059 -1923.88 -48.6611 99.476 -98.6185 -2261.89 28.7977 10.2013 79.7327 -2452.07 ENERGY: 1059 222.6032 709.4063 1686.7160 26.9827 -245361.3784 24056.2889 60.2164 0.0000 0.0000 -218599.1650 0.0000 -218599.1650 -218599.1650 0.0000 18764.9326 -2212.6137 601161.1795 18764.9326 -2212.6137 LINE MINIMIZER BRACKET: DX 9.57242e-07 5.72951e-05 DU -0.00335299 0.06594 DUDX 126.327 185.462 3736.16 PRESSURE: 1060 18822.3 -46.0103 120.791 -68.8325 18691.7 -19.6153 69.2897 65.2719 18780.8 GPRESSURE: 1060 -1922.98 -46.1696 100.99 -96.1406 -2259.27 28.8108 8.80155 81.5493 -2455.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 222.6191 709.4150 1686.7170 26.9827 -245361.4351 24056.3223 60.2165 0.0000 0.0000 -218599.1625 0.0000 -218599.1625 -218599.1625 0.0000 18764.9457 -2212.5733 601161.1795 18764.9457 -2212.5733 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 80638.8 TO 80.6388 PRESSURE: 1061 18812.3 -64.4291 117.716 -87.4423 18610.1 -48.5393 66.0484 36.0558 18864.3 GPRESSURE: 1061 -1931.59 -68.4769 92.9934 -118.198 -2357.85 -22.6625 11.1233 55.4299 -2352.28 ENERGY: 1061 278.4227 706.6528 1685.7059 26.5770 -245379.2562 24044.3503 60.1416 0.0000 0.0000 -218577.4059 0.0000 -218577.4059 -218577.4059 0.0000 18762.2223 -2213.9048 601161.1795 18762.2223 -2213.9048 LINE MINIMIZER BRACKET: DX 0 0.00146443 DU 0 21.7566 DUDX -80638.8 -80638.8 110339 PRESSURE: 1062 18819.5 -52.4766 119.246 -75.3798 18661.7 -33.084 67.6732 51.6802 18817.7 GPRESSURE: 1062 -1924.91 -54.2654 97.3939 -104.086 -2296.28 6.71535 9.59642 70.1625 -2408.45 ENERGY: 1062 219.8686 701.6241 1686.0128 26.3850 -245369.1747 24050.9810 60.1731 0.0000 0.0000 -218624.1302 0.0000 -218624.1302 -218624.1302 0.0000 18766.2699 -2209.8798 601161.1795 18766.2699 -2209.8798 LINE MINIMIZER BRACKET: DX 0.0006183 0.000846128 DU -24.9677 46.7243 DUDX -80638.8 52.8353 110339 LINE MINIMIZER REDUCING GRADIENT FROM 58477.4 TO 58.4774 PRESSURE: 1063 18805.3 -44.2629 120.453 -67.6883 18677.6 -15.984 68.4752 67.8618 18752.3 GPRESSURE: 1063 -1934.13 -45.9469 96.3707 -95.341 -2278.73 32.2603 14.0609 73.3444 -2499.58 ENERGY: 1063 254.6763 709.7662 1687.2055 28.2724 -245427.1036 24027.8317 60.0620 0.0000 0.0000 -218659.2894 0.0000 -218659.2894 -218659.2894 0.0000 18745.0696 -2237.4779 601161.1795 18745.0696 -2237.4779 PRESSURE: 1064 18788.6 -36.7769 120.751 -60.7227 18675.6 7.38522 68.3652 90.3147 18677.7 GPRESSURE: 1064 -1947.25 -40.5769 94.1634 -89.6798 -2281.16 59.2018 18.4794 77.6337 -2607.23 ENERGY: 1064 405.1960 789.4877 1693.3437 37.4583 -245473.6069 24015.0346 60.1003 0.0000 0.0000 -218472.9863 0.0000 -218472.9863 -218472.9863 0.0000 18713.9631 -2278.5467 601161.1795 18713.9631 -2278.5467 LINE MINIMIZER BRACKET: DX 0.00250286 0.00250286 DU -35.1593 186.303 DUDX -58477.4 30188.7 117943 PRESSURE: 1065 18810.4 -46.9756 120.136 -70.2229 18674.1 -22.5333 68.2946 61.625 18775.7 GPRESSURE: 1065 -1930.56 -48.4388 96.8556 -97.9938 -2282.52 23.2806 12.5994 72.1393 -2466.54 ENERGY: 1065 229.5911 698.9816 1686.2362 26.8617 -245408.5903 24034.5593 60.0831 0.0000 0.0000 -218672.2772 0.0000 -218672.2772 -218672.2772 0.0000 18753.4248 -2226.5391 601161.1795 18753.4248 -2226.5391 LINE MINIMIZER BRACKET: DX 0.00164883 0.000854026 DU -48.147 12.9878 DUDX -58477.4 -102.69 30188.7 PRESSURE: 1066 18809.9 -46.7039 120.169 -69.9681 18674.6 -21.9018 68.3158 62.2255 18773.4 GPRESSURE: 1066 -1930.89 -48.176 96.8131 -97.7162 -2282.02 24.1777 12.7478 72.2665 -2469.75 ENERGY: 1066 231.4837 699.6757 1686.3074 26.9661 -245410.4634 24033.8399 60.0802 0.0000 0.0000 -218672.1103 0.0000 -218672.1103 -218672.1103 0.0000 18752.6508 -2227.5519 601161.1795 18752.6508 -2227.5519 LINE MINIMIZER BRACKET: DX 0.00164883 8.54026e-05 DU -48.147 0.166879 DUDX -58477.4 -102.69 2919.1 PRESSURE: 1067 18810.4 -46.9493 120.141 -70.1986 18674.2 -22.4677 68.2996 61.6867 18775.5 GPRESSURE: 1067 -1930.58 -48.4146 96.8521 -97.9673 -2282.47 23.3711 12.6197 72.1546 -2466.87 ENERGY: 1067 229.7742 699.0473 1686.2431 26.8718 -245408.8006 24034.4905 60.0828 0.0000 0.0000 -218672.2909 0.0000 -218672.2909 -218672.2909 0.0000 18753.3455 -2226.6426 601161.1795 18753.3455 -2226.6426 LINE MINIMIZER BRACKET: DX 8.54026e-06 7.68623e-05 DU -0.0137395 0.180618 DUDX -102.69 199.603 2919.1 PRESSURE: 1068 18810.4 -46.95 120.138 -70.199 18674.2 -22.4792 68.2968 61.6768 18775.5 GPRESSURE: 1068 -1930.58 -48.4139 96.8499 -97.9683 -2282.48 23.3565 12.6155 72.15 -2466.84 ENERGY: 1068 229.7559 699.0407 1686.2424 26.8707 -245408.7775 24034.4970 60.0828 0.0000 0.0000 -218672.2879 0.0000 -218672.2879 -218672.2879 0.0000 18753.3525 -2226.6324 601161.1795 18753.3525 -2226.6324 LINE MINIMIZER BRACKET: DX 8.54026e-07 7.68623e-05 DU -0.00298555 0.180618 DUDX 169.292 199.603 2919.1 PRESSURE: 1069 18810.4 -46.9493 120.141 -70.1986 18674.2 -22.468 68.2997 61.687 18775.5 GPRESSURE: 1069 -1930.58 -48.4145 96.8519 -97.9673 -2282.47 23.3708 12.6197 72.155 -2466.87 ENERGY: 1069 229.7742 699.0473 1686.2431 26.8718 -245408.8006 24034.4905 60.0828 0.0000 0.0000 -218672.2909 0.0000 -218672.2909 -218672.2909 0.0000 18753.3455 -2226.6427 601161.1795 18753.3455 -2226.6427 LINE MINIMIZER REDUCING GRADIENT FROM 103494 TO 103.494 PRESSURE: 1070 18792.4 -56.0062 117.541 -79.6743 18638.9 -27.0444 65.3394 56.1288 18757.5 GPRESSURE: 1070 -1947.94 -56.9827 86.6182 -112.901 -2326.49 14.1154 11.9909 66.1506 -2487.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 233.4077 709.1198 1686.2063 27.8632 -245471.4664 24016.1176 60.0294 0.0000 0.0000 -218738.7224 0.0000 -218738.7224 -218738.7224 0.0000 18729.5988 -2254.0090 601161.1795 18729.5988 -2254.0090 PRESSURE: 1071 18774.2 -66.3736 115.204 -90.4609 18593.2 -26.1955 62.6456 55.9921 18736.6 GPRESSURE: 1071 -1965.32 -66.7781 76.9928 -129.645 -2380.42 8.15729 11.6641 63.5119 -2514.8 ENERGY: 1071 319.2548 754.5254 1688.6663 32.6238 -245522.3085 24007.2629 60.0672 0.0000 0.0000 -218659.9081 0.0000 -218659.9081 -218659.9081 0.0000 18701.3180 -2286.8442 601161.1795 18701.3180 -2286.8442 LINE MINIMIZER BRACKET: DX 0.00134206 0.00134206 DU -66.4315 78.8143 DUDX -103494 4678.59 113452 PRESSURE: 1072 18794.2 -55.0305 117.784 -78.6565 18642.9 -26.8317 65.6193 56.4385 18759.4 GPRESSURE: 1072 -1946.22 -56.0563 87.6232 -111.315 -2321.64 14.8982 12.0466 66.6032 -2485.26 ENERGY: 1072 229.3704 706.4702 1686.0976 27.5958 -245465.7037 24017.5164 60.0307 0.0000 0.0000 -218738.6228 0.0000 -218738.6228 -218738.6228 0.0000 18732.1755 -2251.0382 601161.1795 18732.1755 -2251.0382 LINE MINIMIZER BRACKET: DX 0.000134206 0.00134206 DU -0.0995697 78.8143 DUDX -6226.39 4678.59 113452 PRESSURE: 1073 18793.2 -55.5812 117.64 -79.2302 18640.7 -26.9666 65.4555 56.2484 18758.3 GPRESSURE: 1073 -1947.2 -56.5777 87.0536 -112.212 -2324.37 14.4455 12.0137 66.3368 -2486.59 ENERGY: 1073 231.5624 707.9149 1686.1564 27.7397 -245468.9756 24016.7103 60.0299 0.0000 0.0000 -218738.8620 0.0000 -218738.8620 -218738.8620 0.0000 18730.7193 -2252.7201 601161.1795 18730.7193 -2252.7201 LINE MINIMIZER BRACKET: DX 7.62878e-05 5.79187e-05 DU -0.239228 0.139658 DUDX -6226.39 -58.5271 4678.59 LINE MINIMIZER REDUCING GRADIENT FROM 119091 TO 119.091 PRESSURE: 1074 18781.3 -44.8604 111.331 -68.9385 18652.6 -20.546 58.8795 61.6375 18772.3 GPRESSURE: 1074 -1969.37 -42.9569 71.4079 -101.094 -2314.14 26.1105 4.02632 65.5055 -2480.22 ENERGY: 1074 236.3770 714.1492 1685.3695 29.3032 -245534.5359 24003.8618 59.9513 0.0000 0.0000 -218805.5239 0.0000 -218805.5239 -218805.5239 0.0000 18735.4210 -2254.5762 601161.1795 18735.4210 -2254.5762 PRESSURE: 1075 18771.1 -37.6665 104.863 -62.1712 18653 -9.89217 52.1464 71.2617 18784.4 GPRESSURE: 1075 -1989.89 -33.425 55.0675 -94.119 -2316.29 36.1422 -4.14757 63.4689 -2479.82 ENERGY: 1075 353.5424 755.3770 1687.3064 34.0311 -245581.6298 24005.7142 59.9634 0.0000 0.0000 -218685.6953 0.0000 -218685.6953 -218685.6953 0.0000 18736.1784 -2262.0014 601161.1795 18736.1784 -2262.0014 LINE MINIMIZER BRACKET: DX 0.00134612 0.00134612 DU -66.6618 119.829 DUDX -119091 19928.9 156419 PRESSURE: 1076 18782.9 -46.1681 112.236 -70.1829 18651.7 -21.7335 59.8235 60.5979 18770.4 GPRESSURE: 1076 -1966.28 -44.6886 73.6763 -102.453 -2314.86 24.492 5.18955 65.7133 -2480.69 ENERGY: 1076 228.7125 711.0217 1685.3166 28.8782 -245526.2260 24004.8006 59.9570 0.0000 0.0000 -218807.5394 0.0000 -218807.5394 -218807.5394 0.0000 18734.9992 -2253.9433 601161.1795 18734.9992 -2253.9433 LINE MINIMIZER BRACKET: DX 0.00115299 0.000193137 DU -68.6774 2.01555 DUDX -119091 -48.9732 19928.9 LINE MINIMIZER REDUCING GRADIENT FROM 106391 TO 106.391 PRESSURE: 1077 18790.1 -70.8197 127.933 -95.1715 18612.4 -20.1506 75.3876 61.336 18734.5 GPRESSURE: 1077 -1974.84 -63.031 92.6292 -129.896 -2367.37 18.9339 39.9347 76.1766 -2518.79 ENERGY: 1077 260.1243 714.5400 1685.7688 29.1779 -245594.1017 24001.5421 59.8405 0.0000 0.0000 -218843.1080 0.0000 -218843.1080 -218843.1080 0.0000 18712.2952 -2286.9994 601161.1795 18712.2952 -2286.9994 PRESSURE: 1078 18798.8 -97.5794 144.277 -122.266 18551.1 -9.15781 91.5975 71.4835 18691.8 GPRESSURE: 1078 -1981.96 -85.5912 110.032 -161.812 -2440.1 17.0291 72.4824 89.8505 -2572.5 ENERGY: 1078 470.2073 777.7736 1689.8813 35.1048 -245638.7413 24018.0066 59.8798 0.0000 0.0000 -218587.8878 0.0000 -218587.8878 -218587.8878 0.0000 18680.5219 -2331.5231 601161.1795 18680.5219 -2331.5231 LINE MINIMIZER BRACKET: DX 0.0017029 0.0017029 DU -35.5686 255.22 DUDX -106391 64468.9 234410 PRESSURE: 1079 18787.2 -61.2674 121.921 -85.4921 18629.8 -21.8824 69.4257 59.9235 18748.8 GPRESSURE: 1079 -1971.75 -55.5835 85.6499 -118.957 -2344.97 20.7482 27.0358 71.8852 -2502.7 ENERGY: 1079 227.1944 706.2729 1685.1427 28.3488 -245571.2122 24000.4408 59.8662 0.0000 0.0000 -218863.9464 0.0000 -218863.9464 -218863.9464 0.0000 18721.9331 -2273.1413 601161.1795 18721.9331 -2273.1413 LINE MINIMIZER BRACKET: DX 0.0010598 0.000643094 DU -56.407 20.8384 DUDX -106391 -160.424 64468.9 PRESSURE: 1080 18787.5 -62.2125 122.512 -86.4494 18628.2 -21.7729 70.0126 60.0016 18747.4 GPRESSURE: 1080 -1971.87 -57.9113 85.0096 -119.871 -2350.08 19.1199 29.6547 69.1109 -2508.23 TIMING: 1080 CPU: 3.87258, 0.0032305/step Wall: 3.87258, 0.00323051/step, 0.000825574 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 229.3308 706.7132 1685.1809 28.3941 -245573.5937 24000.4303 59.8627 0.0000 0.0000 -218863.6817 0.0000 -218863.6817 -218863.6817 0.0000 18721.0406 -2276.7266 601161.1795 18721.0406 -2276.7266 LINE MINIMIZER BRACKET: DX 0.0010598 6.43094e-05 DU -56.407 0.264738 DUDX -106391 -160.424 6291.82 PRESSURE: 1081 18787.2 -61.3651 121.977 -85.5899 18629.7 -21.8752 69.4815 59.9289 18748.7 GPRESSURE: 1081 -1971.59 -57.269 84.3733 -118.91 -2348.2 19.2934 28.481 68.7424 -2506.87 ENERGY: 1081 227.3965 706.3131 1685.1463 28.3529 -245571.4452 24000.4421 59.8659 0.0000 0.0000 -218863.9283 0.0000 -218863.9283 -218863.9283 0.0000 18721.8510 -2275.5522 601161.1795 18721.8510 -2275.5522 LINE MINIMIZER BRACKET: DX 0.0010598 6.43094e-06 DU -56.407 0.0180847 DUDX -106391 -160.424 484.792 PRESSURE: 1082 18787.2 -61.2734 121.927 -85.4982 18629.8 -21.8788 69.4317 59.9257 18748.8 GPRESSURE: 1082 -1971.57 -57.1971 84.3147 -118.811 -2348.01 19.3175 28.3689 68.707 -2506.74 ENERGY: 1082 227.2145 706.2769 1685.1431 28.3492 -245571.2331 24000.4438 59.8662 0.0000 0.0000 -218863.9395 0.0000 -218863.9395 -218863.9395 0.0000 18721.9283 -2275.4388 601161.1795 18721.9283 -2275.4388 LINE MINIMIZER BRACKET: DX 0.0010598 6.43094e-07 DU -56.407 0.00694109 DUDX -106391 -160.424 -96.03 PRESSURE: 1083 18787.2 -61.266 121.921 -85.4917 18629.8 -21.8833 69.426 59.923 18748.8 GPRESSURE: 1083 -1971.57 -57.1927 84.3079 -118.801 -2348 19.3139 28.3556 68.6999 -2506.72 ENERGY: 1083 227.1944 706.2729 1685.1427 28.3488 -245571.2200 24000.4405 59.8662 0.0000 0.0000 -218863.9545 0.0000 -218863.9545 -218863.9545 0.0000 18721.9325 -2275.4304 601161.1795 18721.9325 -2275.4304 LINE MINIMIZER REDUCING GRADIENT FROM 95771.2 TO 95.7712 PRESSURE: 1084 18791.1 -53.8369 120.407 -78.0238 18671.6 -10.804 67.6314 70.214 18756.3 GPRESSURE: 1084 -1982.5 -47.2076 86.0202 -104.915 -2312.74 34.5006 31.1613 74.8501 -2520.63 ENERGY: 1084 238.3193 713.5751 1684.7005 27.9346 -245635.8786 23999.9967 59.7954 0.0000 0.0000 -218911.5570 0.0000 -218911.5570 -218911.5570 0.0000 18739.6638 -2271.9569 601161.1795 18739.6638 -2271.9569 PRESSURE: 1085 18794.7 -49.2879 119.192 -73.4373 18699.8 9.33359 66.1339 89.5606 18756.7 GPRESSURE: 1085 -1994.71 -40.9425 88.488 -94.5536 -2291.36 56.0432 34.6186 87.0635 -2546.84 ENERGY: 1085 361.3285 778.7831 1688.1687 33.2419 -245685.1276 24012.9487 59.8720 0.0000 0.0000 -218750.7847 0.0000 -218750.7847 -218750.7847 0.0000 18750.4101 -2277.6334 601161.1795 18750.4101 -2277.6334 LINE MINIMIZER BRACKET: DX 0.00158966 0.00158966 DU -47.6025 160.772 DUDX -95771.2 35692.2 165530 PRESSURE: 1086 18790.1 -55.5667 120.814 -79.7639 18661.6 -14.7168 68.1126 66.5133 18755 GPRESSURE: 1086 -1979.37 -49.5457 85.4851 -108.361 -2320.99 29.7151 30.336 72.5869 -2515.55 ENERGY: 1086 224.0091 705.9482 1684.4277 27.5087 -245619.8294 23998.7941 59.8001 0.0000 0.0000 -218919.3415 0.0000 -218919.3415 -218919.3415 0.0000 18735.5380 -2271.9691 601161.1795 18735.5380 -2271.9691 LINE MINIMIZER BRACKET: DX 0.00115745 0.000432212 DU -55.387 7.78446 DUDX -95771.2 -14.8677 35692.2 LINE MINIMIZER REDUCING GRADIENT FROM 86826.3 TO 86.8263 PRESSURE: 1087 18777.3 -51.9664 115.765 -76.0497 18639.9 -39.8833 62.694 40.1526 18783.2 GPRESSURE: 1087 -2007.06 -46.269 78.932 -105.968 -2362.82 -15.9843 23.6032 46.2522 -2502.28 ENERGY: 1087 245.3667 715.4995 1684.7377 27.1723 -245690.4995 24002.8686 59.7648 0.0000 0.0000 -218955.0899 0.0000 -218955.0899 -218955.0899 0.0000 18733.4441 -2290.7208 601161.1795 18733.4441 -2290.7208 PRESSURE: 1088 18765.5 -52.6819 114.504 -76.651 18600.9 -54.1067 61.0644 24.7332 18802.4 GPRESSURE: 1088 -2035.02 -47.939 76.6563 -108.821 -2421.9 -55.6417 20.1289 25.877 -2504.93 ENERGY: 1088 399.2410 770.4583 1689.3906 33.3952 -245748.0294 24018.7365 59.8307 0.0000 0.0000 -218776.9770 0.0000 -218776.9770 -218776.9770 0.0000 18722.9265 -2320.6161 601161.1795 18722.9265 -2320.6161 LINE MINIMIZER BRACKET: DX 0.00164512 0.00164512 DU -35.7484 178.113 DUDX -86826.3 43212.2 172130 PRESSURE: 1089 18781.4 -52.7046 117.024 -76.8261 18649 -32.7335 64.0758 47.6981 18774.8 GPRESSURE: 1089 -1997.77 -46.8082 80.6493 -106.195 -2346.88 -1.31412 25.4819 54.4033 -2504.96 ENERGY: 1089 223.4218 707.2727 1684.1423 26.5978 -245668.4244 24000.1997 59.7653 0.0000 0.0000 -218967.0249 0.0000 -218967.0249 -218967.0249 0.0000 18735.0760 -2283.2058 601161.1795 18735.0760 -2283.2058 LINE MINIMIZER BRACKET: DX 0.00109779 0.000547327 DU -47.6834 11.935 DUDX -86826.3 -116.961 43212.2 PRESSURE: 1090 18781 -52.6102 116.879 -76.7281 18648.1 -33.5061 63.9198 46.8866 18775.7 GPRESSURE: 1090 -1998.7 -46.7279 80.462 -106.146 -2348.4 -2.80437 25.2776 53.5626 -2504.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 224.9493 707.8611 1684.1792 26.6234 -245670.7214 24000.4104 59.7647 0.0000 0.0000 -218966.9332 0.0000 -218966.9332 -218966.9332 0.0000 18734.9515 -2283.9016 601161.1795 18734.9515 -2283.9016 LINE MINIMIZER BRACKET: DX 0.00109779 5.47327e-05 DU -47.6834 0.0916608 DUDX -86826.3 -116.961 4208.54 PRESSURE: 1091 18781.4 -52.6954 117.007 -76.8169 18648.9 -32.8092 64.0583 47.6206 18774.9 GPRESSURE: 1091 -1997.88 -46.7983 80.6322 -106.192 -2347.04 -1.46182 25.4577 54.3276 -2504.94 ENERGY: 1091 223.5679 707.3292 1684.1457 26.6001 -245668.7059 24000.2135 59.7652 0.0000 0.0000 -218967.0843 0.0000 -218967.0843 -218967.0843 0.0000 18735.0529 -2283.2861 601161.1795 18735.0529 -2283.2861 LINE MINIMIZER BRACKET: DX 5.47327e-06 4.92595e-05 DU -0.0594537 0.151115 DUDX -116.961 315.568 4208.54 PRESSURE: 1092 18781.4 -52.6974 117.009 -76.8184 18648.9 -32.7987 64.0616 47.6322 18774.9 GPRESSURE: 1092 -1997.86 -46.8029 80.6339 -106.193 -2347.03 -1.44331 25.4624 54.3375 -2504.93 ENERGY: 1092 223.5532 707.3236 1684.1454 26.5998 -245668.6558 24000.2171 59.7652 0.0000 0.0000 -218967.0515 0.0000 -218967.0515 -218967.0515 0.0000 18735.0604 -2283.2733 601161.1795 18735.0604 -2283.2733 LINE MINIMIZER BRACKET: DX 5.47327e-07 4.92595e-05 DU -0.0327872 0.151115 DUDX 272.386 315.568 4208.54 PRESSURE: 1093 18781.4 -52.6953 117.007 -76.8169 18648.9 -32.8092 64.0581 47.6205 18774.9 GPRESSURE: 1093 -1997.88 -46.7983 80.6324 -106.192 -2347.04 -1.4618 25.4576 54.3275 -2504.94 ENERGY: 1093 223.5679 707.3292 1684.1457 26.6001 -245668.7060 24000.2135 59.7652 0.0000 0.0000 -218967.0844 0.0000 -218967.0844 -218967.0844 0.0000 18735.0529 -2283.2861 601161.1795 18735.0529 -2283.2861 LINE MINIMIZER REDUCING GRADIENT FROM 84146.4 TO 84.1464 PRESSURE: 1094 18785.6 -45.7738 115.995 -70.0167 18682.9 -18.2558 62.7992 60.9568 18742.3 GPRESSURE: 1094 -1994.68 -41.6904 80.9824 -102.188 -2314.87 15.4651 19.7286 62.1605 -2557.5 ENERGY: 1094 232.7978 708.0011 1684.9480 26.4861 -245725.6135 24005.2539 59.7088 0.0000 0.0000 -219008.4178 0.0000 -219008.4178 -219008.4178 0.0000 18736.9451 -2289.0125 601161.1795 18736.9451 -2289.0125 PRESSURE: 1095 18789.8 -38.7719 115.337 -63.1377 18705.3 2.83369 61.8961 80.8308 18705.7 GPRESSURE: 1095 -1992.31 -38.1422 81.4038 -99.5167 -2296.1 34.8246 14.2864 72.6163 -2616.58 ENERGY: 1095 325.6552 738.6944 1687.9379 28.9849 -245774.0836 24017.8384 59.7288 0.0000 0.0000 -218915.2441 0.0000 -218915.2441 -218915.2441 0.0000 18733.5905 -2301.6650 601161.1795 18733.5905 -2301.6650 LINE MINIMIZER BRACKET: DX 0.00129688 0.00129688 DU -41.3334 93.1736 DUDX -84146.4 19753.2 121495 PRESSURE: 1096 18784.8 -47.1014 116.143 -71.319 18677.4 -21.5604 62.9922 57.886 18748.9 GPRESSURE: 1096 -1995.19 -42.5521 80.9044 -102.855 -2320.02 12.0113 20.8153 60.4941 -2546.84 ENERGY: 1096 224.4888 705.5237 1684.6254 26.3041 -245715.3458 24003.7113 59.7137 0.0000 0.0000 -219010.9787 0.0000 -219010.9787 -219010.9787 0.0000 18737.0003 -2287.3507 601161.1795 18737.0003 -2287.3507 LINE MINIMIZER BRACKET: DX 0.00104877 0.000248115 DU -43.8944 2.56097 DUDX -84146.4 -124.592 19753.2 PRESSURE: 1097 18784.8 -46.9617 116.134 -71.1838 18677.9 -21.2314 62.9822 58.1913 18748.2 GPRESSURE: 1097 -1995.16 -42.4542 80.9207 -102.787 -2319.49 12.3615 20.7177 60.6673 -2547.9 ENERGY: 1097 225.1777 705.7175 1684.6538 26.3180 -245716.4567 24003.8469 59.7131 0.0000 0.0000 -219011.0298 0.0000 -219011.0298 -219011.0298 0.0000 18736.9906 -2287.5183 601161.1795 18736.9906 -2287.5183 LINE MINIMIZER BRACKET: DX 2.48115e-05 0.000223303 DU -0.051034 2.61201 DUDX -124.592 1855.65 19753.2 PRESSURE: 1098 18784.8 -46.9967 116.125 -71.218 18677.8 -21.3149 62.9713 58.114 18748.4 GPRESSURE: 1098 -1995.16 -42.481 80.9048 -102.801 -2319.6 12.2749 20.7251 60.6224 -2547.64 ENERGY: 1098 225.0115 705.6706 1684.6470 26.3146 -245716.1472 24003.8185 59.7132 0.0000 0.0000 -219010.9718 0.0000 -219010.9718 -219010.9718 0.0000 18737.0013 -2287.4694 601161.1795 18737.0013 -2287.4694 LINE MINIMIZER BRACKET: DX 5.88387e-06 0.000223303 DU -0.0580043 2.61201 DUDX 1386.21 1855.65 19753.2 PRESSURE: 1099 18784.8 -46.9618 116.134 -71.1838 18677.9 -21.2314 62.9822 58.1912 18748.2 GPRESSURE: 1099 -1995.16 -42.4544 80.9207 -102.787 -2319.49 12.3615 20.7177 60.6671 -2547.9 ENERGY: 1099 225.1777 705.7175 1684.6538 26.3180 -245716.4569 24003.8469 59.7131 0.0000 0.0000 -219011.0299 0.0000 -219011.0299 -219011.0299 0.0000 18736.9905 -2287.5184 601161.1795 18736.9905 -2287.5184 LINE MINIMIZER REDUCING GRADIENT FROM 78071.1 TO 78.0711 PRESSURE: 1100 18779 -62.2754 131.163 -87.0485 18617 -10.5157 77.7178 66.9769 18793.4 GPRESSURE: 1100 -1993.82 -69.5149 96.3854 -133.273 -2390.8 22.7741 40.8321 82.4505 -2485.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100 249.1373 717.8899 1684.4063 28.1525 -245796.9530 24018.5497 59.6090 0.0000 0.0000 -219039.2082 0.0000 -219039.2082 -219039.2082 0.0000 18729.7866 -2289.9675 601161.1795 18729.7866 -2289.9675 PRESSURE: 1101 18778.1 -76.3775 143.811 -101.701 18534.4 8.29653 90.0738 83.8605 18833.1 GPRESSURE: 1101 -1987.1 -94.5327 109.233 -159.045 -2480.8 37.5923 57.4931 106.457 -2432.97 ENERGY: 1101 419.0443 790.6549 1689.3009 38.6834 -245854.6078 24051.3855 59.6428 0.0000 0.0000 -218805.8961 0.0000 -218805.8961 -218805.8961 0.0000 18715.1743 -2300.2914 601161.1795 18715.1743 -2300.2914 LINE MINIMIZER BRACKET: DX 0.00204847 0.00204847 DU -28.1783 233.312 DUDX -78071.1 50353.4 177300 PRESSURE: 1102 18780.7 -56.4658 125.566 -81.0235 18643.6 -15.7035 72.2353 62.5468 18776.3 GPRESSURE: 1102 -1995.47 -59.6986 90.2869 -123.104 -2361.12 17.6547 33.369 73.7572 -2508.76 ENERGY: 1102 222.1424 705.9757 1683.8443 26.2888 -245768.0394 24010.6062 59.6334 0.0000 0.0000 -219059.5486 0.0000 -219059.5486 -219059.5486 0.0000 18733.5290 -2288.4512 601161.1795 18733.5290 -2288.4512 LINE MINIMIZER BRACKET: DX 0.001244 0.000804467 DU -48.5187 20.3404 DUDX -78071.1 -180.923 50353.4 PRESSURE: 1103 18780.5 -57.0587 126.154 -81.638 18641.1 -15.2438 72.8132 62.932 18778.1 GPRESSURE: 1103 -1995.32 -60.6722 90.9362 -124.104 -2363.92 18.1512 34.1408 74.6086 -2506.33 ENERGY: 1103 223.8195 706.7350 1683.8629 26.4107 -245771.0396 24011.2846 59.6300 0.0000 0.0000 -219059.2970 0.0000 -219059.2970 -219059.2970 0.0000 18733.2240 -2288.5188 601161.1795 18733.2240 -2288.5188 LINE MINIMIZER BRACKET: DX 0.001244 8.04467e-05 DU -48.5187 0.251625 DUDX -78071.1 -180.923 4861.57 PRESSURE: 1104 18780.7 -56.5268 125.631 -81.0851 18643.3 -15.6693 72.3003 62.5742 18776.5 GPRESSURE: 1104 -1995.44 -59.7971 90.3584 -123.206 -2361.4 17.6941 33.4533 73.8306 -2508.52 ENERGY: 1104 222.2999 706.0474 1683.8458 26.3003 -245768.3206 24010.6703 59.6331 0.0000 0.0000 -219059.5238 0.0000 -219059.5238 -219059.5238 0.0000 18733.5024 -2288.4534 601161.1795 18733.5024 -2288.4534 LINE MINIMIZER BRACKET: DX 0.001244 8.04467e-06 DU -48.5187 0.0248473 DUDX -78071.1 -180.923 323.401 PRESSURE: 1105 18780.7 -56.4678 125.571 -81.0258 18643.5 -15.6981 72.24 62.553 18776.3 GPRESSURE: 1105 -1995.46 -59.7027 90.294 -123.11 -2361.15 17.6611 33.379 73.7672 -2508.74 ENERGY: 1105 222.1581 705.9828 1683.8445 26.2899 -245768.0596 24010.6204 59.6334 0.0000 0.0000 -219059.5307 0.0000 -219059.5307 -219059.5307 0.0000 18733.5318 -2288.4466 601161.1795 18733.5318 -2288.4466 LINE MINIMIZER BRACKET: DX 0.001244 8.04467e-07 DU -48.5187 0.0179527 DUDX -78071.1 -180.923 -130.572 PRESSURE: 1106 18780.7 -56.4661 125.566 -81.0235 18643.6 -15.7033 72.2352 62.5469 18776.3 GPRESSURE: 1106 -1995.47 -59.6988 90.2869 -123.104 -2361.12 17.6549 33.3689 73.7573 -2508.76 ENERGY: 1106 222.1424 705.9757 1683.8443 26.2888 -245768.0384 24010.6062 59.6334 0.0000 0.0000 -219059.5476 0.0000 -219059.5476 -219059.5476 0.0000 18733.5292 -2288.4510 601161.1795 18733.5292 -2288.4510 LINE MINIMIZER REDUCING GRADIENT FROM 77158.4 TO 77.1584 PRESSURE: 1107 18770.8 -44.7398 122.593 -69.772 18671.3 -24.1962 69.0387 52.6822 18705.9 GPRESSURE: 1107 -2007.63 -55.2662 86.4072 -109.349 -2328.68 10.4425 23.5737 57.6811 -2595.32 ENERGY: 1107 231.7773 707.0517 1684.3116 28.1293 -245835.1077 24028.6274 59.5585 0.0000 0.0000 -219095.6518 0.0000 -219095.6518 -219095.6518 0.0000 18715.9811 -2310.5435 601161.1795 18715.9811 -2310.5435 PRESSURE: 1108 18761.8 -34.401 120.849 -59.9076 18691.5 -28.4006 67.0747 47.1055 18626.9 GPRESSURE: 1108 -2020.16 -54.5243 82.5961 -98.9787 -2307.48 4.08904 14.0001 42.0212 -2693.94 ENERGY: 1108 338.0747 752.7830 1687.5176 33.2414 -245887.5216 24057.8341 59.5840 0.0000 0.0000 -218958.4869 0.0000 -218958.4869 -218958.4869 0.0000 18693.3935 -2340.5258 601161.1795 18693.3935 -2340.5258 LINE MINIMIZER BRACKET: DX 0.00159671 0.00159671 DU -36.1042 137.165 DUDX -77158.4 32138.3 140450 PRESSURE: 1109 18773.6 -48.0551 123.311 -72.9471 18663.9 -22.1658 69.8217 55.1158 18727.5 GPRESSURE: 1109 -2004.14 -56.1645 87.577 -113.025 -2337.13 12.4877 26.4802 62.4417 -2568.51 ENERGY: 1109 218.8166 702.0403 1683.8765 27.2585 -245817.0236 24022.1754 59.5701 0.0000 0.0000 -219103.2862 0.0000 -219103.2862 -219103.2862 0.0000 18721.6670 -2303.2604 601161.1795 18721.6670 -2303.2604 LINE MINIMIZER BRACKET: DX 0.00112807 0.000468635 DU -43.7386 7.63437 DUDX -77158.4 -158.71 32138.3 PRESSURE: 1110 18773.3 -47.7145 123.248 -72.6213 18664.7 -22.3947 69.7528 54.8464 18725.3 GPRESSURE: 1110 -2004.51 -56.0522 87.4808 -112.638 -2336.26 12.2692 26.2073 61.9616 -2571.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 219.7307 702.3532 1683.9091 27.3328 -245818.8923 24022.7647 59.5685 0.0000 0.0000 -219103.2332 0.0000 -219103.2332 -219103.2332 0.0000 18721.1104 -2303.9661 601161.1795 18721.1104 -2303.9661 LINE MINIMIZER BRACKET: DX 0.00112807 4.68635e-05 DU -43.7386 0.0530097 DUDX -77158.4 -158.71 3050.89 PRESSURE: 1111 18773.6 -48.0196 123.303 -72.9148 18664 -22.189 69.8146 55.0886 18727.3 GPRESSURE: 1111 -2004.16 -56.1518 87.5682 -112.987 -2337.03 12.4667 26.4531 62.3905 -2568.75 ENERGY: 1111 218.9043 702.0699 1683.8797 27.2658 -245817.1171 24022.2326 59.5699 0.0000 0.0000 -219103.1950 0.0000 -219103.1950 -219103.1950 0.0000 18721.6282 -2303.3144 601161.1795 18721.6282 -2303.3144 LINE MINIMIZER BRACKET: DX 0.00112807 4.68635e-06 DU -43.7386 0.0912013 DUDX -77158.4 -158.71 162.047 PRESSURE: 1112 18773.6 -48.0491 123.311 -72.9425 18663.9 -22.1681 69.8209 55.1128 18727.4 GPRESSURE: 1112 -2004.14 -56.1621 87.5766 -113.02 -2337.12 12.4848 26.4767 62.4359 -2568.53 ENERGY: 1112 218.8253 702.0432 1683.8769 27.2592 -245817.0121 24022.1794 59.5701 0.0000 0.0000 -219103.2581 0.0000 -219103.2581 -219103.2581 0.0000 18721.6654 -2303.2632 601161.1795 18721.6654 -2303.2632 LINE MINIMIZER BRACKET: DX 0.00112807 4.68635e-07 DU -43.7386 0.0281393 DUDX -77158.4 -158.71 -126.785 PRESSURE: 1113 18773.6 -48.0551 123.311 -72.9472 18663.9 -22.1657 69.8216 55.1158 18727.5 GPRESSURE: 1113 -2004.14 -56.1645 87.5769 -113.025 -2337.13 12.4878 26.4801 62.4417 -2568.51 ENERGY: 1113 218.8166 702.0403 1683.8765 27.2585 -245817.0230 24022.1754 59.5701 0.0000 0.0000 -219103.2857 0.0000 -219103.2857 -219103.2857 0.0000 18721.6670 -2303.2604 601161.1795 18721.6670 -2303.2604 LINE MINIMIZER REDUCING GRADIENT FROM 59830.3 TO 59.8303 PRESSURE: 1114 18776.9 -68.7976 119.44 -94.0015 18661.4 -14.0819 65.6943 61.9444 18811 GPRESSURE: 1114 -2022.16 -78.0104 94.3648 -140.175 -2355.76 13.8914 24.0844 72.8762 -2481.31 ENERGY: 1114 257.1855 710.0606 1684.0219 28.0964 -245882.4300 24034.2416 59.5145 0.0000 0.0000 -219109.3095 0.0000 -219109.3095 -219109.3095 0.0000 18749.7763 -2286.4131 601161.1795 18749.7763 -2286.4131 PRESSURE: 1115 18774.1 -96.1393 119.779 -121.651 18645.8 3.1554 65.7755 77.9277 18884 GPRESSURE: 1115 -2045.62 -106.682 104.245 -173.894 -2389.32 20.0726 24.4098 87.756 -2410.6 ENERGY: 1115 430.2535 765.3892 1689.4759 37.0785 -245934.1413 24057.1309 59.5933 0.0000 0.0000 -218895.2199 0.0000 -218895.2199 -218895.2199 0.0000 18767.9741 -2281.8474 601161.1795 18767.9741 -2281.8474 LINE MINIMIZER BRACKET: DX 0.00194295 0.00194295 DU -6.02385 214.09 DUDX -59830.3 53691.1 166595 PRESSURE: 1116 18776.1 -58.1732 120.751 -83.2281 18664.2 -19.047 67.1267 57.5731 18772.8 GPRESSURE: 1116 -2012.93 -66.8008 90.7217 -126.444 -2344.99 12.7129 24.8629 67.3913 -2520.62 ENERGY: 1116 222.2999 700.3337 1683.2841 26.6408 -245853.1925 24027.1870 59.5240 0.0000 0.0000 -219133.9229 0.0000 -219133.9229 -219133.9229 0.0000 18737.7247 -2292.8465 601161.1795 18737.7247 -2292.8465 LINE MINIMIZER BRACKET: DX 0.00102451 0.000918439 DU -30.6373 24.6134 DUDX -59830.3 -104.276 53691.1 PRESSURE: 1117 18776.3 -59.168 120.577 -84.2391 18664.1 -18.6464 66.9415 57.9148 18776.7 GPRESSURE: 1117 -2013.8 -67.848 91.0497 -127.744 -2345.91 12.7846 24.7567 67.895 -2516.53 ENERGY: 1117 224.4311 700.8226 1683.3034 26.7007 -245856.2751 24027.7822 59.5217 0.0000 0.0000 -219133.7134 0.0000 -219133.7134 -219133.7134 0.0000 18739.0317 -2292.0768 601161.1795 18739.0317 -2292.0768 LINE MINIMIZER BRACKET: DX 0.00102451 9.18439e-05 DU -30.6373 0.209555 DUDX -59830.3 -104.276 5265.35 PRESSURE: 1118 18776.1 -58.2761 120.727 -83.3331 18664.2 -19.0069 67.1032 57.6077 18773.2 GPRESSURE: 1118 -2013.01 -66.9104 90.7451 -126.577 -2345.07 12.7138 24.8468 67.4428 -2520.21 ENERGY: 1118 222.4995 700.3778 1683.2855 26.6460 -245853.4947 24027.2437 59.5238 0.0000 0.0000 -219133.9184 0.0000 -219133.9184 -219133.9184 0.0000 18737.8593 -2292.7656 601161.1795 18737.8593 -2292.7656 LINE MINIMIZER BRACKET: DX 0.00102451 9.18439e-06 DU -30.6373 0.0044929 DUDX -59830.3 -104.276 432.716 PRESSURE: 1119 18776.1 -58.1886 120.752 -83.2444 18664.2 -19.0385 67.1284 57.5793 18772.9 GPRESSURE: 1119 -2012.94 -66.8159 90.7271 -126.463 -2345 12.7175 24.8635 67.3995 -2520.58 ENERGY: 1119 222.3198 700.3381 1683.2842 26.6413 -245853.2268 24027.1878 59.5240 0.0000 0.0000 -219133.9316 0.0000 -219133.9316 -219133.9316 0.0000 18737.7363 -2292.8409 601161.1795 18737.7363 -2292.8409 LINE MINIMIZER BRACKET: DX 9.18439e-07 8.26595e-06 DU -0.00870867 0.0132016 DUDX -104.276 -50.5396 432.716 LINE MINIMIZER REDUCING GRADIENT FROM 55711.1 TO 55.7111 PRESSURE: 1120 18786.6 -44.9781 118.005 -70.2865 18690.6 -8.67759 64.3821 67.0286 18762.4 GPRESSURE: 1120 -2012.41 -49.4379 94.4249 -109.17 -2325.79 24.2317 24.1718 73.9121 -2545.71 TIMING: 1120 CPU: 4.00426, 0.00329204/step Wall: 4.00426, 0.00329204/step, 0.00080472 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 227.6323 701.7584 1684.1617 27.8302 -245906.5334 24039.0903 59.5067 0.0000 0.0000 -219166.5539 0.0000 -219166.5539 -219166.5539 0.0000 18746.5198 -2294.6359 601161.1795 18746.5198 -2294.6359 PRESSURE: 1121 18796.9 -33.0719 115.306 -58.6316 18709.7 6.67436 61.6829 81.4683 18746.9 GPRESSURE: 1121 -2011.23 -33.4287 98.3254 -94.1265 -2312.37 39.1983 22.8416 84.9497 -2578.99 ENERGY: 1121 294.6387 731.4257 1687.6460 32.8979 -245951.4578 24057.6723 59.5524 0.0000 0.0000 -219087.6247 0.0000 -219087.6247 -219087.6247 0.0000 18751.1660 -2300.8640 601161.1795 18751.1660 -2300.8640 LINE MINIMIZER BRACKET: DX 0.00159093 0.00159093 DU -32.6223 78.9292 DUDX -55711.1 14645.7 84319.3 PRESSURE: 1122 18784.4 -47.6285 118.572 -72.8845 18685.7 -11.2298 64.9489 64.6633 18765 GPRESSURE: 1122 -2012.6 -52.9959 93.6164 -112.495 -2329.46 21.5792 24.514 72.0634 -2539.64 ENERGY: 1122 221.3155 699.2079 1683.7659 27.2690 -245896.0847 24036.0694 59.5051 0.0000 0.0000 -219168.9520 0.0000 -219168.9520 -219168.9520 0.0000 18745.0441 -2293.9018 601161.1795 18745.0441 -2293.9018 LINE MINIMIZER BRACKET: DX 0.0012595 0.000331434 DU -35.0204 2.39813 DUDX -55711.1 12.778 14645.7 LINE MINIMIZER REDUCING GRADIENT FROM 58599 TO 58.599 PRESSURE: 1123 18801.4 -56.4087 122.983 -81.9995 18658.5 -19.4176 69.4741 55.4166 18793 GPRESSURE: 1123 -1999.35 -62.1172 96.5881 -115.655 -2372.73 4.06448 29.988 59.3087 -2518.59 ENERGY: 1123 229.6855 703.8967 1683.8570 28.5599 -245955.8567 24053.7521 59.5120 0.0000 0.0000 -219196.5936 0.0000 -219196.5936 -219196.5936 0.0000 18750.9877 -2296.8887 601161.1795 18750.9877 -2296.8887 PRESSURE: 1124 18817.3 -67.5615 127.015 -93.4891 18618.1 -23.6893 73.6231 50.0761 18819.6 GPRESSURE: 1124 -1986.54 -73.8919 99.8663 -121.322 -2428.42 -11.3129 35.6774 48.366 -2502.61 ENERGY: 1124 322.9986 739.9223 1687.0227 35.1930 -246005.1090 24080.0414 59.5920 0.0000 0.0000 -219080.3390 0.0000 -219080.3390 -219080.3390 0.0000 18751.6764 -2305.8573 601161.1795 18751.6764 -2305.8573 LINE MINIMIZER BRACKET: DX 0.00170383 0.00170383 DU -27.6415 116.255 DUDX -58599 26050 109812 PRESSURE: 1125 18796.3 -53.4397 121.638 -78.9282 18668.3 -17.3244 68.0937 57.8342 18784.6 GPRESSURE: 1125 -2003.39 -59.0016 95.6715 -114.407 -2358 9.27971 28.2832 63.0415 -2524.56 ENERGY: 1125 217.9662 699.1088 1683.5088 27.6004 -245938.5699 24047.3886 59.5021 0.0000 0.0000 -219203.4951 0.0000 -219203.4951 -219203.4951 0.0000 18749.7216 -2295.3162 601161.1795 18749.7216 -2295.3162 LINE MINIMIZER BRACKET: DX 0.00117885 0.000524975 DU -34.543 6.9015 DUDX -58599 -29.8446 26050 LINE MINIMIZER REDUCING GRADIENT FROM 57231.4 TO 57.2314 PRESSURE: 1126 18803.9 -51.0678 110.467 -76.8753 18735.5 -9.2311 56.9804 64.4351 18812.9 GPRESSURE: 1126 -2003.44 -57.3242 79.9959 -108.953 -2293.6 23.3226 5.83884 49.9138 -2520.43 ENERGY: 1126 254.2678 709.6223 1683.6116 29.4691 -246010.0145 24068.7467 59.4351 0.0000 0.0000 -219204.8619 0.0000 -219204.8619 -219204.8619 0.0000 18784.0896 -2272.4900 601161.1795 18784.0896 -2272.4900 PRESSURE: 1127 18812 -51.9311 98.1441 -78.0541 18781.2 7.28284 44.7143 79.4521 18836.5 GPRESSURE: 1127 -2003.81 -60.3103 64.5024 -108.575 -2255.4 38.9207 -16.8449 38.028 -2527.26 ENERGY: 1127 436.9798 770.4677 1687.3032 37.2543 -246066.1839 24103.5911 59.4893 0.0000 0.0000 -218971.0986 0.0000 -218971.0986 -218971.0986 0.0000 18809.9207 -2262.1559 601161.1795 18809.9207 -2262.1559 LINE MINIMIZER BRACKET: DX 0.00207755 0.00207755 DU -1.36681 233.763 DUDX -57231.4 55776.6 167971 PRESSURE: 1128 18800.1 -51.8191 116.134 -77.4674 18705 -14.2626 62.6189 60.1425 18799.5 GPRESSURE: 1128 -2003.35 -57.5384 87.7865 -111.004 -2322.28 16.081 17.0178 56.2696 -2520.82 ENERGY: 1128 218.1356 697.8557 1683.1033 27.8202 -245976.6262 24056.5534 59.4530 0.0000 0.0000 -219233.7050 0.0000 -219233.7050 -219233.7050 0.0000 18768.1918 -2282.1478 601161.1795 18768.1918 -2282.1478 LINE MINIMIZER BRACKET: DX 0.00105088 0.00102666 DU -30.2099 28.8431 DUDX -57231.4 -245.023 55776.6 PRESSURE: 1129 18800.4 -51.7115 115.582 -77.3756 18708.3 -13.8513 62.0721 60.4769 18800.9 GPRESSURE: 1129 -2003.36 -57.4649 87.0152 -110.745 -2319.13 16.7803 15.9082 55.6256 -2520.62 ENERGY: 1129 220.1380 698.4453 1683.1140 27.9205 -245980.1173 24057.6322 59.4499 0.0000 0.0000 -219233.4174 0.0000 -219233.4174 -219233.4174 0.0000 18769.8830 -2281.0335 601161.1795 18769.8830 -2281.0335 LINE MINIMIZER BRACKET: DX 0.00105088 0.000102666 DU -30.2099 0.287603 DUDX -57231.4 -245.023 5343.3 PRESSURE: 1130 18800.1 -51.8037 116.077 -77.4541 18705.3 -14.2224 62.5643 60.1732 18799.6 GPRESSURE: 1130 -2003.37 -57.5227 87.7107 -110.974 -2321.98 16.152 16.9047 56.2033 -2520.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 218.3198 697.9089 1683.1040 27.8296 -245977.0227 24056.6598 59.4527 0.0000 0.0000 -219233.7478 0.0000 -219233.7478 -219233.7478 0.0000 18768.3494 -2282.0472 601161.1795 18768.3494 -2282.0472 LINE MINIMIZER BRACKET: DX 1.02666e-05 9.23997e-05 DU -0.0428261 0.330429 DUDX -245.023 313.738 5343.3 PRESSURE: 1131 18800.1 -51.8092 116.079 -77.4577 18705.3 -14.2199 62.5649 60.1766 18799.6 GPRESSURE: 1131 -2003.36 -57.5308 87.7143 -110.978 -2322 16.1513 16.9109 56.2186 -2520.79 ENERGY: 1131 218.3012 697.9035 1683.1039 27.8287 -245976.9549 24056.6523 59.4527 0.0000 0.0000 -219233.7125 0.0000 -219233.7125 -219233.7125 0.0000 18768.3409 -2282.0509 601161.1795 18768.3409 -2282.0509 LINE MINIMIZER BRACKET: DX 1.02666e-06 9.23997e-05 DU -0.0353355 0.330429 DUDX 257.915 313.738 5343.3 PRESSURE: 1132 18800.1 -51.8038 116.077 -77.4539 18705.3 -14.2224 62.5643 60.1729 18799.6 GPRESSURE: 1132 -2003.37 -57.5228 87.7106 -110.974 -2321.98 16.1519 16.9047 56.203 -2520.8 ENERGY: 1132 218.3198 697.9089 1683.1040 27.8296 -245977.0218 24056.6597 59.4527 0.0000 0.0000 -219233.7470 0.0000 -219233.7470 -219233.7470 0.0000 18768.3493 -2282.0473 601161.1795 18768.3493 -2282.0473 LINE MINIMIZER REDUCING GRADIENT FROM 51842 TO 51.842 PRESSURE: 1133 18785.1 -61.1271 124.206 -86.9941 18675.8 -20.421 70.816 52.164 18771.7 GPRESSURE: 1133 -2029.37 -61.4835 96.5786 -130.996 -2362.97 7.50282 27.9463 57.1851 -2549.21 ENERGY: 1133 256.6083 719.3622 1683.9351 27.2754 -246056.9898 24080.8475 59.3502 0.0000 0.0000 -219229.6111 0.0000 -219229.6111 -219229.6111 0.0000 18744.1930 -2313.8494 601161.1795 18744.1930 -2313.8494 LINE MINIMIZER BRACKET: DX 0 0.00230608 DU 0 4.13593 DUDX -51842 -51842 55397.9 PRESSURE: 1134 18792.9 -55.9706 119.79 -81.7253 18693.2 -18.2839 66.3366 55.2357 18787.6 GPRESSURE: 1134 -2015.84 -58.8773 91.9445 -120.013 -2339.38 11.4561 22.1841 56.2295 -2532.34 ENERGY: 1134 218.4151 701.0022 1682.9595 26.6822 -246017.6761 24066.6382 59.3854 0.0000 0.0000 -219262.5935 0.0000 -219262.5935 -219262.5935 0.0000 18757.9232 -2295.8552 601161.1795 18757.9232 -2295.8552 LINE MINIMIZER BRACKET: DX 0.00111448 0.00119159 DU -28.8464 32.9823 DUDX -51842 -44.5674 55397.9 LINE MINIMIZER REDUCING GRADIENT FROM 54834.3 TO 54.8343 PRESSURE: 1135 18803.5 -54.695 124.204 -80.5805 18693.8 1.56878 71.0125 73.3967 18782.2 GPRESSURE: 1135 -2009.56 -51.9428 100.295 -120.432 -2340.75 42.1809 23.4495 76.1345 -2537.43 ENERGY: 1135 238.8105 702.8788 1683.9360 27.2845 -246091.8895 24090.8539 59.3277 0.0000 0.0000 -219288.7980 0.0000 -219288.7980 -219288.7980 0.0000 18759.8416 -2295.9127 601161.1795 18759.8416 -2295.9127 PRESSURE: 1136 18813.5 -53.2571 126.442 -79.2747 18684.8 29.9114 73.5126 100.048 18773.4 GPRESSURE: 1136 -2004.39 -45.8958 106.809 -121.816 -2351.84 77.0653 22.6597 100.068 -2551.02 ENERGY: 1136 351.9129 741.8086 1688.6593 32.8548 -246151.4895 24126.4991 59.3795 0.0000 0.0000 -219150.3752 0.0000 -219150.3752 -219150.3752 0.0000 18757.2298 -2302.4172 601161.1795 18757.2298 -2302.4172 LINE MINIMIZER BRACKET: DX 0.00198287 0.00198287 DU -26.2046 138.423 DUDX -54834.3 28295.4 110801 PRESSURE: 1137 18799.9 -55.1261 122.96 -80.9689 18694.7 -6.13947 69.6807 66.2666 18784.5 GPRESSURE: 1137 -2011.6 -54.2192 97.6495 -120.196 -2339.24 31.2359 23.3001 68.9312 -2534.65 ENERGY: 1137 221.3427 698.1064 1683.1716 26.5024 -246068.2943 24081.3250 59.3351 0.0000 0.0000 -219298.5112 0.0000 -219298.5112 -219298.5112 0.0000 18759.6981 -2295.1616 601161.1795 18759.6981 -2295.1616 LINE MINIMIZER BRACKET: DX 0.00130707 0.000675802 DU -35.9177 9.71315 DUDX -54834.3 -97.3862 28295.4 PRESSURE: 1138 18800.3 -55.0827 123.097 -80.9278 18694.7 -5.40578 69.8265 66.9399 18784.2 GPRESSURE: 1138 -2011.39 -53.9907 97.9228 -120.213 -2339.34 32.3175 23.3279 69.6354 -2534.89 ENERGY: 1138 222.6002 698.3852 1683.2270 26.5531 -246070.7220 24082.2159 59.3337 0.0000 0.0000 -219298.4068 0.0000 -219298.4068 -219298.4068 0.0000 18759.7319 -2295.2063 601161.1795 18759.7319 -2295.2063 LINE MINIMIZER BRACKET: DX 0.00130707 6.75802e-05 DU -35.9177 0.104407 DUDX -54834.3 -97.3862 2735.46 PRESSURE: 1139 18800 -55.1248 122.976 -80.9683 18694.7 -6.06723 69.6974 66.3338 18784.4 GPRESSURE: 1139 -2011.58 -54.1997 97.676 -120.2 -2339.24 31.346 23.3048 68.9984 -2534.67 ENERGY: 1139 221.4636 698.1323 1683.1769 26.5072 -246068.5318 24081.4111 59.3349 0.0000 0.0000 -219298.5058 0.0000 -219298.5058 -219298.5058 0.0000 18759.7023 -2295.1653 601161.1795 18759.7023 -2295.1653 LINE MINIMIZER BRACKET: DX 0.00130707 6.75802e-06 DU -35.9177 0.0054207 DUDX -54834.3 -97.3862 185.974 PRESSURE: 1140 18799.9 -55.1323 122.963 -80.973 18694.7 -6.12699 69.6817 66.2797 18784.5 GPRESSURE: 1140 -2015.33 -54.4119 99.0229 -120.343 -2337.16 31.1951 26.6222 69.847 -2536.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 221.3548 698.1089 1683.1721 26.5028 -246068.3182 24081.3297 59.3350 0.0000 0.0000 -219298.5148 0.0000 -219298.5148 -219298.5148 0.0000 18759.6951 -2296.1834 601161.1795 18759.6951 -2296.1834 LINE MINIMIZER BRACKET: DX 6.75802e-07 6.08222e-06 DU -0.00365456 0.00907526 DUDX -97.3862 -69.082 185.974 PRESSURE: 1141 18799.9 -55.1302 122.969 -80.972 18694.7 -6.12371 69.6881 66.281 18784.4 GPRESSURE: 1141 -2015.33 -54.4074 99.0309 -120.341 -2337.15 31.2031 26.6279 69.8481 -2536.07 ENERGY: 1141 221.3656 698.1113 1683.1726 26.5033 -246068.3303 24081.3394 59.3350 0.0000 0.0000 -219298.5031 0.0000 -219298.5031 -219298.5031 0.0000 18759.6965 -2296.1818 601161.1795 18759.6965 -2296.1818 LINE MINIMIZER BRACKET: DX 6.75802e-07 6.08222e-07 DU -0.00365456 0.0117421 DUDX -97.3862 -69.082 -43.5049 PRESSURE: 1142 18799.9 -55.1322 122.963 -80.9733 18694.7 -6.12728 69.6817 66.2796 18784.5 GPRESSURE: 1142 -2015.33 -54.4118 99.0232 -120.343 -2337.16 31.1948 26.6222 69.8468 -2536.06 ENERGY: 1142 221.3548 698.1089 1683.1721 26.5028 -246068.3183 24081.3297 59.3350 0.0000 0.0000 -219298.5149 0.0000 -219298.5149 -219298.5149 0.0000 18759.6949 -2296.1836 601161.1795 18759.6949 -2296.1836 LINE MINIMIZER REDUCING GRADIENT FROM 54839.7 TO 54.8397 PRESSURE: 1143 18800 -59.5724 121.981 -85.5868 18664.7 -27.1578 69.2105 43.9772 18795.4 GPRESSURE: 1143 -2013.99 -54.217 102.14 -124.905 -2374.09 -2.67926 23.4787 45.9642 -2522.99 ENERGY: 1143 246.7910 707.3755 1684.7198 28.8571 -246139.5949 24107.5724 59.2848 0.0000 0.0000 -219304.9942 0.0000 -219304.9942 -219304.9942 0.0000 18753.3547 -2303.6892 601161.1795 18753.3547 -2303.6892 PRESSURE: 1144 18796.5 -68.8331 119.919 -95.0193 18621.2 -41.5565 67.6617 28.3113 18799.6 GPRESSURE: 1144 -2016.87 -59.1574 104.03 -134.47 -2425.07 -33.0942 19.435 25.4804 -2523.59 ENERGY: 1144 394.0668 763.3653 1690.8202 37.9962 -246195.8055 24145.3986 59.3320 0.0000 0.0000 -219104.8263 0.0000 -219104.8263 -219104.8263 0.0000 18739.0887 -2321.8444 601161.1795 18739.0887 -2321.8444 LINE MINIMIZER BRACKET: DX 0.00199721 0.00199721 DU -6.47933 200.168 DUDX -54839.7 48493.5 151898 PRESSURE: 1145 18800.4 -56.8789 122.55 -82.8123 18680.4 -18.1047 69.5404 53.6267 18791.2 GPRESSURE: 1145 -2014.12 -53.6384 100.806 -122.105 -2354.95 12.9081 25.0638 56.8083 -2527.46 ENERGY: 1145 219.6745 697.1832 1683.4115 26.9461 -246107.9961 24093.8420 59.2962 0.0000 0.0000 -219327.6425 0.0000 -219327.6425 -219327.6425 0.0000 18757.3347 -2298.8428 601161.1795 18757.3347 -2298.8428 LINE MINIMIZER BRACKET: DX 0.00106122 0.000935987 DU -29.1276 22.6482 DUDX -54839.7 -103.97 48493.5 PRESSURE: 1146 18800.4 -57.0947 122.506 -83.0363 18679 -19.074 69.5208 52.597 18791.7 GPRESSURE: 1146 -2014.06 -53.6384 100.954 -122.327 -2356.73 11.3279 24.917 55.6928 -2526.87 ENERGY: 1146 221.1763 697.7328 1683.4954 27.0714 -246111.3155 24095.1008 59.2941 0.0000 0.0000 -219327.4447 0.0000 -219327.4447 -219327.4447 0.0000 18757.0170 -2299.2196 601161.1795 18757.0170 -2299.2196 LINE MINIMIZER BRACKET: DX 0.00106122 9.35987e-05 DU -29.1276 0.197754 DUDX -54839.7 -103.97 4742.4 PRESSURE: 1147 18800.4 -56.8943 122.549 -82.8276 18680.3 -18.2156 69.5444 53.5104 18791.2 GPRESSURE: 1147 -2014.11 -53.6305 100.827 -122.117 -2355.13 12.7379 25.0534 56.6832 -2527.4 ENERGY: 1147 219.8127 697.2336 1683.4194 26.9580 -246108.3265 24093.9598 59.2960 0.0000 0.0000 -219327.6470 0.0000 -219327.6470 -219327.6470 0.0000 18757.3016 -2298.8819 601161.1795 18757.3016 -2298.8819 LINE MINIMIZER BRACKET: DX 9.35987e-06 8.42389e-05 DU -0.00451787 0.202272 DUDX -103.97 380.632 4742.4 PRESSURE: 1148 18800.4 -56.8857 122.554 -82.8199 18680.3 -18.1888 69.5473 53.5363 18791.2 GPRESSURE: 1148 -2014.12 -53.6293 100.826 -122.112 -2355.11 12.7785 25.0616 56.7092 -2527.43 ENERGY: 1148 219.7820 697.2224 1683.4177 26.9554 -246108.3212 24093.9349 59.2960 0.0000 0.0000 -219327.7128 0.0000 -219327.7128 -219327.7128 0.0000 18757.2958 -2298.8865 601161.1795 18757.2958 -2298.8865 LINE MINIMIZER BRACKET: DX 7.29651e-06 2.06336e-06 DU -0.0703416 0.0658238 DUDX -103.97 273.807 380.632 PRESSURE: 1149 18800.4 -56.8871 122.55 -82.8198 18680.3 -18.1843 69.543 53.5421 18791.2 GPRESSURE: 1149 -2014.12 -53.6321 100.82 -122.112 -2355.09 12.7849 25.0598 56.7185 -2527.43 ENERGY: 1149 219.7712 697.2184 1683.4170 26.9545 -246108.2718 24093.9292 59.2961 0.0000 0.0000 -219327.6854 0.0000 -219327.6854 -219327.6854 0.0000 18757.3045 -2298.8766 601161.1795 18757.3045 -2298.8766 LINE MINIMIZER BRACKET: DX 7.29651e-07 2.06336e-06 DU -0.027394 0.0658238 DUDX 236.166 273.807 380.632 PRESSURE: 1150 18800.4 -56.8857 122.554 -82.8198 18680.3 -18.1887 69.5473 53.5362 18791.2 GPRESSURE: 1150 -2014.12 -53.6294 100.826 -122.112 -2355.11 12.7786 25.0614 56.7091 -2527.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150 219.7820 697.2224 1683.4177 26.9554 -246108.3211 24093.9350 59.2960 0.0000 0.0000 -219327.7126 0.0000 -219327.7126 -219327.7126 0.0000 18757.2959 -2298.8865 601161.1795 18757.2959 -2298.8865 LINE MINIMIZER REDUCING GRADIENT FROM 49524.9 TO 49.5249 PRESSURE: 1151 18809.6 -41.0085 116.928 -67.0637 18743 -5.48642 64.5476 65.348 18750.6 GPRESSURE: 1151 -2021.72 -32.6034 96.8144 -100.507 -2290.59 36.488 18.3904 57.014 -2599.95 ENERGY: 1151 264.1618 707.7736 1684.7970 29.6136 -246192.6216 24124.5632 59.1736 0.0000 0.0000 -219322.5388 0.0000 -219322.5388 -219322.5388 0.0000 18767.7322 -2304.0872 601161.1795 18767.7322 -2304.0872 LINE MINIMIZER BRACKET: DX 0 0.0026187 DU 0 5.17385 DUDX -49524.9 -49524.9 53278.2 PRESSURE: 1152 18804.9 -49.1158 119.924 -75.1084 18712.7 -13.2666 67.2183 58.0308 18773.1 GPRESSURE: 1152 -2017.47 -43.1749 99.1728 -111.428 -2321.67 23.8311 22.1238 56.6246 -2559.98 ENERGY: 1152 221.1026 695.0918 1683.4333 27.0605 -246151.4315 24106.6923 59.2176 0.0000 0.0000 -219358.8335 0.0000 -219358.8335 -219358.8335 0.0000 18763.5876 -2299.7076 601161.1795 18763.5876 -2299.7076 LINE MINIMIZER BRACKET: DX 0.00125912 0.00135958 DU -31.1209 36.2947 DUDX -49524.9 -24.1084 53278.2 LINE MINIMIZER REDUCING GRADIENT FROM 60501.7 TO 60.5017 PRESSURE: 1153 18832.6 -69.6084 104.033 -95.5677 18687.3 -19.4633 51.8319 51.0784 18844.7 GPRESSURE: 1153 -2004.62 -66.2826 77.0536 -143.358 -2374.67 4.38602 11.6239 52.5616 -2480.76 ENERGY: 1153 244.4465 706.6156 1682.9184 27.2609 -246233.3181 24133.5713 59.1081 0.0000 0.0000 -219379.3974 0.0000 -219379.3974 -219379.3974 0.0000 18788.1997 -2286.6818 601161.1795 18788.1997 -2286.6818 PRESSURE: 1154 18861 -93.3303 89.8209 -119.255 18643.7 -21.92 38.1236 47.8606 18917.5 GPRESSURE: 1154 -1990.67 -93.0708 55.4137 -178.816 -2443.94 -17.6453 1.39007 46.2421 -2408.32 ENERGY: 1154 375.7756 766.9245 1686.8664 33.3977 -246297.5771 24174.4219 59.1259 0.0000 0.0000 -219201.0650 0.0000 -219201.0650 -219201.0650 0.0000 18807.3951 -2280.9776 601161.1795 18807.3951 -2280.9776 LINE MINIMIZER BRACKET: DX 0.0019922 0.0019922 DU -20.5639 178.332 DUDX -60501.7 40140.4 139685 PRESSURE: 1155 18821.5 -61.1032 110.132 -87.0743 18699.7 -17.4923 57.7287 53.3498 18816.2 GPRESSURE: 1155 -2009.83 -56.625 85.7153 -130.174 -2351.34 12.739 15.7059 54.542 -2511.52 ENERGY: 1155 222.0411 696.1937 1682.5903 26.3969 -246202.8142 24121.2479 59.1364 0.0000 0.0000 -219395.2080 0.0000 -219395.2080 -219395.2080 0.0000 18779.1127 -2290.8957 601161.1795 18779.1127 -2290.8957 LINE MINIMIZER BRACKET: DX 0.00119986 0.000792348 DU -36.3745 15.8106 DUDX -60501.7 -154.053 40140.4 PRESSURE: 1156 18822.6 -61.9313 109.52 -87.9013 18698.6 -17.7241 57.1383 53.0878 18819 GPRESSURE: 1156 -2009.3 -57.5632 84.8548 -131.456 -2353.55 11.9459 15.3066 54.3616 -2508.38 ENERGY: 1156 223.4981 696.8736 1682.5910 26.4351 -246205.9889 24122.3911 59.1326 0.0000 0.0000 -219395.0673 0.0000 -219395.0673 -219395.0673 0.0000 18780.0660 -2290.4116 601161.1795 18780.0660 -2290.4116 LINE MINIMIZER BRACKET: DX 0.00119986 7.92348e-05 DU -36.3745 0.140662 DUDX -60501.7 -154.053 3852.54 PRESSURE: 1157 18821.6 -61.1871 110.078 -87.1574 18699.6 -17.5135 57.6785 53.325 18816.4 GPRESSURE: 1157 -2009.77 -56.717 85.6372 -130.3 -2351.57 12.6619 15.6747 54.5247 -2511.2 ENERGY: 1157 222.1790 696.2582 1682.5900 26.4002 -246203.1356 24121.3656 59.1360 0.0000 0.0000 -219395.2065 0.0000 -219395.2065 -219395.2065 0.0000 18779.2101 -2290.8450 601161.1795 18779.2101 -2290.8450 LINE MINIMIZER BRACKET: DX 0.00119986 7.92348e-06 DU -36.3745 0.00151882 DUDX -60501.7 -154.053 246.469 PRESSURE: 1158 18821.5 -61.1198 110.118 -87.0915 18699.7 -17.5008 57.7154 53.3433 18816.2 GPRESSURE: 1158 -2009.8 -56.6446 85.6951 -130.199 -2351.39 12.7184 15.6972 54.5376 -2511.45 ENERGY: 1158 222.0716 696.2080 1682.5902 26.3976 -246202.8744 24121.2771 59.1363 0.0000 0.0000 -219395.1936 0.0000 -219395.1936 -219395.1936 0.0000 18779.1400 -2290.8791 601161.1795 18779.1400 -2290.8791 LINE MINIMIZER BRACKET: DX 0.00119986 1.76526e-06 DU -36.3745 0.0144368 DUDX -60501.7 -154.053 -64.8557 PRESSURE: 1159 18821.5 -61.1031 110.131 -87.0742 18699.7 -17.4921 57.7285 53.3494 18816.2 GPRESSURE: 1159 -2009.83 -56.6249 85.715 -130.174 -2351.34 12.7393 15.7057 54.5415 -2511.52 ENERGY: 1159 222.0411 696.1937 1682.5903 26.3968 -246202.8138 24121.2479 59.1364 0.0000 0.0000 -219395.2076 0.0000 -219395.2076 -219395.2076 0.0000 18779.1129 -2290.8955 601161.1795 18779.1129 -2290.8955 LINE MINIMIZER REDUCING GRADIENT FROM 55191.2 TO 55.1912 PRESSURE: 1160 18839.3 -51.6741 125.865 -77.5644 18739.3 0.429052 74.1788 70.1516 18756.4 GPRESSURE: 1160 -1999.1 -45.7215 107.824 -126.963 -2319.14 35.0081 34.4838 56.0279 -2595.49 TIMING: 1160 CPU: 4.13545, 0.00327991/step Wall: 4.13545, 0.00327991/step, 0.000765311 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 256.8307 717.9540 1683.2197 28.0278 -246289.3391 24156.2777 59.0491 0.0000 0.0000 -219387.9801 0.0000 -219387.9801 -219387.9801 0.0000 18778.3374 -2304.5729 601161.1795 18778.3374 -2304.5729 LINE MINIMIZER BRACKET: DX 0 0.00223901 DU 0 7.22743 DUDX -55191.2 -55191.2 61590.2 PRESSURE: 1161 18830.7 -55.3292 117.451 -81.2625 18721.2 -9.87593 65.3872 60.4387 18788.4 GPRESSURE: 1161 -2003 -50.1569 96.2558 -126.607 -2334.58 24.8986 25.7247 55.0146 -2546.72 ENERGY: 1161 218.3772 699.0825 1682.3684 26.3783 -246245.8498 24136.1693 59.0800 0.0000 0.0000 -219424.3941 0.0000 -219424.3941 -219424.3941 0.0000 18780.0995 -2294.7635 601161.1795 18780.0995 -2294.7635 LINE MINIMIZER BRACKET: DX 0.00105765 0.00118136 DU -29.1865 36.414 DUDX -55191.2 -30.9022 61590.2 LINE MINIMIZER REDUCING GRADIENT FROM 53380.4 TO 53.3804 PRESSURE: 1162 18847 -66.6389 122.512 -92.2803 18698.2 -17.088 71.1728 51.8307 18856 GPRESSURE: 1162 -2004.58 -67.8031 99.7494 -138.809 -2374.07 6.96244 35.3744 48.9389 -2471.87 ENERGY: 1162 246.8975 714.3651 1683.3409 30.1051 -246327.8919 24166.1927 58.9267 0.0000 0.0000 -219428.0639 0.0000 -219428.0639 -219428.0639 0.0000 18800.3993 -2283.5065 601161.1795 18800.3993 -2283.5065 PRESSURE: 1163 18861 -81.7905 129.093 -107.137 18656.1 -20.7466 78.4812 46.7782 18917.2 GPRESSURE: 1163 -2007.71 -88.6635 103.249 -153.939 -2430.71 -10.5179 46.0742 42.8704 -2412.21 ENERGY: 1163 404.0966 787.2574 1692.0231 47.9790 -246391.8820 24209.6433 58.9088 0.0000 0.0000 -219191.9738 0.0000 -219191.9738 -219191.9738 0.0000 18811.4518 -2283.5459 601161.1795 18811.4518 -2283.5459 LINE MINIMIZER BRACKET: DX 0.00228483 0.00228483 DU -3.6698 236.09 DUDX -53380.4 50370.1 155617 PRESSURE: 1164 18839.4 -60.6614 119.9 -86.4424 18711.7 -14.0609 68.2102 55.5326 18824.1 GPRESSURE: 1164 -2003.59 -58.7801 98.077 -132.491 -2352.65 15.7488 30.5983 51.9463 -2506.36 ENERGY: 1164 217.1838 699.3813 1681.9851 26.7804 -246290.3775 24150.0271 58.9841 0.0000 0.0000 -219456.0356 0.0000 -219456.0356 -219456.0356 0.0000 18791.7321 -2287.5360 601161.1795 18791.7321 -2287.5360 LINE MINIMIZER BRACKET: DX 0.00117772 0.00110711 DU -31.6415 27.9717 DUDX -53380.4 -264.398 50370.1 PRESSURE: 1165 18840.2 -61.2098 120.152 -86.9787 18710.6 -14.4026 68.4975 55.1252 18827.3 GPRESSURE: 1165 -2003.68 -59.6361 98.25 -133.085 -2354.6 14.8795 31.0688 51.655 -2502.75 ENERGY: 1165 218.7988 700.2385 1682.0430 26.9755 -246294.3420 24151.5088 58.9769 0.0000 0.0000 -219455.8006 0.0000 -219455.8006 -219455.8006 0.0000 18792.6975 -2287.0105 601161.1795 18792.6975 -2287.0105 LINE MINIMIZER BRACKET: DX 0.00117772 0.000110711 DU -31.6415 0.235042 DUDX -53380.4 -264.398 4766.91 PRESSURE: 1166 18839.5 -60.7086 119.926 -86.4888 18711.6 -14.0926 68.2404 55.4939 18824.4 GPRESSURE: 1166 -2003.6 -58.8591 98.0944 -132.543 -2352.83 15.6629 30.642 51.9211 -2506 ENERGY: 1166 217.3319 699.4607 1681.9901 26.7986 -246290.7643 24150.1789 58.9834 0.0000 0.0000 -219456.0207 0.0000 -219456.0207 -219456.0207 0.0000 18791.8345 -2287.4767 601161.1795 18791.8345 -2287.4767 LINE MINIMIZER BRACKET: DX 0.00117772 1.10711e-05 DU -31.6415 0.0149078 DUDX -53380.4 -264.398 238.404 PRESSURE: 1167 18839.4 -60.6649 119.904 -86.4474 18711.7 -14.0661 68.2142 55.5273 18824.1 GPRESSURE: 1167 -2003.59 -58.7862 98.0814 -132.496 -2352.67 15.7364 30.6023 51.9447 -2506.31 ENERGY: 1167 217.1985 699.3892 1681.9856 26.7822 -246290.3965 24150.0490 58.9840 0.0000 0.0000 -219456.0080 0.0000 -219456.0080 -219456.0080 0.0000 18791.7488 -2287.5240 601161.1795 18791.7488 -2287.5240 LINE MINIMIZER BRACKET: DX 0.00117772 1.10711e-06 DU -31.6415 0.027614 DUDX -53380.4 -264.398 -214.091 PRESSURE: 1168 18839.4 -60.6611 119.9 -86.4424 18711.7 -14.061 68.2101 55.5324 18824.1 GPRESSURE: 1168 -2003.59 -58.7797 98.0769 -132.491 -2352.65 15.7488 30.5982 51.9461 -2506.36 ENERGY: 1168 217.1838 699.3813 1681.9851 26.7804 -246290.3760 24150.0271 58.9841 0.0000 0.0000 -219456.0341 0.0000 -219456.0341 -219456.0341 0.0000 18791.7322 -2287.5359 601161.1795 18791.7322 -2287.5359 LINE MINIMIZER REDUCING GRADIENT FROM 48620.5 TO 48.6205 PRESSURE: 1169 18850.8 -52.0965 101.076 -77.3661 18751.4 1.45158 49.9109 70.1605 18822.4 GPRESSURE: 1169 -2003.67 -56.3046 70.6115 -119.403 -2319.01 37.6841 9.36828 63.4399 -2518.08 ENERGY: 1169 230.5922 703.7175 1681.5085 28.6909 -246355.4496 24168.4279 58.8515 0.0000 0.0000 -219483.6611 0.0000 -219483.6611 -219483.6611 0.0000 18808.2175 -2280.2530 601161.1795 18808.2175 -2280.2530 PRESSURE: 1170 18861 -45.1713 81.5845 -69.9229 18780.3 22.1606 30.9437 89.9843 18818.4 GPRESSURE: 1170 -2004.83 -55.5281 43.1154 -108.189 -2296.61 62.1708 -12.3567 77.4459 -2533.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 316.5595 738.1231 1683.8612 34.2104 -246409.7201 24194.1337 58.8030 0.0000 0.0000 -219384.0293 0.0000 -219384.0293 -219384.0293 0.0000 18819.9206 -2278.4364 601161.1795 18819.9206 -2278.4364 LINE MINIMIZER BRACKET: DX 0.00188032 0.00188032 DU -27.627 99.6318 DUDX -48620.5 19169.4 86664.7 PRESSURE: 1171 18847.7 -54.362 106.477 -79.7759 18741.3 -3.47307 55.1638 65.486 18823.1 GPRESSURE: 1171 -2003.51 -56.8208 78.4211 -122.934 -2327.38 31.2028 15.453 59.9372 -2514.3 ENERGY: 1171 219.3496 699.4917 1681.3493 27.7500 -246338.1147 24162.5087 58.8805 0.0000 0.0000 -219488.7849 0.0000 -219488.7849 -219488.7849 0.0000 18804.0555 -2281.7318 601161.1795 18804.0555 -2281.7318 LINE MINIMIZER BRACKET: DX 0.0013481 0.000532228 DU -32.7508 5.12378 DUDX -48620.5 -28.3405 19169.4 LINE MINIMIZER REDUCING GRADIENT FROM 60985.4 TO 60.9854 PRESSURE: 1172 18848.5 -56.7657 121.716 -81.276 18699.3 -24.2935 71.2024 43.8848 18798.9 GPRESSURE: 1172 -2007.52 -61.662 97.9246 -130.677 -2383 4.15863 40.2107 43.763 -2541.78 ENERGY: 1172 248.1421 712.8777 1681.6432 29.2826 -246426.3195 24192.3316 58.7807 0.0000 0.0000 -219503.2616 0.0000 -219503.2616 -219503.2616 0.0000 18782.2111 -2310.7648 601161.1795 18782.2111 -2310.7648 PRESSURE: 1173 18849.8 -58.1461 137.609 -81.7549 18640.5 -39.224 87.8952 28.171 18770.5 GPRESSURE: 1173 -2010.64 -66.2991 116.891 -138.268 -2453.46 -21.2048 64.8122 29.1302 -2579.62 ENERGY: 1173 396.6141 776.2047 1686.1422 36.2468 -246493.9086 24235.6666 58.8049 0.0000 0.0000 -219304.2293 0.0000 -219304.2293 -219304.2293 0.0000 18753.5975 -2347.9094 601161.1795 18753.5975 -2347.9094 LINE MINIMIZER BRACKET: DX 0.0019836 0.0019836 DU -14.4767 199.032 DUDX -60985.4 46580 154676 PRESSURE: 1174 18848.1 -55.8767 115.03 -80.7789 18719.6 -16.0589 64.171 52.457 18809.9 GPRESSURE: 1174 -2005.85 -59.5554 89.5157 -127.322 -2356.96 15.7663 29.4813 50.5842 -2528.67 ENERGY: 1174 220.9693 700.9215 1680.9866 27.8584 -246390.6857 24177.8565 58.8086 0.0000 0.0000 -219523.2848 0.0000 -219523.2848 -219523.2848 0.0000 18792.5229 -2297.1590 601161.1795 18792.5229 -2297.1590 LINE MINIMIZER BRACKET: DX 0.00112615 0.000857455 DU -34.4999 20.0232 DUDX -60985.4 -184.405 46580 PRESSURE: 1175 18848.1 -55.9717 115.697 -80.8337 18717.7 -16.922 64.8725 51.5591 18808.8 GPRESSURE: 1175 -2006.02 -59.7597 90.3603 -127.649 -2359.41 14.6177 30.5538 49.9035 -2529.9 ENERGY: 1175 222.6728 701.6855 1681.0156 27.9490 -246394.4101 24179.1921 58.8048 0.0000 0.0000 -219523.0902 0.0000 -219523.0902 -219523.0902 0.0000 18791.5540 -2298.4445 601161.1795 18791.5540 -2298.4445 LINE MINIMIZER BRACKET: DX 0.00112615 8.57455e-05 DU -34.4999 0.19458 DUDX -60985.4 -184.405 4470.92 PRESSURE: 1176 18848.1 -55.8806 115.094 -80.777 18719.4 -16.1416 64.237 52.3715 18809.8 GPRESSURE: 1176 -2005.86 -59.5705 89.5965 -127.349 -2357.21 15.6587 29.5842 50.5224 -2528.79 ENERGY: 1176 221.1296 700.9937 1680.9891 27.8670 -246391.0535 24177.9880 58.8082 0.0000 0.0000 -219523.2780 0.0000 -219523.2780 -219523.2780 0.0000 18792.4284 -2297.2860 601161.1795 18792.4284 -2297.2860 LINE MINIMIZER BRACKET: DX 0.00112615 8.57455e-06 DU -34.4999 0.0068558 DUDX -60985.4 -184.405 280.987 PRESSURE: 1177 18848.1 -55.8717 115.035 -80.7721 18719.5 -16.0579 64.1759 52.4571 18809.9 GPRESSURE: 1177 -2005.85 -59.5538 89.5223 -127.317 -2357 15.7665 29.4866 50.5861 -2528.68 ENERGY: 1177 220.9852 700.9286 1680.9868 27.8593 -246390.7460 24177.8674 58.8086 0.0000 0.0000 -219523.3101 0.0000 -219523.3101 -219523.3101 0.0000 18792.5080 -2297.1784 601161.1795 18792.5080 -2297.1784 LINE MINIMIZER BRACKET: DX 8.57455e-07 7.71709e-06 DU -0.0252445 0.0321003 DUDX -184.405 -137.969 280.987 PRESSURE: 1178 18848.1 -55.8692 115.038 -80.7695 18719.5 -16.0685 64.1793 52.4489 18809.9 GPRESSURE: 1178 -2005.85 -59.5508 89.5286 -127.317 -2357 15.7521 29.4926 50.5784 -2528.68 ENERGY: 1178 220.9996 700.9351 1680.9871 27.8600 -246390.7260 24177.8852 58.8085 0.0000 0.0000 -219523.2504 0.0000 -219523.2504 -219523.2504 0.0000 18792.5127 -2297.1763 601161.1795 18792.5127 -2297.1763 LINE MINIMIZER BRACKET: DX 8.57455e-07 7.71709e-07 DU -0.0252445 0.059624 DUDX -184.405 -137.969 -95.9728 PRESSURE: 1179 18848.1 -55.8717 115.035 -80.7721 18719.5 -16.0579 64.176 52.4571 18809.9 GPRESSURE: 1179 -2005.85 -59.5539 89.5222 -127.317 -2357 15.7665 29.4867 50.5861 -2528.68 ENERGY: 1179 220.9852 700.9286 1680.9868 27.8593 -246390.7460 24177.8674 58.8086 0.0000 0.0000 -219523.3100 0.0000 -219523.3100 -219523.3100 0.0000 18792.5081 -2297.1783 601161.1795 18792.5081 -2297.1783 LINE MINIMIZER REDUCING GRADIENT FROM 60808.7 TO 60.8087 PRESSURE: 1180 18863.4 -46.5283 126.362 -70.4673 18744.8 5.63947 76.2884 73.6828 18835 GPRESSURE: 1180 -1986.73 -48.8864 109.211 -120.301 -2340.68 49.3752 42.5943 66.3821 -2515.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 249.0812 699.7194 1681.9031 29.3537 -246468.6191 24206.8431 58.6725 0.0000 0.0000 -219543.0461 0.0000 -219543.0461 -219543.0461 0.0000 18814.3931 -2281.0614 601161.1795 18814.3931 -2281.0614 PRESSURE: 1181 18877.9 -40.8174 136.831 -63.7948 18759.9 38.3164 87.543 105.884 18854.2 GPRESSURE: 1181 -1971.38 -42.4469 126.493 -117.787 -2327.47 86.042 52.1361 87.2779 -2511.14 ENERGY: 1181 388.3763 741.2359 1686.3594 36.2061 -246526.5387 24249.2342 58.6355 0.0000 0.0000 -219366.4913 0.0000 -219366.4913 -219366.4913 0.0000 18830.6864 -2269.9948 601161.1795 18830.6864 -2269.9948 LINE MINIMIZER BRACKET: DX 0.00194417 0.00194417 DU -19.7361 176.555 DUDX -60808.7 40330.5 140388 PRESSURE: 1182 18857.4 -49.809 121.927 -74.1317 18736 -4.33966 71.5384 63.8912 18825.7 GPRESSURE: 1182 -1993.15 -53.0318 101.324 -122.798 -2349.27 35.6959 37.867 59.1544 -2520.05 ENERGY: 1182 224.0797 695.2282 1681.1369 28.1321 -246439.8361 24193.7421 58.7150 0.0000 0.0000 -219558.8021 0.0000 -219558.8021 -219558.8021 0.0000 18806.3883 -2287.4905 601161.1795 18806.3883 -2287.4905 LINE MINIMIZER BRACKET: DX 0.00116756 0.00077661 DU -35.4921 15.756 DUDX -60808.7 -177.154 40330.5 PRESSURE: 1183 18858 -49.454 122.378 -73.7398 18736.9 -3.42466 72.0226 64.7869 18826.7 GPRESSURE: 1183 -1992.5 -52.5775 102.134 -122.514 -2348.34 37.0249 38.369 59.8462 -2519.54 ENERGY: 1183 225.7597 695.3665 1681.1885 28.2151 -246442.8828 24194.9557 58.7100 0.0000 0.0000 -219558.6871 0.0000 -219558.6871 -219558.6871 0.0000 18807.2244 -2286.7961 601161.1795 18807.2244 -2286.7961 LINE MINIMIZER BRACKET: DX 0.00116756 7.7661e-05 DU -35.4921 0.11495 DUDX -60808.7 -177.154 3863.42 PRESSURE: 1184 18857.5 -49.763 121.978 -74.0833 18736.1 -4.25106 71.5932 63.9801 18825.8 GPRESSURE: 1184 -1993.09 -52.9755 101.416 -122.76 -2349.19 35.828 37.9232 59.2207 -2520 ENERGY: 1184 224.2395 695.2390 1681.1419 28.1401 -246440.1498 24193.8533 58.7145 0.0000 0.0000 -219558.8216 0.0000 -219558.8216 -219558.8216 0.0000 18806.4616 -2287.4307 601161.1795 18806.4616 -2287.4307 LINE MINIMIZER BRACKET: DX 7.7661e-06 6.98949e-05 DU -0.0194731 0.134423 DUDX -177.154 227.069 3863.42 PRESSURE: 1185 18857.5 -49.7715 121.972 -74.0928 18736.1 -4.26131 71.5868 63.9678 18825.8 GPRESSURE: 1185 -1993.1 -52.9849 101.404 -122.767 -2349.2 35.8132 37.9178 59.2105 -2520.02 ENERGY: 1185 224.2234 695.2379 1681.1414 28.1393 -246440.1442 24193.8446 58.7145 0.0000 0.0000 -219558.8431 0.0000 -219558.8431 -219558.8431 0.0000 18806.4510 -2287.4406 601161.1795 18806.4510 -2287.4406 LINE MINIMIZER BRACKET: DX 6.98949e-06 7.7661e-07 DU -0.0409976 0.0215245 DUDX -177.154 186.534 227.069 PRESSURE: 1186 18857.5 -49.7741 121.971 -74.0942 18736.1 -4.26717 71.5852 63.964 18825.8 GPRESSURE: 1186 -1993.1 -52.988 101.399 -122.767 -2349.2 35.8061 37.9155 59.2092 -2520.03 ENERGY: 1186 224.2090 695.2369 1681.1409 28.1385 -246440.1037 24193.8372 58.7146 0.0000 0.0000 -219558.8265 0.0000 -219558.8265 -219558.8265 0.0000 18806.4478 -2287.4421 601161.1795 18806.4478 -2287.4421 LINE MINIMIZER BRACKET: DX 6.98949e-07 7.7661e-07 DU -0.0165806 0.0215245 DUDX 150.242 186.534 227.069 PRESSURE: 1187 18857.5 -49.7713 121.972 -74.0928 18736.1 -4.26146 71.5868 63.9677 18825.8 GPRESSURE: 1187 -1993.1 -52.9848 101.404 -122.767 -2349.2 35.813 37.9178 59.2105 -2520.02 ENERGY: 1187 224.2234 695.2379 1681.1414 28.1393 -246440.1443 24193.8446 58.7145 0.0000 0.0000 -219558.8432 0.0000 -219558.8432 -219558.8432 0.0000 18806.4510 -2287.4406 601161.1795 18806.4510 -2287.4406 LINE MINIMIZER REDUCING GRADIENT FROM 65601.9 TO 65.6019 PRESSURE: 1188 18858.5 -58.3537 112.932 -81.8477 18717.5 -5.03863 63.3552 62.7762 18846.1 GPRESSURE: 1188 -1995.12 -64.3127 81.9109 -132.946 -2378.02 22.4114 27.2461 62.5266 -2502.95 ENERGY: 1188 232.2767 701.6296 1681.4689 27.4045 -246510.3734 24222.0257 58.5186 0.0000 0.0000 -219587.0495 0.0000 -219587.0495 -219587.0495 0.0000 18807.3740 -2292.0313 601161.1795 18807.3740 -2292.0313 PRESSURE: 1189 18858.9 -68.2953 103.731 -90.9624 18689.4 1.05183 54.9641 68.4503 18862.9 GPRESSURE: 1189 -1998.69 -77.4721 61.7025 -144.763 -2415.85 12.1258 15.4442 68.7785 -2494.79 ENERGY: 1189 333.9359 749.8498 1684.4670 30.2365 -246562.2054 24262.1391 58.4390 0.0000 0.0000 -219443.1382 0.0000 -219443.1382 -219443.1382 0.0000 18803.7610 -2303.1086 601161.1795 18803.7610 -2303.1086 LINE MINIMIZER BRACKET: DX 0.00173541 0.00173541 DU -28.2063 143.911 DUDX -65601.9 33327.4 132763 PRESSURE: 1190 18858.3 -55.3038 115.997 -79.0743 18724.8 -5.56279 66.148 62.3915 18839.7 GPRESSURE: 1190 -1994.26 -60.2746 88.5525 -129.295 -2367.21 26.667 30.9617 61.0993 -2507.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 219.1321 694.7352 1681.0587 27.2539 -246488.8342 24211.2831 58.5714 0.0000 0.0000 -219596.7997 0.0000 -219596.7997 -219596.7997 0.0000 18807.5896 -2289.7362 601161.1795 18807.5896 -2289.7362 LINE MINIMIZER BRACKET: DX 0.00115216 0.000583259 DU -37.9566 9.75024 DUDX -65601.9 -149.166 33327.4 PRESSURE: 1191 18858.3 -55.6011 115.695 -79.3438 18724.1 -5.55092 65.8741 62.3885 18840.4 GPRESSURE: 1191 -1994.33 -60.6671 87.8978 -129.651 -2368.25 26.2286 30.6001 61.2245 -2507.21 ENERGY: 1191 219.9669 695.2039 1681.0860 27.2511 -246491.0840 24212.3009 58.5656 0.0000 0.0000 -219596.7097 0.0000 -219596.7097 -219596.7097 0.0000 18807.5959 -2289.9283 601161.1795 18807.5959 -2289.9283 LINE MINIMIZER BRACKET: DX 0.00115216 5.83259e-05 DU -37.9566 0.0900658 DUDX -65601.9 -149.166 3182.86 PRESSURE: 1192 18858.3 -55.331 115.973 -79.0986 18724.7 -5.5665 66.1288 62.3864 18839.8 GPRESSURE: 1192 -1994.25 -60.3097 88.4939 -129.326 -2367.31 26.6201 30.9318 61.1083 -2507.69 ENERGY: 1192 219.2108 694.7799 1681.0612 27.2535 -246489.0402 24211.3949 58.5709 0.0000 0.0000 -219596.7690 0.0000 -219596.7690 -219596.7690 0.0000 18807.5979 -2289.7483 601161.1795 18807.5979 -2289.7483 LINE MINIMIZER BRACKET: DX 0.00115216 5.83259e-06 DU -37.9566 0.0307171 DUDX -65601.9 -149.166 183.992 PRESSURE: 1193 18858.3 -55.3087 116.001 -79.0807 18724.8 -5.55953 66.1519 62.3934 18839.7 GPRESSURE: 1193 -1994.27 -60.2796 88.5524 -129.301 -2367.22 26.6659 30.9652 61.1061 -2507.73 ENERGY: 1193 219.1399 694.7396 1681.0589 27.2539 -246488.8671 24211.2943 58.5714 0.0000 0.0000 -219596.8091 0.0000 -219596.8091 -219596.8091 0.0000 18807.5866 -2289.7416 601161.1795 18807.5866 -2289.7416 LINE MINIMIZER BRACKET: DX 5.83259e-07 5.24933e-06 DU -0.00935554 0.0400726 DUDX -149.166 -115.97 183.992 PRESSURE: 1194 18858.3 -55.317 115.996 -79.0887 18724.8 -5.56491 66.1482 62.3885 18839.7 GPRESSURE: 1194 -1994.25 -60.2891 88.5423 -129.311 -2367.24 26.656 30.9631 61.101 -2507.73 ENERGY: 1194 219.1470 694.7437 1681.0591 27.2539 -246488.8870 24211.3030 58.5713 0.0000 0.0000 -219596.8091 0.0000 -219596.8091 -219596.8091 0.0000 18807.5893 -2289.7413 601161.1795 18807.5893 -2289.7413 LINE MINIMIZER BRACKET: DX 5.83259e-07 5.24933e-07 DU -0.00935554 2.45078e-05 DUDX -149.166 -115.97 -85.9141 PRESSURE: 1195 18858.3 -55.3088 116.001 -79.0807 18724.8 -5.55972 66.1519 62.3932 18839.7 GPRESSURE: 1195 -1994.27 -60.2797 88.5523 -129.301 -2367.22 26.6657 30.9652 61.1058 -2507.73 ENERGY: 1195 219.1399 694.7396 1681.0589 27.2539 -246488.8672 24211.2943 58.5714 0.0000 0.0000 -219596.8091 0.0000 -219596.8091 -219596.8091 0.0000 18807.5867 -2289.7414 601161.1795 18807.5867 -2289.7414 LINE MINIMIZER REDUCING GRADIENT FROM 51080.9 TO 51.0809 PRESSURE: 1196 18860.8 -49.1986 111.336 -72.559 18759.5 -9.1687 62.2302 58.2115 18827.9 GPRESSURE: 1196 -2003.67 -53.0521 73.6636 -118.156 -2331.99 28.9827 21.4963 50.0909 -2535.45 ENERGY: 1196 237.4569 699.0242 1681.4586 27.0995 -246548.9087 24229.6234 58.4449 0.0000 0.0000 -219615.8011 0.0000 -219615.8011 -219615.8011 0.0000 18816.0717 -2290.3704 601161.1795 18816.0717 -2290.3704 PRESSURE: 1197 18861 -45.0209 107.391 -67.9728 18783.7 -6.68739 59.0243 60.121 18811 GPRESSURE: 1197 -2014.58 -48.5853 59.5727 -109.693 -2307.59 35.786 12.49 43.5627 -2570.83 ENERGY: 1197 337.7541 731.0516 1684.9674 31.8501 -246599.0663 24254.2725 58.3878 0.0000 0.0000 -219500.7827 0.0000 -219500.7827 -219500.7827 0.0000 18818.5849 -2297.6698 601161.1795 18818.5849 -2297.6698 LINE MINIMIZER BRACKET: DX 0.00168234 0.00168234 DU -18.9919 115.018 DUDX -51080.9 28478 107952 PRESSURE: 1198 18860.2 -51.1513 112.902 -74.6603 18748.3 -8.5725 63.529 59.013 18832.7 GPRESSURE: 1198 -2000.09 -55.3093 78.8967 -121.844 -2343.35 27.6139 24.8243 53.5436 -2524.57 ENERGY: 1198 221.4516 694.3001 1680.9518 26.5807 -246528.5131 24222.3665 58.4822 0.0000 0.0000 -219624.3802 0.0000 -219624.3802 -219624.3802 0.0000 18813.7438 -2289.3358 601161.1795 18813.7438 -2289.3358 LINE MINIMIZER BRACKET: DX 0.00107996 0.00060238 DU -27.5711 8.57919 DUDX -51080.9 -55.8642 28478 PRESSURE: 1199 18860.3 -50.9404 112.745 -74.4336 18749.5 -8.67089 63.3999 58.8952 18832.3 GPRESSURE: 1199 -2000.42 -55.0652 78.3736 -121.456 -2342.15 27.7202 24.4919 53.1715 -2525.6 ENERGY: 1199 222.5776 694.6111 1680.9837 26.6037 -246530.5970 24223.0590 58.4781 0.0000 0.0000 -219624.2837 0.0000 -219624.2837 -219624.2837 0.0000 18814.0179 -2289.3928 601161.1795 18814.0179 -2289.3928 LINE MINIMIZER BRACKET: DX 0.00107996 6.0238e-05 DU -27.5711 0.0964949 DUDX -51080.9 -55.8642 2793.85 PRESSURE: 1200 18860.2 -51.1346 112.877 -74.6397 18748.4 -8.59456 63.5077 58.9899 18832.7 GPRESSURE: 1200 -2000.49 -56.5234 78.4988 -122.44 -2343.81 27.1623 23.4648 53.2289 -2525.49 TIMING: 1200 CPU: 4.26499, 0.00323844/step Wall: 4.26499, 0.00323844/step, 0.000719654 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 221.5594 694.3296 1680.9548 26.5827 -246528.7105 24222.4345 58.4818 0.0000 0.0000 -219624.3676 0.0000 -219624.3676 -219624.3676 0.0000 18813.7735 -2289.9300 601161.1795 18813.7735 -2289.9300 LINE MINIMIZER BRACKET: DX 0.00107996 6.0238e-06 DU -27.5711 0.0126576 DUDX -51080.9 -55.8642 229.055 PRESSURE: 1201 18860.2 -51.151 112.899 -74.6575 18748.3 -8.57805 63.5271 59.0069 18832.7 GPRESSURE: 1201 -2000.46 -56.5421 78.5512 -122.469 -2343.91 27.1625 23.5048 53.2665 -2525.4 ENERGY: 1201 221.4623 694.3031 1680.9521 26.5809 -246528.5252 24222.3756 58.4822 0.0000 0.0000 -219624.3691 0.0000 -219624.3691 -219624.3691 0.0000 18813.7497 -2289.9254 601161.1795 18813.7497 -2289.9254 LINE MINIMIZER BRACKET: DX 0.00107996 6.0238e-07 DU -27.5711 0.0110978 DUDX -51080.9 -55.8642 -27.4033 PRESSURE: 1202 18860.2 -51.1522 112.901 -74.6601 18748.3 -8.57254 63.5296 59.0127 18832.7 GPRESSURE: 1202 -2000.46 -56.5408 78.557 -122.475 -2343.93 27.1643 23.511 53.2756 -2525.4 ENERGY: 1202 221.4516 694.3001 1680.9518 26.5807 -246528.5178 24222.3662 58.4822 0.0000 0.0000 -219624.3852 0.0000 -219624.3852 -219624.3852 0.0000 18813.7436 -2289.9281 601161.1795 18813.7436 -2289.9281 LINE MINIMIZER REDUCING GRADIENT FROM 55401.4 TO 55.4014 PRESSURE: 1203 18876.7 -64.2315 118.412 -87.467 18731.4 -10.1149 70.1902 56.3651 18884 GPRESSURE: 1203 -2001.06 -66.4299 81.8763 -137.655 -2379.78 22.7372 30.6376 50.2844 -2475.84 ENERGY: 1203 241.1042 704.8819 1682.6656 27.9945 -246605.0258 24241.4936 58.3710 0.0000 0.0000 -219648.5150 0.0000 -219648.5150 -219648.5150 0.0000 18830.6941 -2285.5589 601161.1795 18830.6941 -2285.5589 PRESSURE: 1204 18892 -77.9282 124.284 -100.89 18701.6 -6.20186 77.2137 59.1711 18932.4 GPRESSURE: 1204 -2001.59 -78.9148 85.0168 -155.638 -2428.31 20.1705 37.4759 49.4011 -2433.08 ENERGY: 1204 352.0327 755.1624 1688.4696 35.3699 -246665.3468 24270.6250 58.3648 0.0000 0.0000 -219505.3224 0.0000 -219505.3224 -219505.3224 0.0000 18841.9617 -2287.6600 601161.1795 18841.9617 -2287.6600 LINE MINIMIZER BRACKET: DX 0.00194141 0.00194141 DU -24.1298 143.193 DUDX -55401.4 30538.1 116332 PRESSURE: 1205 18871 -59.4828 116.428 -82.8161 18739 -10.2138 67.7962 56.6604 18866.1 GPRESSURE: 1205 -2000.79 -62.5832 80.7041 -131.908 -2365.45 24.135 28.1188 51.125 -2492.65 ENERGY: 1205 223.5130 696.6081 1681.5783 26.8028 -246579.6576 24233.6044 58.3985 0.0000 0.0000 -219659.1525 0.0000 -219659.1525 -219659.1525 0.0000 18825.3555 -2286.2956 601161.1795 18825.3555 -2286.2956 LINE MINIMIZER BRACKET: DX 0.0012515 0.000689909 DU -34.7673 10.6375 DUDX -55401.4 -109.565 30538.1 PRESSURE: 1206 18871.6 -59.9607 116.625 -83.2828 18738.3 -10.2413 68.0347 56.5933 18867.9 GPRESSURE: 1206 -2000.8 -62.9621 80.8253 -132.471 -2366.79 23.9839 28.3724 51.0282 -2490.92 ENERGY: 1206 224.7466 697.2039 1681.6621 26.8867 -246582.2532 24234.3458 58.3952 0.0000 0.0000 -219659.0130 0.0000 -219659.0130 -219659.0130 0.0000 18825.9327 -2286.1715 601161.1795 18825.9327 -2286.1715 LINE MINIMIZER BRACKET: DX 0.0012515 6.89909e-05 DU -34.7673 0.13952 DUDX -55401.4 -109.565 2946.03 PRESSURE: 1207 18871 -59.5397 116.449 -82.8704 18738.9 -10.2214 67.823 56.6478 18866.3 GPRESSURE: 1207 -2000.78 -62.6321 80.7196 -131.974 -2365.59 24.1155 28.1486 51.1078 -2492.47 ENERGY: 1207 223.6311 696.6654 1681.5864 26.8109 -246579.8919 24233.6802 58.3982 0.0000 0.0000 -219659.1197 0.0000 -219659.1197 -219659.1197 0.0000 18825.4201 -2286.2763 601161.1795 18825.4201 -2286.2763 LINE MINIMIZER BRACKET: DX 0.0012515 6.89909e-06 DU -34.7673 0.0328436 DUDX -55401.4 -109.565 196.372 PRESSURE: 1208 18871 -59.4871 116.442 -82.8189 18739 -10.214 67.811 56.6586 18866.1 GPRESSURE: 1208 -2000.78 -62.5886 80.7197 -131.911 -2365.47 24.1349 28.136 51.1224 -2492.63 ENERGY: 1208 223.5247 696.6138 1681.5791 26.8036 -246579.6797 24233.6129 58.3985 0.0000 0.0000 -219659.1471 0.0000 -219659.1471 -219659.1471 0.0000 18825.3608 -2286.2952 601161.1795 18825.3608 -2286.2952 LINE MINIMIZER BRACKET: DX 0.0012515 6.89909e-07 DU -34.7673 0.00538711 DUDX -55401.4 -109.565 -78.9579 PRESSURE: 1209 18871 -59.4828 116.428 -82.8162 18739 -10.2137 67.7963 56.6606 18866.1 GPRESSURE: 1209 -2000.79 -62.5833 80.7039 -131.908 -2365.45 24.1352 28.1189 51.1252 -2492.65 ENERGY: 1209 223.5129 696.6080 1681.5783 26.8028 -246579.6572 24233.6044 58.3985 0.0000 0.0000 -219659.1521 0.0000 -219659.1521 -219659.1521 0.0000 18825.3555 -2286.2956 601161.1795 18825.3555 -2286.2956 LINE MINIMIZER REDUCING GRADIENT FROM 60341.7 TO 60.3417 PRESSURE: 1210 18879.5 -48.7917 124.892 -71.8615 18771.6 -1.18503 77.4348 64.5104 18856.4 GPRESSURE: 1210 -2000.13 -48.958 91.0924 -117.806 -2339.6 29.5961 34.436 51.4272 -2520.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 232.0421 705.9443 1683.8235 28.2277 -246645.5252 24253.2148 58.2670 0.0000 0.0000 -219684.0058 0.0000 -219684.0058 -219684.0058 0.0000 18835.8277 -2286.8544 601161.1795 18835.8277 -2286.8544 PRESSURE: 1211 18884.7 -39.0451 131.224 -61.8519 18791.5 11.6327 84.9407 76.1481 18847 GPRESSURE: 1211 -2002.84 -37.1923 99.0125 -105.595 -2327.24 34.9834 38.0725 52.384 -2550.74 ENERGY: 1211 326.3848 755.3421 1689.2204 34.7377 -246695.2519 24282.3938 58.2474 0.0000 0.0000 -219548.9258 0.0000 -219548.9258 -219548.9258 0.0000 18841.0672 -2293.6062 601161.1795 18841.0672 -2293.6062 LINE MINIMIZER BRACKET: DX 0.00172647 0.00172647 DU -24.8536 135.08 DUDX -60341.7 31465.3 123909 PRESSURE: 1212 18876.9 -52.3528 122.221 -75.5116 18761.9 -4.70898 74.3614 61.389 18859.8 GPRESSURE: 1212 -1999.96 -53.4399 87.7936 -122.456 -2346.94 27.7398 32.574 51.2859 -2510.88 ENERGY: 1212 219.4075 698.1997 1682.7000 27.2246 -246624.7153 24245.4660 58.2995 0.0000 0.0000 -219693.4180 0.0000 -219693.4180 -219693.4180 0.0000 18832.8499 -2285.9242 601161.1795 18832.8499 -2285.9242 LINE MINIMIZER BRACKET: DX 0.0011342 0.000592268 DU -34.2658 9.41217 DUDX -60341.7 -161.078 31465.3 PRESSURE: 1213 18877.2 -51.9946 122.514 -75.1445 18762.9 -4.38308 74.6933 61.6739 18859.4 GPRESSURE: 1213 -1999.96 -52.9865 88.157 -121.987 -2346.15 27.9181 32.7874 51.2951 -2511.87 ENERGY: 1213 220.2142 698.7578 1682.7955 27.2992 -246626.9421 24246.1892 58.2957 0.0000 0.0000 -219693.3904 0.0000 -219693.3904 -219693.3904 0.0000 18833.1640 -2285.9935 601161.1795 18833.1640 -2285.9935 LINE MINIMIZER BRACKET: DX 0.0011342 5.92268e-05 DU -34.2658 0.0275381 DUDX -60341.7 -161.078 2992.83 PRESSURE: 1214 18877 -52.2987 122.272 -75.4563 18762 -4.66331 74.4167 61.4294 18859.7 GPRESSURE: 1214 -1999.94 -53.3733 87.8541 -122.387 -2346.84 27.7689 32.6152 51.2927 -2511 ENERGY: 1214 219.5056 698.2689 1682.7121 27.2339 -246624.9869 24245.5622 58.2990 0.0000 0.0000 -219693.4052 0.0000 -219693.4052 -219693.4052 0.0000 18832.8964 -2285.9265 601161.1795 18832.8964 -2285.9265 LINE MINIMIZER BRACKET: DX 0.0011342 7.61945e-06 DU -34.2658 0.0127545 DUDX -60341.7 -161.078 244.773 PRESSURE: 1215 18876.9 -52.3481 122.226 -75.5068 18761.9 -4.699 74.3664 61.3982 18859.8 GPRESSURE: 1215 -1999.96 -53.4347 87.7993 -122.448 -2346.95 27.7493 32.5767 51.2943 -2510.89 ENERGY: 1215 219.4172 698.2066 1682.7012 27.2255 -246624.8005 24245.4731 58.2994 0.0000 0.0000 -219693.4774 0.0000 -219693.4774 -219693.4774 0.0000 18832.8430 -2285.9352 601161.1795 18832.8430 -2285.9352 LINE MINIMIZER BRACKET: DX 7.61945e-07 6.85751e-06 DU -0.0594309 0.0721854 DUDX -161.078 -120.589 244.773 PRESSURE: 1216 18876.9 -52.3474 122.229 -75.5055 18761.9 -4.69933 74.3709 61.3976 18859.8 GPRESSURE: 1216 -1999.96 -53.4345 87.8048 -122.448 -2346.93 27.7462 32.5775 51.2915 -2510.89 ENERGY: 1216 219.4260 698.2128 1682.7023 27.2264 -246624.7788 24245.4843 58.2994 0.0000 0.0000 -219693.4276 0.0000 -219693.4276 -219693.4276 0.0000 18832.8555 -2285.9267 601161.1795 18832.8555 -2285.9267 LINE MINIMIZER BRACKET: DX 7.61945e-07 6.85751e-07 DU -0.0594309 0.0497992 DUDX -161.078 -120.589 -84.0143 PRESSURE: 1217 18876.9 -52.3478 122.226 -75.5067 18761.9 -4.69887 74.3665 61.3983 18859.8 GPRESSURE: 1217 -1999.96 -53.4344 87.7994 -122.448 -2346.95 27.7494 32.5767 51.2943 -2510.89 ENERGY: 1217 219.4172 698.2066 1682.7012 27.2255 -246624.8005 24245.4731 58.2994 0.0000 0.0000 -219693.4773 0.0000 -219693.4773 -219693.4773 0.0000 18832.8430 -2285.9353 601161.1795 18832.8430 -2285.9353 LINE MINIMIZER REDUCING GRADIENT FROM 51113.9 TO 51.1139 PRESSURE: 1218 18877.6 -50.5928 122.828 -73.211 18744.1 -12.7942 75.969 52.421 18925.8 GPRESSURE: 1218 -2008.81 -47.8457 83.582 -116.341 -2372.72 17.3992 36.9751 48.1656 -2435.99 ENERGY: 1218 231.0890 706.2801 1682.3795 28.1582 -246686.7429 24259.3049 58.1662 0.0000 0.0000 -219721.3649 0.0000 -219721.3649 -219721.3649 0.0000 18849.1769 -2272.5051 601161.1795 18849.1769 -2272.5051 PRESSURE: 1219 18876.6 -49.615 123.119 -71.689 18716.1 -15.2001 77.2626 49.132 18989.4 GPRESSURE: 1219 -2019.26 -43.2912 79.2628 -110.942 -2407.86 9.35238 41.3969 47.6842 -2367.85 ENERGY: 1219 326.7760 743.0213 1685.1180 33.6350 -246732.2124 24282.1214 58.1164 0.0000 0.0000 -219603.4244 0.0000 -219603.4244 -219603.4244 0.0000 18860.6989 -2264.9920 601161.1795 18860.6989 -2264.9920 LINE MINIMIZER BRACKET: DX 0.0019748 0.0019748 DU -27.8876 117.941 DUDX -51113.9 22829.6 96395.9 PRESSURE: 1220 18877.6 -51.0342 122.689 -73.8182 18750.7 -10.913 75.5217 54.5752 18905.7 GPRESSURE: 1220 -2007.82 -50.7246 83.6495 -117.375 -2363.94 13.5724 30.9464 46.56 -2457.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 218.4426 700.7289 1682.1344 27.3544 -246669.3203 24254.1281 58.1985 0.0000 0.0000 -219728.3334 0.0000 -219728.3334 -219728.3334 0.0000 18844.6789 -2276.3715 601161.1795 18844.6789 -2276.3715 LINE MINIMIZER BRACKET: DX 0.00136476 0.000610046 DU -34.8561 6.96849 DUDX -51113.9 -67.8042 22829.6 PRESSURE: 1221 18877.7 -50.9885 122.701 -73.7577 18750 -11.13 75.5638 54.3321 18907.8 GPRESSURE: 1221 -2008.11 -50.5598 83.5099 -117.199 -2364.81 13.2652 31.0734 46.476 -2455.08 ENERGY: 1221 219.3428 701.1574 1682.1453 27.4141 -246671.1277 24254.6076 58.1949 0.0000 0.0000 -219728.2656 0.0000 -219728.2656 -219728.2656 0.0000 18845.1505 -2275.9985 601161.1795 18845.1505 -2275.9985 LINE MINIMIZER BRACKET: DX 0.00136476 6.10046e-05 DU -34.8561 0.0677529 DUDX -51113.9 -67.8042 2216.95 PRESSURE: 1222 18877.6 -51.0342 122.686 -73.8176 18750.6 -10.9415 75.5214 54.5443 18905.9 GPRESSURE: 1222 -2007.85 -50.7115 83.6309 -117.365 -2364.02 13.5361 30.953 46.5448 -2457.12 ENERGY: 1222 218.5290 700.7706 1682.1353 27.3601 -246669.4853 24254.1801 58.1981 0.0000 0.0000 -219728.3120 0.0000 -219728.3120 -219728.3120 0.0000 18844.7317 -2276.3297 601161.1795 18844.7317 -2276.3297 LINE MINIMIZER BRACKET: DX 0.00136476 6.10046e-06 DU -34.8561 0.0213592 DUDX -51113.9 -67.8042 160.793 PRESSURE: 1223 18877.6 -51.0338 122.691 -73.8177 18750.7 -10.9191 75.5233 54.5694 18905.8 GPRESSURE: 1223 -2007.82 -50.7227 83.6493 -117.373 -2363.94 13.5663 30.9497 46.556 -2457.34 ENERGY: 1223 218.4512 700.7331 1682.1345 27.3549 -246669.3301 24254.1320 58.1984 0.0000 0.0000 -219728.3259 0.0000 -219728.3259 -219728.3259 0.0000 18844.6846 -2276.3662 601161.1795 18844.6846 -2276.3662 LINE MINIMIZER BRACKET: DX 0.00136476 6.10046e-07 DU -34.8561 0.00745111 DUDX -51113.9 -67.8042 -44.9856 PRESSURE: 1224 18877.6 -51.0341 122.689 -73.8182 18750.7 -10.913 75.5217 54.5753 18905.7 GPRESSURE: 1224 -2007.82 -50.7245 83.6495 -117.375 -2363.94 13.5723 30.9463 46.5601 -2457.36 ENERGY: 1224 218.4426 700.7289 1682.1344 27.3544 -246669.3225 24254.1281 58.1985 0.0000 0.0000 -219728.3356 0.0000 -219728.3356 -219728.3356 0.0000 18844.6789 -2276.3715 601161.1795 18844.6789 -2276.3715 LINE MINIMIZER REDUCING GRADIENT FROM 69470.5 TO 69.4705 PRESSURE: 1225 18888.7 -47.1101 112.441 -69.2116 18775.3 -12.8358 66.3991 52.0564 18855.3 GPRESSURE: 1225 -2001.26 -48.3271 64.9555 -112.16 -2340.04 16.6618 19.5763 39.3175 -2524.05 ENERGY: 1225 227.0653 701.7881 1681.9231 27.8017 -246732.7527 24272.2602 58.1269 0.0000 0.0000 -219763.7875 0.0000 -219763.7875 -219763.7875 0.0000 18839.7371 -2288.4502 601161.1795 18839.7371 -2288.4502 PRESSURE: 1226 18900.4 -42.9227 102.36 -64.3425 18795.2 -9.26652 57.4459 55.0292 18799.2 GPRESSURE: 1226 -1993.42 -46.5083 46.73 -107.262 -2319.33 22.7802 8.44096 35.1746 -2598.14 ENERGY: 1226 301.9817 731.6934 1684.2239 31.8376 -246779.6317 24299.5051 58.1257 0.0000 0.0000 -219672.2643 0.0000 -219672.2643 -219672.2643 0.0000 18831.5886 -2303.6285 601161.1795 18831.5886 -2303.6285 LINE MINIMIZER BRACKET: DX 0.00142307 0.00142307 DU -35.4518 91.5231 DUDX -69470.5 19704.7 108928 PRESSURE: 1227 18886.2 -47.997 114.681 -70.2499 18770.3 -12.8909 68.3908 52.1321 18866.9 GPRESSURE: 1227 -2002.78 -48.7988 69.0462 -113.295 -2345.06 15.6958 22.0666 40.6679 -2508.63 ENERGY: 1227 219.3872 699.1029 1681.7476 27.3727 -246720.1908 24267.5026 58.1366 0.0000 0.0000 -219766.9411 0.0000 -219766.9411 -219766.9411 0.0000 18841.1236 -2285.4915 601161.1795 18841.1236 -2285.4915 LINE MINIMIZER BRACKET: DX 0.00110882 0.000314243 DU -38.6055 3.15366 DUDX -69470.5 -54.1651 19704.7 LINE MINIMIZER REDUCING GRADIENT FROM 63274.7 TO 63.2747 PRESSURE: 1228 18890.4 -60.8231 124.458 -82.2603 18746.8 -31.8587 79.3835 32.6709 18899 GPRESSURE: 1228 -2000.35 -68.5645 81.1862 -137.418 -2375.51 -10.1403 34.2317 17.3471 -2482.66 ENERGY: 1228 234.5504 698.2980 1681.4142 27.8378 -246776.9609 24284.4110 58.0736 0.0000 0.0000 -219792.3758 0.0000 -219792.3758 -219792.3758 0.0000 18845.4010 -2286.1752 601161.1795 18845.4010 -2286.1752 PRESSURE: 1229 18891.7 -73.0708 136.186 -93.6926 18716.7 -45.8822 92.3265 18.151 18926 GPRESSURE: 1229 -2000.1 -88.8797 94.723 -162.265 -2412.8 -32.1725 47.3478 -1.71442 -2464.38 ENERGY: 1229 328.0750 730.1277 1684.7092 33.9541 -246817.8312 24310.1113 58.1093 0.0000 0.0000 -219672.7447 0.0000 -219672.7447 -219672.7447 0.0000 18844.8042 -2292.4279 601161.1795 18844.8042 -2292.4279 LINE MINIMIZER BRACKET: DX 0.00153767 0.00153767 DU -25.4347 119.631 DUDX -63274.7 30426.3 125593 PRESSURE: 1230 18889.4 -56.7392 121.081 -78.441 18755.1 -26.2409 75.6124 38.448 18889.2 GPRESSURE: 1230 -2000.91 -62.1006 77.0858 -129.52 -2364.88 -2.15943 30.1919 24.4539 -2490.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 221.0933 694.9855 1681.1224 27.0709 -246760.3157 24278.0241 58.0832 0.0000 0.0000 -219799.9363 0.0000 -219799.9363 -219799.9363 0.0000 18844.5702 -2285.3310 601161.1795 18844.5702 -2285.3310 LINE MINIMIZER BRACKET: DX 0.0010396 0.000498064 DU -32.9952 7.56055 DUDX -63274.7 -133.548 30426.3 PRESSURE: 1231 18889.5 -57.1504 121.405 -78.8261 18754.3 -26.8237 75.9772 37.8486 18890.2 GPRESSURE: 1231 -2000.84 -62.7438 77.484 -130.305 -2365.9 -2.96924 30.5907 23.729 -2489.39 ENERGY: 1231 222.0690 695.1617 1681.1342 27.1205 -246762.0074 24278.6273 58.0818 0.0000 0.0000 -219799.8129 0.0000 -219799.8129 -219799.8129 0.0000 18844.6871 -2285.3778 601161.1795 18844.6871 -2285.3778 LINE MINIMIZER BRACKET: DX 0.0010396 4.98064e-05 DU -32.9952 0.123428 DUDX -63274.7 -133.548 2911.13 PRESSURE: 1232 18889.4 -56.7853 121.102 -78.4848 18755 -26.2984 75.6371 38.3887 18889.3 GPRESSURE: 1232 -2000.88 -62.1677 77.1162 -129.604 -2364.98 -2.23852 30.2168 24.3832 -2490.11 ENERGY: 1232 221.1872 695.0015 1681.1234 27.0756 -246760.4486 24278.0886 58.0830 0.0000 0.0000 -219799.8892 0.0000 -219799.8892 -219799.8892 0.0000 18844.5920 -2285.3250 601161.1795 18844.5920 -2285.3250 LINE MINIMIZER BRACKET: DX 0.0010396 4.98064e-06 DU -32.9952 0.0470799 DUDX -63274.7 -133.548 170.711 PRESSURE: 1233 18889.4 -56.7419 121.084 -78.4443 18755.1 -26.2502 75.6153 38.4404 18889.2 GPRESSURE: 1233 -2000.9 -62.1051 77.0932 -129.526 -2364.9 -2.17078 30.1967 24.4463 -2490.19 ENERGY: 1233 221.1026 694.9871 1681.1225 27.0714 -246760.3193 24278.0264 58.0832 0.0000 0.0000 -219799.9261 0.0000 -219799.9261 -219799.9261 0.0000 18844.5710 -2285.3309 601161.1795 18844.5710 -2285.3309 LINE MINIMIZER BRACKET: DX 0.0010396 4.98064e-07 DU -32.9952 0.0102191 DUDX -63274.7 -133.548 -103.033 PRESSURE: 1234 18889.4 -56.739 121.081 -78.4411 18755.1 -26.241 75.6123 38.4483 18889.2 GPRESSURE: 1234 -2000.91 -62.1005 77.0859 -129.52 -2364.88 -2.15965 30.1918 24.4543 -2490.2 ENERGY: 1234 221.0933 694.9855 1681.1224 27.0709 -246760.3153 24278.0241 58.0832 0.0000 0.0000 -219799.9360 0.0000 -219799.9360 -219799.9360 0.0000 18844.5704 -2285.3308 601161.1795 18844.5704 -2285.3308 LINE MINIMIZER REDUCING GRADIENT FROM 47588.4 TO 47.5884 PRESSURE: 1235 18887.6 -42.1339 115.716 -62.892 18784.7 -18.9974 71.2968 44.9761 18916.7 GPRESSURE: 1235 -2009.82 -51.5423 77.7072 -110.167 -2329.16 11.2163 24.1072 29.4474 -2464.94 ENERGY: 1235 230.5153 698.4508 1680.8736 28.1969 -246811.0357 24289.5358 57.9460 0.0000 0.0000 -219825.5173 0.0000 -219825.5173 -219825.5173 0.0000 18863.0057 -2267.9751 601161.1795 18863.0057 -2267.9751 PRESSURE: 1236 18882.6 -30.1531 111.011 -49.9691 18805.8 -6.54659 67.6426 56.7096 18942.3 GPRESSURE: 1236 -2021.54 -44.095 80.7812 -93.8939 -2303.32 26.6048 20.2999 36.7108 -2443.33 ENERGY: 1236 315.9724 735.5449 1683.8652 34.9553 -246846.4731 24309.5893 57.8964 0.0000 0.0000 -219708.6496 0.0000 -219708.6496 -219708.6496 0.0000 18876.8655 -2256.0632 601161.1795 18876.8655 -2256.0632 LINE MINIMIZER BRACKET: DX 0.0020243 0.0020243 DU -25.5812 116.868 DUDX -47588.4 22436.1 92779 PRESSURE: 1237 18888.5 -46.5341 117.366 -67.5944 18776.2 -21.8529 72.6109 42.3498 18908.2 GPRESSURE: 1237 -2006.63 -54.5616 77.229 -116.019 -2339.5 6.70531 25.8032 27.6279 -2472.53 ENERGY: 1237 219.2368 693.5969 1680.6148 27.2531 -246796.4132 24284.9809 57.9804 0.0000 0.0000 -219832.7503 0.0000 -219832.7503 -219832.7503 0.0000 18857.6477 -2272.8854 601161.1795 18857.6477 -2272.8854 LINE MINIMIZER BRACKET: DX 0.00137684 0.000647467 DU -32.8143 7.23304 DUDX -47588.4 -77.2531 22436.1 PRESSURE: 1238 18888.4 -46.0754 117.201 -67.1062 18777.1 -21.5898 72.4806 42.5897 18909 GPRESSURE: 1238 -2006.95 -54.2367 77.2648 -115.41 -2338.44 7.14559 25.6273 27.8019 -2471.74 ENERGY: 1238 220.0132 693.9217 1680.6258 27.3217 -246797.9914 24285.3922 57.9765 0.0000 0.0000 -219832.7403 0.0000 -219832.7403 -219832.7403 0.0000 18858.1955 -2272.3780 601161.1795 18858.1955 -2272.3780 LINE MINIMIZER BRACKET: DX 0.00137684 6.47467e-05 DU -32.8143 0.00997652 DUDX -47588.4 -77.2531 2166.02 PRESSURE: 1239 18888.5 -46.4537 117.346 -67.5101 18776.4 -21.811 72.5975 42.388 18908.3 GPRESSURE: 1239 -2006.69 -54.5033 77.2421 -115.912 -2339.32 6.7791 25.7831 27.6522 -2472.4 ENERGY: 1239 219.3611 693.6487 1680.6164 27.2641 -246796.7037 24285.0509 57.9797 0.0000 0.0000 -219832.7827 0.0000 -219832.7827 -219832.7827 0.0000 18857.7357 -2272.8039 601161.1795 18857.7357 -2272.8039 LINE MINIMIZER BRACKET: DX 1.08108e-05 5.3936e-05 DU -0.0324505 0.042427 DUDX -77.2531 297.238 2166.02 PRESSURE: 1240 18888.5 -46.4673 117.347 -67.5229 18776.4 -21.8144 72.5982 42.3848 18908.3 GPRESSURE: 1240 -2013.43 -55.9962 75.4083 -117.484 -2339.58 2.83851 26.2624 24.9136 -2469.38 TIMING: 1240 CPU: 4.39733, 0.0033086/step Wall: 4.39733, 0.0033086/step, 0.000698482 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 219.3485 693.6435 1680.6162 27.2630 -246796.6750 24285.0468 57.9798 0.0000 0.0000 -219832.7771 0.0000 -219832.7771 -219832.7771 0.0000 18857.7286 -2274.1307 601161.1795 18857.7286 -2274.1307 LINE MINIMIZER BRACKET: DX 1.08108e-06 5.3936e-05 DU -0.00563531 0.042427 DUDX 259.645 297.238 2166.02 PRESSURE: 1241 18888.5 -46.4544 117.345 -67.5102 18776.4 -21.8108 72.5976 42.3876 18908.3 GPRESSURE: 1241 -2013.43 -55.9856 75.4102 -117.468 -2339.57 2.84676 26.2605 24.9165 -2469.37 ENERGY: 1241 219.3611 693.6487 1680.6164 27.2641 -246796.6990 24285.0511 57.9797 0.0000 0.0000 -219832.7779 0.0000 -219832.7779 -219832.7779 0.0000 18857.7350 -2274.1248 601161.1795 18857.7350 -2274.1248 LINE MINIMIZER REDUCING GRADIENT FROM 61902.5 TO 61.9025 PRESSURE: 1242 18882.2 -48.6816 124.409 -68.9062 18739.5 -15.3693 80.6711 47.752 18870.4 GPRESSURE: 1242 -2027.47 -62.3391 84.3451 -115.276 -2386.8 2.15246 40.8089 45.9938 -2505.37 ENERGY: 1242 233.1244 705.5384 1681.7194 29.7570 -246852.9436 24298.0297 57.8844 0.0000 0.0000 -219846.8903 0.0000 -219846.8903 -219846.8903 0.0000 18830.6626 -2306.5471 601161.1795 18830.6626 -2306.5471 PRESSURE: 1243 18875.3 -52.4062 132.573 -71.798 18691.3 -4.42109 89.8484 57.622 18826.8 GPRESSURE: 1243 -2042.14 -70.0511 94.3572 -114.372 -2445.2 1.23751 55.9154 66.7523 -2550.87 ENERGY: 1243 341.3259 753.5949 1685.4957 36.9884 -246894.1207 24320.1282 57.8719 0.0000 0.0000 -219698.7157 0.0000 -219698.7157 -219698.7157 0.0000 18797.7689 -2346.0723 601161.1795 18797.7689 -2346.0723 LINE MINIMIZER BRACKET: DX 0.00153416 0.00153416 DU -14.1125 148.175 DUDX -61902.5 43618 149376 PRESSURE: 1244 18884.9 -47.5914 121.348 -68.1579 18756.1 -18.5591 77.1915 45.0089 18886.7 GPRESSURE: 1244 -2021.52 -59.514 80.5313 -115.988 -2365.79 2.50501 34.6998 37.3095 -2489.43 ENERGY: 1244 216.0279 696.1733 1680.9282 28.1219 -246831.4826 24291.6292 57.9137 0.0000 0.0000 -219860.6885 0.0000 -219860.6885 -219860.6885 0.0000 18842.5880 -2292.2483 601161.1795 18842.5880 -2292.2483 LINE MINIMIZER BRACKET: DX 0.000900679 0.000633483 DU -27.9106 13.7981 DUDX -61902.5 -126.709 43618 PRESSURE: 1245 18884.6 -47.6845 121.65 -68.2186 18754.5 -18.2583 77.5369 45.2626 18885.2 GPRESSURE: 1245 -2022.12 -59.7789 80.9091 -115.899 -2367.81 2.49057 35.3125 38.1925 -2490.94 ENERGY: 1245 217.0116 696.8241 1680.9857 28.2471 -246833.7493 24292.1965 57.9101 0.0000 0.0000 -219860.5743 0.0000 -219860.5743 -219860.5743 0.0000 18841.4392 -2293.6237 601161.1795 18841.4392 -2293.6237 LINE MINIMIZER BRACKET: DX 0.000900679 6.33483e-05 DU -27.9106 0.114159 DUDX -61902.5 -126.709 4234.62 PRESSURE: 1246 18884.9 -47.6023 121.377 -68.1677 18756 -18.5204 77.2255 45.0425 18886.6 GPRESSURE: 1246 -2021.58 -59.5408 80.5692 -115.983 -2365.99 2.51082 34.761 37.4037 -2489.57 ENERGY: 1246 216.1191 696.2356 1680.9337 28.1340 -246831.6849 24291.6809 57.9133 0.0000 0.0000 -219860.6683 0.0000 -219860.6683 -219860.6683 0.0000 18842.4777 -2292.3805 601161.1795 18842.4777 -2292.3805 LINE MINIMIZER BRACKET: DX 0.000900679 6.33483e-06 DU -27.9106 0.0201978 DUDX -61902.5 -126.709 309.613 PRESSURE: 1247 18884.9 -47.59 121.353 -68.1562 18756.1 -18.5531 77.1971 45.0127 18886.7 GPRESSURE: 1247 -2021.53 -59.5147 80.5345 -115.982 -2365.82 2.50715 34.7082 37.3196 -2489.43 ENERGY: 1247 216.0370 696.1795 1680.9287 28.1231 -246831.5109 24291.6342 57.9137 0.0000 0.0000 -219860.6948 0.0000 -219860.6948 -219860.6948 0.0000 18842.5763 -2292.2613 601161.1795 18842.5763 -2292.2613 LINE MINIMIZER BRACKET: DX 6.33483e-07 5.70134e-06 DU -0.00635351 0.0265513 DUDX -126.709 -82.9527 309.613 PRESSURE: 1248 18884.9 -47.589 121.354 -68.1551 18756.1 -18.5558 77.1989 45.0118 18886.7 GPRESSURE: 1248 -2021.54 -59.5156 80.5364 -115.979 -2365.84 2.49983 34.7138 37.3234 -2489.45 ENERGY: 1248 216.0451 696.1851 1680.9292 28.1242 -246831.5435 24291.6308 57.9136 0.0000 0.0000 -219860.7155 0.0000 -219860.7155 -219860.7155 0.0000 18842.5599 -2292.2792 601161.1795 18842.5599 -2292.2792 LINE MINIMIZER BRACKET: DX 5.70134e-07 5.13121e-06 DU -0.0206764 0.0472278 DUDX -82.9527 -43.6573 309.613 LINE MINIMIZER REDUCING GRADIENT FROM 46079.9 TO 46.0799 PRESSURE: 1249 18902.2 -37.8028 126.781 -57.6977 18764.1 -14.7987 83.652 47.2393 18900.5 GPRESSURE: 1249 -2006.26 -55.2472 83.9227 -109.588 -2367.75 6.62735 38.2265 36.4921 -2494.71 ENERGY: 1249 235.9276 701.3120 1681.1245 27.6169 -246894.0393 24299.0546 57.8681 0.0000 0.0000 -219891.1355 0.0000 -219891.1355 -219891.1355 0.0000 18855.5856 -2289.5759 601161.1795 18855.5856 -2289.5759 PRESSURE: 1250 18919.3 -28.7816 132.256 -48.0048 18763.5 -9.89252 90.1531 50.6176 18912.2 GPRESSURE: 1250 -1990.78 -51.9516 87.5909 -104.275 -2377.86 11.3047 41.466 36.2909 -2502.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250 322.0979 737.6269 1684.3161 31.9871 -246940.7157 24315.7343 57.9264 0.0000 0.0000 -219791.0270 0.0000 -219791.0270 -219791.0270 0.0000 18865.0020 -2290.4851 601161.1795 18865.0020 -2290.4851 LINE MINIMIZER BRACKET: DX 0.00207008 0.00207008 DU -30.42 100.108 DUDX -46079.9 16732.3 80098.5 PRESSURE: 1251 18897.6 -40.3398 125.328 -60.4145 18762.8 -15.9114 81.9263 46.5337 18897.1 GPRESSURE: 1251 -2010.32 -56.2818 82.9913 -111.187 -2366.42 5.46573 37.3079 36.6479 -2492.99 ENERGY: 1251 224.1243 696.8956 1680.7793 27.2898 -246878.9416 24296.2199 57.8701 0.0000 0.0000 -219895.7625 0.0000 -219895.7625 -219895.7625 0.0000 18852.4964 -2289.9122 601161.1795 18852.4964 -2289.9122 LINE MINIMIZER BRACKET: DX 0.00151901 0.000551065 DU -35.047 4.62703 DUDX -46079.9 -58.0094 16732.3 PRESSURE: 1252 18898.1 -40.0909 125.471 -60.1472 18762.9 -15.799 82.0961 46.6049 18897.4 GPRESSURE: 1252 -2009.92 -56.1811 83.0776 -111.027 -2366.53 5.58322 37.3991 36.6349 -2493.16 ENERGY: 1252 225.0925 697.2361 1680.8040 27.3070 -246880.5403 24296.4766 57.8696 0.0000 0.0000 -219895.7544 0.0000 -219895.7544 -219895.7544 0.0000 18852.8116 -2289.8719 601161.1795 18852.8116 -2289.8719 LINE MINIMIZER BRACKET: DX 0.00151901 5.51065e-05 DU -35.047 0.0080653 DUDX -46079.9 -58.0094 1617.35 PRESSURE: 1253 18897.7 -40.3015 125.355 -60.3723 18762.8 -15.8928 81.9568 46.5445 18897.1 GPRESSURE: 1253 -2010.26 -56.2663 83.0101 -111.157 -2366.44 5.48564 37.3315 36.6463 -2493.02 ENERGY: 1253 224.2589 696.9426 1680.7827 27.2920 -246879.1605 24296.2566 57.8700 0.0000 0.0000 -219895.7577 0.0000 -219895.7577 -219895.7577 0.0000 18852.5443 -2289.9026 601161.1795 18852.5443 -2289.9026 LINE MINIMIZER BRACKET: DX 0.00151901 7.82093e-06 DU -35.047 0.0048397 DUDX -46079.9 -58.0094 179.944 PRESSURE: 1254 18897.6 -40.3318 125.324 -60.4067 18762.8 -15.9116 81.9225 46.5335 18897.1 GPRESSURE: 1254 -2010.33 -56.2754 82.9862 -111.179 -2366.42 5.46431 37.3039 36.6452 -2493.01 ENERGY: 1254 224.1378 696.9003 1680.7796 27.2900 -246878.9933 24296.2190 57.8701 0.0000 0.0000 -219895.7965 0.0000 -219895.7965 -219895.7965 0.0000 18852.4935 -2289.9189 601161.1795 18852.4935 -2289.9189 LINE MINIMIZER BRACKET: DX 7.82093e-07 7.03883e-06 DU -0.0339423 0.038782 DUDX -58.0094 -34.2223 179.944 LINE MINIMIZER REDUCING GRADIENT FROM 56077.3 TO 56.0773 PRESSURE: 1255 18910.7 -48.4718 113.066 -67.8649 18753.6 -25.9376 70.7881 35.1281 18922.6 GPRESSURE: 1255 -2004.01 -71.7373 72.8653 -122.216 -2384.03 -12.6497 19.6594 23.2774 -2468.04 ENERGY: 1255 229.3955 706.4469 1681.0383 28.1603 -246930.1498 24302.5962 57.8017 0.0000 0.0000 -219924.7109 0.0000 -219924.7109 -219924.7109 0.0000 18862.2872 -2285.3565 601161.1795 18862.2872 -2285.3565 PRESSURE: 1256 18923.2 -57.3384 101.411 -76.0539 18737.1 -33.6163 60.2543 26.0685 18946.8 GPRESSURE: 1256 -1997.65 -87.697 63.2182 -133.821 -2408.75 -29.9205 2.3308 10.7601 -2447.39 ENERGY: 1256 306.3760 743.6421 1683.9897 34.2806 -246964.4944 24318.9890 57.8145 0.0000 0.0000 -219819.4026 0.0000 -219819.4026 -219819.4026 0.0000 18869.0331 -2284.5985 601161.1795 18869.0331 -2284.5985 LINE MINIMIZER BRACKET: DX 0.00170254 0.00170254 DU -28.9145 105.308 DUDX -56077.3 22238.8 101424 PRESSURE: 1257 18907.1 -46.1083 116.483 -65.694 18757 -23.3389 73.8868 38.1185 18915.5 GPRESSURE: 1257 -2005.77 -67.2899 75.7033 -119.032 -2378.24 -7.54798 24.6407 27.0035 -2474.68 ENERGY: 1257 220.6265 700.9134 1680.6838 27.3823 -246917.3286 24299.8220 57.8129 0.0000 0.0000 -219930.0877 0.0000 -219930.0877 -219930.0877 0.0000 18859.8546 -2286.2284 601161.1795 18859.8546 -2286.2284 LINE MINIMIZER BRACKET: DX 0.00121987 0.000482671 DU -34.2913 5.37681 DUDX -56077.3 -116 22238.8 PRESSURE: 1258 18907.5 -46.3438 116.134 -65.9096 18756.7 -23.6113 73.5678 37.8052 18916.2 GPRESSURE: 1258 -2005.57 -67.7359 75.4096 -119.351 -2378.79 -8.06466 24.1356 26.6225 -2473.99 ENERGY: 1258 221.2429 701.3641 1680.7089 27.4414 -246918.6332 24300.0700 57.8115 0.0000 0.0000 -219929.9945 0.0000 -219929.9945 -219929.9945 0.0000 18860.1173 -2286.1181 601161.1795 18860.1173 -2286.1181 LINE MINIMIZER BRACKET: DX 0.00121987 4.82671e-05 DU -34.2913 0.0932651 DUDX -56077.3 -116 2111.09 PRESSURE: 1259 18907.1 -46.1324 116.447 -65.7164 18756.9 -23.3622 73.8533 38.0893 18915.6 GPRESSURE: 1259 -2005.74 -67.338 75.6725 -119.067 -2378.29 -7.59835 24.5868 26.972 -2474.61 ENERGY: 1259 220.6856 700.9575 1680.6862 27.3881 -246917.4428 24299.8462 57.8127 0.0000 0.0000 -219930.0666 0.0000 -219930.0666 -219930.0666 0.0000 18859.8833 -2286.2139 601161.1795 18859.8833 -2286.2139 LINE MINIMIZER BRACKET: DX 0.00121987 4.82671e-06 DU -34.2913 0.0211 DUDX -56077.3 -116 106.494 PRESSURE: 1260 18907.1 -46.1119 116.482 -65.698 18757 -23.341 73.8854 38.1156 18915.5 GPRESSURE: 1260 -2004.08 -67.3021 79.878 -121.324 -2373.25 -9.19434 27.5388 27.598 -2470.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 220.6324 700.9178 1680.6840 27.3829 -246917.3153 24299.8258 57.8129 0.0000 0.0000 -219930.0596 0.0000 -219930.0596 -219930.0596 0.0000 18859.8653 -2282.4864 601161.1795 18859.8653 -2282.4864 LINE MINIMIZER BRACKET: DX 0.00121987 4.82671e-07 DU -34.2913 0.0281617 DUDX -56077.3 -116 -93.9167 PRESSURE: 1261 18907.1 -46.1076 116.484 -65.6937 18757 -23.3377 73.8872 38.119 18915.5 GPRESSURE: 1261 -2004.09 -67.2946 79.8797 -121.317 -2373.25 -9.18808 27.5402 27.5998 -2470.14 ENERGY: 1261 220.6265 700.9134 1680.6838 27.3823 -246917.3327 24299.8217 57.8129 0.0000 0.0000 -219930.0921 0.0000 -219930.0921 -219930.0921 0.0000 18859.8551 -2282.4946 601161.1795 18859.8551 -2282.4946 LINE MINIMIZER REDUCING GRADIENT FROM 60600.1 TO 60.6001 PRESSURE: 1262 18904.5 -38.0084 119.426 -56.9443 18798.2 -3.81528 77.8919 56.615 18878.4 GPRESSURE: 1262 -2019.14 -59.9882 93.7463 -104.431 -2326.66 16.4795 22.0973 45.8421 -2520.9 ENERGY: 1262 229.8999 706.8484 1681.4371 27.2463 -246967.8982 24312.3669 57.7553 0.0000 0.0000 -219952.3443 0.0000 -219952.3443 -219952.3443 0.0000 18860.3851 -2288.8993 601161.1795 18860.3851 -2288.8993 PRESSURE: 1263 18903.1 -32.3505 123.957 -50.6382 18830.6 20.6304 83.4838 80.0325 18838.1 GPRESSURE: 1263 -2033.14 -54.6538 108.932 -89.5074 -2290.73 45.2397 17.5034 67.4118 -2577.12 ENERGY: 1263 326.6019 740.1004 1684.8177 30.8698 -247001.3694 24335.5836 57.7698 0.0000 0.0000 -219825.6261 0.0000 -219825.6261 -219825.6261 0.0000 18857.2623 -2300.3305 601161.1795 18857.2623 -2300.3305 LINE MINIMIZER BRACKET: DX 0.00158856 0.00158856 DU -22.2522 126.718 DUDX -60600.1 32728.6 126915 PRESSURE: 1264 18905.3 -40.5656 118.23 -59.7305 18784.8 -11.2203 76.3231 49.5678 18891.8 GPRESSURE: 1264 -2013.99 -62.3255 88.7405 -110.14 -2341.74 7.11367 23.9403 39.0944 -2502.43 ENERGY: 1264 216.6547 701.7041 1680.8566 26.8422 -246952.1253 24306.8312 57.7673 0.0000 0.0000 -219961.4693 0.0000 -219961.4693 -219961.4693 0.0000 18860.6414 -2286.0519 601161.1795 18860.6414 -2286.0519 LINE MINIMIZER BRACKET: DX 0.00103234 0.000556221 DU -31.3772 9.12496 DUDX -60600.1 -143.447 32728.6 PRESSURE: 1265 18905.2 -40.3021 118.342 -59.4427 18786.2 -10.5036 76.4719 50.2502 18890.5 GPRESSURE: 1265 -2014.5 -62.0864 89.2347 -109.565 -2340.17 8.03537 23.7538 39.7581 -2504.25 ENERGY: 1265 217.4940 702.0649 1680.8990 26.8610 -246953.7747 24307.3255 57.7657 0.0000 0.0000 -219961.3647 0.0000 -219961.3647 -219961.3647 0.0000 18860.6418 -2286.3044 601161.1795 18860.6418 -2286.3044 LINE MINIMIZER BRACKET: DX 0.00103234 5.56221e-05 DU -31.3772 0.104556 DUDX -60600.1 -143.447 3130.87 PRESSURE: 1266 18905.3 -40.5436 118.24 -59.7048 18785 -11.1492 76.3369 49.6364 18891.6 GPRESSURE: 1266 -2014.04 -62.3065 88.7886 -110.087 -2341.58 7.20753 23.9201 39.1587 -2502.62 ENERGY: 1266 216.7338 701.7387 1680.8607 26.8439 -246952.2957 24306.8777 57.7671 0.0000 0.0000 -219961.4739 0.0000 -219961.4739 -219961.4739 0.0000 18860.6378 -2286.0824 601161.1795 18860.6378 -2286.0824 LINE MINIMIZER BRACKET: DX 5.56221e-06 5.00599e-05 DU -0.00460274 0.109159 DUDX -143.447 183.817 3130.87 PRESSURE: 1267 18905.3 -40.5464 118.241 -59.7088 18785 -11.1512 76.3384 49.6351 18891.7 GPRESSURE: 1267 -2014.02 -62.3089 88.7871 -110.093 -2341.61 7.20645 23.9227 39.1594 -2502.6 ENERGY: 1267 216.7258 701.7352 1680.8603 26.8437 -246952.2699 24306.8736 57.7671 0.0000 0.0000 -219961.4641 0.0000 -219961.4641 -219961.4641 0.0000 18860.6398 -2286.0772 601161.1795 18860.6398 -2286.0772 LINE MINIMIZER BRACKET: DX 5.56221e-07 5.00599e-05 DU -0.00976429 0.109159 DUDX 150.935 183.817 3130.87 PRESSURE: 1268 18905.3 -40.5437 118.24 -59.7049 18785 -11.1496 76.3369 49.6364 18891.6 GPRESSURE: 1268 -2014.04 -62.3065 88.7887 -110.087 -2341.58 7.20715 23.92 39.1586 -2502.62 ENERGY: 1268 216.7338 701.7387 1680.8607 26.8439 -246952.2957 24306.8777 57.7671 0.0000 0.0000 -219961.4738 0.0000 -219961.4738 -219961.4738 0.0000 18860.6378 -2286.0824 601161.1795 18860.6378 -2286.0824 LINE MINIMIZER REDUCING GRADIENT FROM 60110.3 TO 60.1103 PRESSURE: 1269 18906.6 -42.1048 122.013 -60.7613 18751 -33.2542 80.9747 26.7363 18915.8 GPRESSURE: 1269 -2021.32 -62.9963 98.7029 -108.055 -2385.76 -28.5552 27.2909 26.2511 -2471.55 ENERGY: 1269 229.5685 698.3730 1682.7933 27.7271 -247010.1323 24323.1844 57.7278 0.0000 0.0000 -219990.7582 0.0000 -219990.7582 -219990.7582 0.0000 18857.7920 -2292.8778 601161.1795 18857.7920 -2292.8778 PRESSURE: 1270 18907.7 -45.7257 126.098 -63.8746 18709.4 -52.4115 85.9232 6.78494 18940.6 GPRESSURE: 1270 -2028.01 -65.5743 108.794 -108.169 -2436.13 -63.7016 30.4742 14.2454 -2443.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 308.3996 725.3797 1688.7511 35.5082 -247050.3005 24351.1376 57.7926 0.0000 0.0000 -219883.3317 0.0000 -219883.3317 -219883.3317 0.0000 18852.5543 -2302.5324 601161.1795 18852.5543 -2302.5324 LINE MINIMIZER BRACKET: DX 0.00161749 0.00161749 DU -29.2843 107.426 DUDX -60110.3 24076.1 108688 PRESSURE: 1271 18906.3 -41.4557 120.891 -60.2561 18761.5 -27.2769 79.6053 32.9424 18908.9 GPRESSURE: 1271 -2019.21 -62.5967 95.8634 -108.407 -2372.4 -18.3109 26.3318 29.8519 -2480.1 ENERGY: 1271 219.1782 696.2063 1681.8182 26.7188 -246995.3763 24317.4149 57.7284 0.0000 0.0000 -219996.3115 0.0000 -219996.3115 -219996.3115 0.0000 18858.9002 -2290.5683 601161.1795 18858.9002 -2290.5683 LINE MINIMIZER BRACKET: DX 0.00115587 0.000461615 DU -34.8377 5.55336 DUDX -60110.3 -125.149 24076.1 PRESSURE: 1272 18906.3 -41.5151 120.997 -60.3017 18760.5 -27.8772 79.7362 32.3177 18909.6 GPRESSURE: 1272 -2019.41 -62.6284 96.1416 -108.365 -2373.71 -19.3202 26.4281 29.4945 -2479.22 ENERGY: 1272 219.9723 696.3069 1681.9000 26.7931 -246996.8964 24317.9573 57.7279 0.0000 0.0000 -219996.2389 0.0000 -219996.2389 -219996.2389 0.0000 18858.8038 -2290.7797 601161.1795 18858.8038 -2290.7797 LINE MINIMIZER BRACKET: DX 0.00115587 4.61615e-05 DU -34.8377 0.0726195 DUDX -60110.3 -125.149 2283.26 PRESSURE: 1273 18906.3 -41.4637 120.904 -60.2605 18761.5 -27.3364 79.6196 32.8801 18908.9 GPRESSURE: 1273 -2019.23 -62.6003 95.8916 -108.402 -2372.51 -18.4105 26.3461 29.817 -2480.02 ENERGY: 1273 219.2552 696.2152 1681.8262 26.7259 -246995.5112 24317.4726 57.7283 0.0000 0.0000 -219996.2877 0.0000 -219996.2877 -219996.2877 0.0000 18858.8925 -2290.5877 601161.1795 18858.8925 -2290.5877 LINE MINIMIZER BRACKET: DX 0.00115587 4.61615e-06 DU -34.8377 0.023866 DUDX -60110.3 -125.149 115.975 PRESSURE: 1274 18906.3 -41.4512 120.89 -60.2507 18761.5 -27.2803 79.605 32.9378 18908.9 GPRESSURE: 1274 -2019.21 -62.5907 95.8656 -108.401 -2372.41 -18.3198 26.3342 29.8503 -2480.08 ENERGY: 1274 219.1858 696.2072 1681.8190 26.7195 -246995.3732 24317.4208 57.7284 0.0000 0.0000 -219996.2925 0.0000 -219996.2925 -219996.2925 0.0000 18858.9012 -2290.5687 601161.1795 18858.9012 -2290.5687 LINE MINIMIZER BRACKET: DX 0.00115587 4.61615e-07 DU -34.8377 0.0190439 DUDX -60110.3 -125.149 -100.846 PRESSURE: 1275 18906.3 -41.4554 120.891 -60.2561 18761.5 -27.2766 79.6053 32.9428 18908.9 GPRESSURE: 1275 -2019.21 -62.5964 95.8631 -108.407 -2372.4 -18.3106 26.3319 29.8524 -2480.1 ENERGY: 1275 219.1782 696.2063 1681.8182 26.7188 -246995.3761 24317.4149 57.7284 0.0000 0.0000 -219996.3113 0.0000 -219996.3113 -219996.3113 0.0000 18858.9001 -2290.5685 601161.1795 18858.9001 -2290.5685 LINE MINIMIZER REDUCING GRADIENT FROM 48967 TO 48.967 PRESSURE: 1276 18923.9 -35.8332 119.026 -54.2914 18790.1 -7.55572 78.4835 51.932 18869.3 GPRESSURE: 1276 -2003.09 -56.3695 90.5463 -93.4164 -2349.24 7.88831 21.1213 43.1676 -2535.32 ENERGY: 1276 240.2458 701.4923 1682.4854 27.8126 -247057.4022 24334.2280 57.6463 0.0000 0.0000 -220013.4918 0.0000 -220013.4918 -220013.4918 0.0000 18861.1192 -2295.8835 601161.1795 18861.1192 -2295.8835 PRESSURE: 1277 18941.5 -33.851 117.809 -51.966 18808.6 15.4458 78.0083 74.2057 18828 GPRESSURE: 1277 -1988.37 -52.5184 86.6294 -80.5619 -2336.68 35.151 16.9837 57.7585 -2594.74 ENERGY: 1277 356.5912 742.5449 1686.0074 32.5098 -247101.0344 24363.9787 57.6842 0.0000 0.0000 -219861.7182 0.0000 -219861.7182 -219861.7182 0.0000 18859.3886 -2306.5984 601161.1795 18859.3886 -2306.5984 LINE MINIMIZER BRACKET: DX 0.00206197 0.00206197 DU -17.1805 151.774 DUDX -48967 32454.1 114762 PRESSURE: 1278 18916.9 -37.6219 119.676 -56.2142 18780 -15.7995 78.8375 43.98 18885.3 GPRESSURE: 1278 -2009.28 -58.5727 92.4896 -99.1796 -2357.17 -2.68787 23.069 37.7201 -2512.73 ENERGY: 1278 220.4447 695.0628 1681.8861 26.9459 -247034.9293 24326.1110 57.6646 0.0000 0.0000 -220026.8142 0.0000 -220026.8142 -220026.8142 0.0000 18860.7579 -2293.0592 601161.1795 18860.7579 -2293.0592 LINE MINIMIZER BRACKET: DX 0.0012416 0.000820368 DU -30.5029 13.3225 DUDX -48967 -128.23 32454.1 PRESSURE: 1279 18917.7 -37.4163 119.607 -55.9947 18781.1 -14.9982 78.797 44.7511 18883.7 GPRESSURE: 1279 -2008.62 -58.3357 92.284 -98.5927 -2356.29 -1.64417 22.8673 38.2596 -2514.95 ENERGY: 1279 221.7436 695.4456 1681.9258 27.0065 -247037.2860 24326.8361 57.6619 0.0000 0.0000 -220026.6665 0.0000 -220026.6665 -220026.6665 0.0000 18860.8325 -2293.2905 601161.1795 18860.8325 -2293.2905 LINE MINIMIZER BRACKET: DX 0.0012416 8.20368e-05 DU -30.5029 0.147773 DUDX -48967 -128.23 3116.76 PRESSURE: 1280 18917 -37.6008 119.675 -56.1937 18780.1 -15.7228 78.8378 44.0519 18885.1 GPRESSURE: 1280 -2011.37 -59.3841 93.3695 -102.099 -2352.93 -5.6648 18.7777 33.845 -2514.13 TIMING: 1280 CPU: 4.52845, 0.003278/step Wall: 4.52845, 0.003278/step, 0.0006556 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 220.5678 695.0985 1681.8898 26.9517 -247035.1932 24326.1807 57.6643 0.0000 0.0000 -220026.8404 0.0000 -220026.8404 -220026.8404 0.0000 18860.7612 -2292.8111 601161.1795 18860.7612 -2292.8111 LINE MINIMIZER BRACKET: DX 8.20368e-06 7.38331e-05 DU -0.0261445 0.173917 DUDX -128.23 196.234 3116.76 PRESSURE: 1281 18917 -37.6014 119.677 -56.194 18780.1 -15.7359 78.8404 44.0413 18885.2 GPRESSURE: 1281 -2011.38 -59.3843 93.3696 -102.102 -2352.93 -5.68094 18.7803 33.8379 -2514.11 ENERGY: 1281 220.5554 695.0949 1681.8895 26.9511 -247035.1520 24326.1731 57.6643 0.0000 0.0000 -220026.8236 0.0000 -220026.8236 -220026.8236 0.0000 18860.7629 -2292.8065 601161.1795 18860.7629 -2292.8065 LINE MINIMIZER BRACKET: DX 8.20368e-07 7.38331e-05 DU -0.0167491 0.173917 DUDX 163.431 196.234 3116.76 PRESSURE: 1282 18917 -37.601 119.674 -56.1936 18780.1 -15.7226 78.8378 44.0521 18885.1 GPRESSURE: 1282 -2011.37 -59.3842 93.3687 -102.099 -2352.93 -5.6647 18.7778 33.8452 -2514.13 ENERGY: 1282 220.5678 695.0985 1681.8898 26.9517 -247035.1930 24326.1806 57.6643 0.0000 0.0000 -220026.8402 0.0000 -220026.8402 -220026.8402 0.0000 18860.7612 -2292.8111 601161.1795 18860.7612 -2292.8111 LINE MINIMIZER REDUCING GRADIENT FROM 51998.1 TO 51.9981 PRESSURE: 1283 18914.3 -44.4035 111.862 -62.5818 18768.1 -10.6201 71.8053 48.3669 18943.7 GPRESSURE: 1283 -2018.11 -68.6575 77.0487 -102.005 -2376.31 -12.8618 6.52317 37.3015 -2448.15 ENERGY: 1283 243.5942 704.5851 1681.4305 29.2008 -247097.0330 24343.8353 57.5628 0.0000 0.0000 -220036.8244 0.0000 -220036.8244 -220036.8244 0.0000 18875.3826 -2280.8598 601161.1795 18875.3826 -2280.8598 PRESSURE: 1284 18912.8 -49.9125 101.776 -67.6743 18746.4 -2.1041 62.496 56.0907 18998.2 GPRESSURE: 1284 -2023.39 -76.5525 58.0642 -100.332 -2408.31 -19.2642 -8.63348 41.5803 -2391.77 ENERGY: 1284 370.1830 755.0300 1685.0520 38.5393 -247138.0166 24376.2445 57.5649 0.0000 0.0000 -219855.4030 0.0000 -219855.4030 -219855.4030 0.0000 18885.7846 -2274.4909 601161.1795 18885.7846 -2274.4909 LINE MINIMIZER BRACKET: DX 0.00201602 0.00201602 DU -9.98417 181.421 DUDX -51998.1 42240.2 137124 PRESSURE: 1285 18915.4 -41.503 115.657 -59.8673 18774.8 -13.376 75.2512 45.9651 18918.1 GPRESSURE: 1285 -2015.14 -64.6456 84.7093 -102.262 -2364.62 -9.70761 12.3773 35.6435 -2476.43 ENERGY: 1285 220.4066 695.2467 1681.1387 27.3297 -247071.8553 24334.2625 57.5954 0.0000 0.0000 -220055.8756 0.0000 -220055.8756 -220055.8756 0.0000 18869.4416 -2285.3963 601161.1795 18869.4416 -2285.3963 LINE MINIMIZER BRACKET: DX 0.00111379 0.000902231 DU -29.0354 19.0512 DUDX -51998.1 -170.055 42240.2 PRESSURE: 1286 18915.3 -41.7997 115.293 -60.1444 18774.2 -13.1447 74.9231 46.1599 18920.8 GPRESSURE: 1286 -2015.44 -65.0527 83.9625 -102.249 -2365.71 -10.0361 11.8138 35.7888 -2473.51 ENERGY: 1286 221.7850 695.8016 1681.1311 27.4522 -247074.5578 24335.0946 57.5912 0.0000 0.0000 -220055.7021 0.0000 -220055.7021 -220055.7021 0.0000 18870.0739 -2284.8881 601161.1795 18870.0739 -2284.8881 LINE MINIMIZER BRACKET: DX 0.00111379 9.02231e-05 DU -29.0354 0.173592 DUDX -51998.1 -170.055 4052.16 PRESSURE: 1287 18915.4 -41.5323 115.623 -59.8931 18774.7 -13.3562 75.2207 45.9808 18918.4 GPRESSURE: 1287 -2015.18 -64.6858 84.637 -102.258 -2364.73 -9.74634 12.3222 35.6509 -2476.13 ENERGY: 1287 220.5351 695.2985 1681.1376 27.3413 -247072.1056 24334.3370 57.5950 0.0000 0.0000 -220055.8611 0.0000 -220055.8611 -220055.8611 0.0000 18869.5030 -2285.3461 601161.1795 18869.5030 -2285.3461 LINE MINIMIZER BRACKET: DX 0.00111379 9.02231e-06 DU -29.0354 0.014567 DUDX -51998.1 -170.055 252.123 PRESSURE: 1288 18915.4 -41.5105 115.656 -59.8718 18774.8 -13.3715 75.2508 45.9677 18918.2 GPRESSURE: 1288 -2015.14 -64.6544 84.7041 -102.266 -2364.61 -9.70709 12.3736 35.6447 -2476.4 ENERGY: 1288 220.4194 695.2519 1681.1386 27.3308 -247071.8335 24334.2743 57.5954 0.0000 0.0000 -220055.8231 0.0000 -220055.8231 -220055.8231 0.0000 18869.4559 -2285.3828 601161.1795 18869.4559 -2285.3828 LINE MINIMIZER BRACKET: DX 0.00111379 9.02231e-07 DU -29.0354 0.0525539 DUDX -51998.1 -170.055 -127.919 PRESSURE: 1289 18915.4 -41.5033 115.657 -59.8674 18774.8 -13.3762 75.2512 45.9647 18918.1 GPRESSURE: 1289 -2015.14 -64.6458 84.7094 -102.262 -2364.62 -9.70777 12.3774 35.6432 -2476.43 ENERGY: 1289 220.4066 695.2467 1681.1387 27.3297 -247071.8537 24334.2626 57.5954 0.0000 0.0000 -220055.8739 0.0000 -220055.8739 -220055.8739 0.0000 18869.4419 -2285.3960 601161.1795 18869.4419 -2285.3960 LINE MINIMIZER REDUCING GRADIENT FROM 52930 TO 52.93 PRESSURE: 1290 18909.1 -33.5556 108.855 -51.4175 18797.7 -12.4901 69.3203 45.7727 18908 GPRESSURE: 1290 -2026.27 -56.6839 74.6162 -92.0501 -2335.12 -13.714 3.93323 21.9592 -2496.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 237.3232 701.0980 1681.5521 29.8081 -247135.9849 24356.0358 57.5304 0.0000 0.0000 -220072.6373 0.0000 -220072.6373 -220072.6373 0.0000 18871.6205 -2286.0944 601161.1795 18871.6205 -2286.0944 PRESSURE: 1291 18903.3 -28.7577 103.383 -46.1192 18812 -7.39205 64.7219 49.7938 18898.7 GPRESSURE: 1291 -2034.7 -51.3738 65.9803 -84.3545 -2314.6 -16.6325 -3.34352 9.66914 -2519.94 ENERGY: 1291 346.1581 747.7149 1686.2270 39.2093 -247177.1324 24394.1528 57.5996 0.0000 0.0000 -219906.0707 0.0000 -219906.0707 -219906.0707 0.0000 18871.3501 -2289.7449 601161.1795 18871.3501 -2289.7449 LINE MINIMIZER BRACKET: DX 0.00202855 0.00202855 DU -16.7634 166.567 DUDX -52930 36542.8 127224 PRESSURE: 1292 18911.7 -36.3778 111.483 -54.4441 18789.5 -13.3996 71.5934 45.3018 18912.1 GPRESSURE: 1292 -2021.98 -59.6005 78.5246 -95.9248 -2346.03 -12.2862 7.25511 27.3563 -2488.07 ENERGY: 1292 219.3492 693.6853 1680.8819 27.9597 -247112.5895 24345.3356 57.5407 0.0000 0.0000 -220087.8372 0.0000 -220087.8372 -220087.8372 0.0000 18871.0997 -2285.3612 601161.1795 18871.0997 -2285.3612 LINE MINIMIZER BRACKET: DX 0.00120134 0.000827213 DU -31.9633 15.2 DUDX -52930 -220.767 36542.8 PRESSURE: 1293 18911.4 -36.0821 111.211 -54.1276 18790.4 -13.3411 71.3551 45.318 18911.7 GPRESSURE: 1293 -2022.42 -59.2997 78.1194 -95.5355 -2344.87 -12.442 6.91318 26.8117 -2488.94 ENERGY: 1293 220.4572 694.1098 1680.9177 28.0901 -247115.0847 24346.2834 57.5387 0.0000 0.0000 -220087.6878 0.0000 -220087.6878 -220087.6878 0.0000 18871.1726 -2285.4076 601161.1795 18871.1726 -2285.4076 LINE MINIMIZER BRACKET: DX 0.00120134 8.27213e-05 DU -31.9633 0.1494 DUDX -52930 -220.767 3434.98 PRESSURE: 1294 18911.7 -36.3618 111.454 -54.4264 18789.6 -13.3838 71.5663 45.3143 18912.1 GPRESSURE: 1294 -2022.02 -59.5847 78.4826 -95.9036 -2345.93 -12.2883 7.21921 27.315 -2488.15 ENERGY: 1294 219.4531 693.7246 1680.8851 27.9722 -247112.8461 24345.4269 57.5405 0.0000 0.0000 -220087.8436 0.0000 -220087.8436 -220087.8436 0.0000 18871.1064 -2285.3665 601161.1795 18871.1064 -2285.3665 LINE MINIMIZER BRACKET: DX 8.27213e-06 7.44492e-05 DU -0.00635754 0.155757 DUDX -220.767 144.877 3434.98 PRESSURE: 1295 18911.7 -36.3661 111.457 -54.431 18789.6 -13.3909 71.5696 45.3068 18912.1 GPRESSURE: 1295 -2022.01 -59.5897 78.4848 -95.908 -2345.93 -12.2964 7.22288 27.3125 -2488.16 ENERGY: 1295 219.4427 693.7207 1680.8848 27.9710 -247112.8208 24345.4169 57.5405 0.0000 0.0000 -220087.8443 0.0000 -220087.8443 -220087.8443 0.0000 18871.1036 -2285.3677 601161.1795 18871.1036 -2285.3677 LINE MINIMIZER BRACKET: DX 7.44492e-06 8.27213e-07 DU -0.00708875 0.000731211 DUDX -220.767 108.214 144.877 PRESSURE: 1296 18911.7 -36.3647 111.459 -54.4303 18789.5 -13.387 71.5715 45.3116 18912.1 GPRESSURE: 1296 -2022.01 -59.5878 78.4879 -95.9052 -2345.94 -12.2892 7.22608 27.3214 -2488.14 ENERGY: 1296 219.4333 693.7171 1680.8845 27.9698 -247112.7812 24345.4072 57.5405 0.0000 0.0000 -220087.8288 0.0000 -220087.8288 -220087.8288 0.0000 18871.1056 -2285.3640 601161.1795 18871.1056 -2285.3640 LINE MINIMIZER BRACKET: DX 7.44492e-07 8.27213e-07 DU -0.0155359 0.000731211 DUDX 75.3008 108.214 144.877 PRESSURE: 1297 18911.7 -36.366 111.457 -54.4309 18789.6 -13.3914 71.5697 45.3071 18912.1 GPRESSURE: 1297 -2022.01 -59.5896 78.4849 -95.908 -2345.93 -12.2969 7.22291 27.3128 -2488.16 ENERGY: 1297 219.4427 693.7207 1680.8848 27.9710 -247112.8211 24345.4169 57.5405 0.0000 0.0000 -220087.8446 0.0000 -220087.8446 -220087.8446 0.0000 18871.1036 -2285.3676 601161.1795 18871.1036 -2285.3676 LINE MINIMIZER REDUCING GRADIENT FROM 48037.2 TO 48.0372 PRESSURE: 1298 18918.5 -43.4879 121.853 -61.0411 18773 -7.53796 82.7476 49.5665 18922.6 GPRESSURE: 1298 -2022.37 -68.0064 93.057 -105.877 -2377.92 -13.8891 29.3227 23.8909 -2483.99 ENERGY: 1298 238.5638 709.5788 1681.1173 29.3375 -247182.0125 24365.2585 57.4735 0.0000 0.0000 -220100.6832 0.0000 -220100.6832 -220100.6832 0.0000 18871.3342 -2294.7580 601161.1795 18871.3342 -2294.7580 PRESSURE: 1299 18926.4 -55.0174 133.387 -72.0593 18748 3.39245 95.063 58.9002 18932.9 GPRESSURE: 1299 -2020.56 -80.7615 109.305 -120.112 -2417.84 -12.0768 52.0866 24.0232 -2481.5 ENERGY: 1299 353.4035 763.2979 1686.0262 38.2162 -247226.6871 24402.3261 57.5205 0.0000 0.0000 -219925.8966 0.0000 -219925.8966 -219925.8966 0.0000 18869.0979 -2306.6318 601161.1795 18869.0979 -2306.6318 LINE MINIMIZER BRACKET: DX 0.00220058 0.00220058 DU -12.8386 174.787 DUDX -48037.2 36667.4 122838 PRESSURE: 1300 18915.5 -39.8685 117.244 -57.6424 18781.2 -10.6875 77.8007 47.1047 18918.2 GPRESSURE: 1300 -2020.89 -65.4893 81.6757 -100.439 -2363.28 -13.7905 15.9866 22.8543 -2488 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300 218.5515 698.0378 1680.4435 27.8254 -247155.1056 24354.7563 57.4884 0.0000 0.0000 -220118.0027 0.0000 -220118.0027 -220118.0027 0.0000 18871.6247 -2290.7211 601161.1795 18871.6247 -2290.7211 LINE MINIMIZER BRACKET: DX 0.00125132 0.000949251 DU -30.1581 17.3195 DUDX -48037.2 -116.35 36667.4 PRESSURE: 1301 18915.8 -40.1895 117.699 -57.9409 18780.5 -10.4154 78.29 47.3079 18918.6 GPRESSURE: 1301 -2020.89 -65.8632 82.3116 -100.881 -2364.68 -13.8468 16.943 22.723 -2487.84 ENERGY: 1301 219.7489 698.8696 1680.4707 27.9118 -247157.9929 24355.6687 57.4860 0.0000 0.0000 -220117.8373 0.0000 -220117.8373 -220117.8373 0.0000 18871.6249 -2291.1379 601161.1795 18871.6249 -2291.1379 LINE MINIMIZER BRACKET: DX 0.00125132 9.49251e-05 DU -30.1581 0.165413 DUDX -48037.2 -116.35 3543.5 PRESSURE: 1302 18915.5 -39.9056 117.295 -57.6772 18781.2 -10.6678 77.8561 47.1161 18918.2 GPRESSURE: 1302 -2020.88 -65.5316 81.7452 -100.484 -2363.42 -13.8037 16.0908 22.8342 -2487.98 ENERGY: 1302 218.6632 698.1178 1680.4458 27.8334 -247155.3997 24354.8486 57.4882 0.0000 0.0000 -220118.0027 0.0000 -220118.0027 -220118.0027 0.0000 18871.6259 -2290.7603 601161.1795 18871.6259 -2290.7603 LINE MINIMIZER BRACKET: DX 0.00125132 9.49251e-06 DU -30.1581 3.33072e-05 DUDX -48037.2 -116.35 249.352 LINE MINIMIZER REDUCING GRADIENT FROM 53837.5 TO 53.8375 PRESSURE: 1303 18949.2 -26.9807 111.239 -44.2696 18808.7 6.88303 72.5659 62.9775 18964.4 GPRESSURE: 1303 -1994.18 -54.5697 73.7452 -85.8915 -2348.15 6.45865 13.0618 30.7914 -2461.37 ENERGY: 1303 239.5110 706.6070 1680.6960 28.7328 -247219.6033 24375.5495 57.3580 0.0000 0.0000 -220131.1490 0.0000 -220131.1490 -220131.1490 0.0000 18907.4607 -2267.8995 601161.1795 18907.4607 -2267.8995 PRESSURE: 1304 18987.3 -15.3832 105.13 -32.1928 18826 28.289 67.2227 82.6954 19009.9 GPRESSURE: 1304 -1962.3 -45.58 65.288 -72.7823 -2343.08 27.5055 9.1469 39.5662 -2436.65 ENERGY: 1304 356.0408 750.2767 1684.1828 34.7557 -247259.3955 24413.2794 57.3345 0.0000 0.0000 -219963.5256 0.0000 -219963.5256 -219963.5256 0.0000 18941.0594 -2247.3428 601161.1795 18941.0594 -2247.3428 LINE MINIMIZER BRACKET: DX 0.00190712 0.00190712 DU -13.1463 167.623 DUDX -53837.5 40240.7 135467 PRESSURE: 1305 18934.4 -32.3164 113.837 -49.8115 18798.3 -1.08927 74.8366 55.7272 18944.8 GPRESSURE: 1305 -2006.11 -58.9672 77.2378 -91.9537 -2353.38 -2.3114 14.4965 27.3136 -2472.32 ENERGY: 1305 218.8311 698.6608 1680.1921 27.7294 -247195.1759 24364.7974 57.4006 0.0000 0.0000 -220147.5645 0.0000 -220147.5645 -220147.5645 0.0000 18892.5276 -2277.2702 601161.1795 18892.5276 -2277.2702 LINE MINIMIZER BRACKET: DX 0.00109302 0.000814103 DU -29.5618 16.4155 DUDX -53837.5 -154.823 40240.7 PRESSURE: 1306 18935.9 -31.7751 113.576 -49.2518 18799.5 -0.332319 74.6083 56.414 18946.8 GPRESSURE: 1306 -2004.95 -58.5092 76.8933 -91.3414 -2352.78 -1.44884 14.3603 27.6511 -2471.2 ENERGY: 1306 220.1089 699.1620 1680.2154 27.7874 -247197.8212 24365.7395 57.3954 0.0000 0.0000 -220147.4125 0.0000 -220147.4125 -220147.4125 0.0000 18894.0399 -2276.3117 601161.1795 18894.0399 -2276.3117 LINE MINIMIZER BRACKET: DX 0.00109302 8.14103e-05 DU -29.5618 0.15195 DUDX -53837.5 -154.823 3866.95 PRESSURE: 1307 18934.6 -32.2579 113.803 -49.7507 18798.5 -1.00299 74.8082 55.8059 18945 GPRESSURE: 1307 -2005.99 -58.9153 77.1974 -91.8862 -2353.31 -2.21366 14.4772 27.3556 -2472.18 ENERGY: 1307 218.9510 698.7081 1680.1941 27.7348 -247195.4065 24364.8961 57.4000 0.0000 0.0000 -220147.5224 0.0000 -220147.5224 -220147.5224 0.0000 18892.6891 -2277.1631 601161.1795 18892.6891 -2277.1631 LINE MINIMIZER BRACKET: DX 0.00109302 8.14103e-06 DU -29.5618 0.0420643 DUDX -53837.5 -154.823 247.191 PRESSURE: 1308 18934.4 -32.3143 113.829 -49.8092 18798.4 -1.08083 74.8294 55.7359 18944.8 GPRESSURE: 1308 -2006.1 -58.9674 77.2294 -91.9497 -2353.36 -2.29933 14.4892 27.3207 -2472.3 ENERGY: 1308 218.8431 698.6655 1680.1923 27.7299 -247195.1708 24364.8095 57.4005 0.0000 0.0000 -220147.5300 0.0000 -220147.5300 -220147.5300 0.0000 18892.5503 -2277.2536 601161.1795 18892.5503 -2277.2536 LINE MINIMIZER BRACKET: DX 0.00109302 8.14103e-07 DU -29.5618 0.0344847 DUDX -53837.5 -154.823 -114.451 PRESSURE: 1309 18934.4 -32.3165 113.837 -49.8114 18798.3 -1.08942 74.8367 55.7273 18944.8 GPRESSURE: 1309 -2006.11 -58.9674 77.2379 -91.9536 -2353.38 -2.31165 14.4965 27.3137 -2472.32 ENERGY: 1309 218.8311 698.6608 1680.1921 27.7294 -247195.1763 24364.7974 57.4006 0.0000 0.0000 -220147.5649 0.0000 -220147.5649 -220147.5649 0.0000 18892.5273 -2277.2705 601161.1795 18892.5273 -2277.2705 LINE MINIMIZER REDUCING GRADIENT FROM 50209.4 TO 50.2094 PRESSURE: 1310 18952.6 -34.6262 108.646 -51.6073 18771 -25.7466 70.3697 29.7946 18953.4 GPRESSURE: 1310 -1991.37 -64.1845 64.8668 -103.839 -2381.02 -39.1581 19.2655 6.68486 -2465.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 246.8195 701.9043 1681.3767 28.6738 -247258.7317 24391.2000 57.2283 0.0000 0.0000 -220151.5291 0.0000 -220151.5291 -220151.5291 0.0000 18892.3301 -2279.1604 601161.1795 18892.3301 -2279.1604 PRESSURE: 1311 18973 -35.8026 102.578 -52.2689 18731.3 -45.1612 65.0258 9.10548 18960.5 GPRESSURE: 1311 -1974.1 -68.8823 50.7642 -115.046 -2419.4 -73.5106 22.2956 -11.4256 -2464.4 ENERGY: 1311 385.4272 745.2002 1685.8592 34.4755 -247297.4852 24434.3566 57.1701 0.0000 0.0000 -219954.9963 0.0000 -219954.9963 -219954.9963 0.0000 18888.2756 -2285.9659 601161.1795 18888.2756 -2285.9659 LINE MINIMIZER BRACKET: DX 0.00204632 0.00204632 DU -3.9642 196.533 DUDX -50209.4 46681.8 145453 PRESSURE: 1312 18943.7 -33.655 111.24 -50.8835 18785.8 -14.5775 72.6154 41.5755 18949.5 GPRESSURE: 1312 -1998.69 -61.7092 70.9334 -98.1633 -2366.21 -21.648 17.1342 16.3124 -2467.69 ENERGY: 1312 219.7217 695.2427 1680.3873 27.5859 -247231.2356 24376.6010 57.2968 0.0000 0.0000 -220174.4001 0.0000 -220174.4001 -220174.4001 0.0000 18892.9897 -2277.5319 601161.1795 18892.9897 -2277.5319 LINE MINIMIZER BRACKET: DX 0.00106393 0.000982391 DU -26.8353 22.8711 DUDX -50209.4 -202.848 46681.8 PRESSURE: 1313 18944.5 -33.7603 110.984 -50.9628 18784.4 -15.75 72.3942 40.3426 18949.9 GPRESSURE: 1313 -1997.98 -61.9548 70.3307 -98.7292 -2367.58 -23.412 17.3556 15.328 -2467.37 ENERGY: 1313 221.2871 695.4826 1680.4511 27.6418 -247234.2537 24377.8954 57.2887 0.0000 0.0000 -220174.2071 0.0000 -220174.2071 -220174.2071 0.0000 18892.9618 -2277.6422 601161.1795 18892.9618 -2277.6422 LINE MINIMIZER BRACKET: DX 0.00106393 9.82391e-05 DU -26.8353 0.192987 DUDX -50209.4 -202.848 4454.8 PRESSURE: 1314 18943.7 -33.6648 111.217 -50.8903 18785.6 -14.7029 72.5962 41.4445 18949.6 GPRESSURE: 1314 -1998.62 -61.7316 70.8763 -98.2168 -2366.36 -21.8325 17.1604 16.2078 -2467.65 ENERGY: 1314 219.8669 695.2625 1680.3934 27.5910 -247231.5453 24376.7280 57.2960 0.0000 0.0000 -220174.4077 0.0000 -220174.4077 -220174.4077 0.0000 18892.9837 -2277.5452 601161.1795 18892.9837 -2277.5452 LINE MINIMIZER BRACKET: DX 9.82391e-06 8.84152e-05 DU -0.00757533 0.200562 DUDX -202.848 262.703 4454.8 PRESSURE: 1315 18943.7 -33.6642 111.215 -50.8915 18785.7 -14.6783 72.594 41.4713 18949.6 GPRESSURE: 1315 -1998.62 -61.728 70.8784 -98.2136 -2366.34 -21.7971 17.1499 16.227 -2467.67 ENERGY: 1315 219.8483 695.2599 1680.3926 27.5903 -247231.5017 24376.7122 57.2961 0.0000 0.0000 -220174.4024 0.0000 -220174.4024 -220174.4024 0.0000 18892.9860 -2277.5425 601161.1795 18892.9860 -2277.5425 LINE MINIMIZER BRACKET: DX 1.24818e-06 8.84152e-05 DU -0.00531887 0.200562 DUDX 203.419 262.703 4454.8 PRESSURE: 1316 18943.7 -33.6645 111.217 -50.8901 18785.6 -14.7027 72.5964 41.4444 18949.6 GPRESSURE: 1316 -1998.62 -61.7313 70.8763 -98.2166 -2366.36 -21.8324 17.1605 16.2077 -2467.65 ENERGY: 1316 219.8669 695.2625 1680.3934 27.5910 -247231.5453 24376.7280 57.2960 0.0000 0.0000 -220174.4077 0.0000 -220174.4077 -220174.4077 0.0000 18892.9838 -2277.5451 601161.1795 18892.9838 -2277.5451 LINE MINIMIZER REDUCING GRADIENT FROM 45633.8 TO 45.6338 PRESSURE: 1317 18935 -24.2531 120.831 -40.8716 18808.8 7.45667 82.6205 62.8047 18927.8 GPRESSURE: 1317 -2013.16 -50.4305 77.2762 -95.4337 -2327.57 18.8992 31.1178 33.6964 -2499.67 ENERGY: 1317 243.2227 701.7617 1681.0960 29.2751 -247296.9995 24402.6194 57.1214 0.0000 0.0000 -220181.9030 0.0000 -220181.9030 -220181.9030 0.0000 18890.5021 -2280.1334 601161.1795 18890.5021 -2280.1334 PRESSURE: 1318 18930.4 -16.4239 131.299 -32.4364 18819.3 36.0405 93.4984 90.5864 18905.5 GPRESSURE: 1318 -2021.3 -41.3809 83.8614 -95.1234 -2300.75 61.837 45.0773 53.582 -2534.04 ENERGY: 1318 365.9229 751.0050 1684.9754 36.1740 -247336.1531 24445.6270 57.0711 0.0000 0.0000 -219995.3777 0.0000 -219995.3777 -219995.3777 0.0000 18885.0874 -2285.3630 601161.1795 18885.0874 -2285.3630 LINE MINIMIZER BRACKET: DX 0.00226885 0.00226885 DU -7.49533 186.525 DUDX -45633.8 39170.7 125067 PRESSURE: 1319 18938.6 -28.4126 116.319 -45.3122 18799.8 -3.53448 77.9196 52.1834 18937.9 GPRESSURE: 1319 -2007.15 -55.3674 74.3003 -96.4317 -2343.93 -0.243306 24.7108 25.3281 -2484.41 ENERGY: 1319 220.1061 693.3814 1680.3864 27.8836 -247269.9842 24388.7256 57.1865 0.0000 0.0000 -220202.3147 0.0000 -220202.3147 -220202.3147 0.0000 18892.1016 -2278.4997 601161.1795 18892.1016 -2278.4997 LINE MINIMIZER BRACKET: DX 0.00122266 0.00104619 DU -27.9069 20.4116 DUDX -45633.8 -152.365 39170.7 PRESSURE: 1320 18938.2 -27.972 116.761 -44.8437 18800.8 -2.49944 78.3802 53.1802 18936.9 GPRESSURE: 1320 -2009.92 -53.307 74.5341 -92.9412 -2351.61 -1.73868 25.7815 26.3826 -2489.81 TIMING: 1320 CPU: 4.66032, 0.00329656/step Wall: 4.66032, 0.00329656/step, 0.000622684 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 221.4641 693.8030 1680.4271 27.9744 -247272.9638 24389.9600 57.1788 0.0000 0.0000 -220202.1564 0.0000 -220202.1564 -220202.1564 0.0000 18891.9643 -2283.7766 601161.1795 18891.9643 -2283.7766 LINE MINIMIZER BRACKET: DX 0.00122266 0.000104619 DU -27.9069 0.158285 DUDX -45633.8 -152.365 3761.85 PRESSURE: 1321 18938.5 -28.364 116.355 -45.2606 18799.9 -3.43798 77.9585 52.2752 18937.8 GPRESSURE: 1321 -2009.33 -53.7824 74.2593 -93.0616 -2353.21 -3.44323 25.1956 25.6479 -2488.48 ENERGY: 1321 220.2324 693.4194 1680.3902 27.8922 -247270.3913 24388.8447 57.1857 0.0000 0.0000 -220202.4266 0.0000 -220202.4266 -220202.4266 0.0000 18892.0662 -2283.6705 601161.1795 18892.0662 -2283.6705 LINE MINIMIZER BRACKET: DX 1.04619e-05 9.41572e-05 DU -0.111981 0.270266 DUDX -152.365 238.988 3761.85 PRESSURE: 1322 18938.5 -28.3774 116.346 -45.2723 18799.9 -3.44799 77.9482 52.2644 18937.8 GPRESSURE: 1322 -2009.31 -53.7937 74.2556 -93.0676 -2353.22 -3.46257 25.1831 25.6361 -2488.45 ENERGY: 1322 220.2197 693.4156 1680.3898 27.8913 -247270.3132 24388.8336 57.1858 0.0000 0.0000 -220202.3774 0.0000 -220202.3774 -220202.3774 0.0000 18892.0753 -2283.6605 601161.1795 18892.0753 -2283.6605 LINE MINIMIZER BRACKET: DX 1.04619e-06 9.41572e-05 DU -0.049253 0.270266 DUDX 199.595 238.988 3761.85 PRESSURE: 1323 18938.5 -28.364 116.355 -45.2606 18799.9 -3.43801 77.9584 52.2753 18937.8 GPRESSURE: 1323 -2009.33 -53.7824 74.2589 -93.0616 -2353.21 -3.44328 25.1955 25.648 -2488.48 ENERGY: 1323 220.2324 693.4194 1680.3902 27.8922 -247270.3914 24388.8447 57.1857 0.0000 0.0000 -220202.4268 0.0000 -220202.4268 -220202.4268 0.0000 18892.0660 -2283.6706 601161.1795 18892.0660 -2283.6706 LINE MINIMIZER REDUCING GRADIENT FROM 52473.5 TO 52.4735 PRESSURE: 1324 18952.5 -33.7399 118.174 -50.1641 18753.5 -8.87232 80.2181 45.9238 18983.3 GPRESSURE: 1324 -2001.72 -64.257 66.1274 -109.465 -2417.6 -12.59 26.2096 20.0663 -2442.9 ENERGY: 1324 238.7161 707.8608 1681.0792 28.8857 -247336.3787 24412.3790 57.0084 0.0000 0.0000 -220210.4495 0.0000 -220210.4495 -220210.4495 0.0000 18896.4398 -2287.4054 601161.1795 18896.4398 -2287.4054 PRESSURE: 1325 18968.3 -41.2133 120.665 -57.1636 18700.1 -10.2262 83.1554 43.655 19025.8 GPRESSURE: 1325 -1989.58 -77.4184 59.3046 -128.164 -2487.25 -19.2704 28.7942 16.6946 -2400.96 ENERGY: 1325 358.1616 766.2508 1685.4108 36.0782 -247373.0912 24454.1769 56.9602 0.0000 0.0000 -220016.0527 0.0000 -220016.0527 -220016.0527 0.0000 18898.0711 -2292.5960 601161.1795 18898.0711 -2292.5960 LINE MINIMIZER BRACKET: DX 0.00205669 0.00205669 DU -8.02273 194.397 DUDX -52473.5 44896 144291 PRESSURE: 1326 18946 -31.0219 117.275 -47.6624 18775.7 -6.86803 79.1171 48.3501 18962.9 GPRESSURE: 1326 -2005.68 -59.0362 69.7725 -101.588 -2387.23 -8.68605 25.5711 22.3512 -2463.32 ENERGY: 1326 217.6840 695.7108 1680.2921 27.7085 -247309.5867 24399.4569 57.0739 0.0000 0.0000 -220231.6604 0.0000 -220231.6604 -220231.6604 0.0000 18894.8585 -2285.4085 601161.1795 18894.8585 -2285.4085 LINE MINIMIZER BRACKET: DX 0.00111055 0.00094614 DU -29.2337 21.2109 DUDX -52473.5 -244.983 44896 PRESSURE: 1327 18946.6 -31.2771 117.362 -47.8965 18773.6 -7.10215 79.2238 48.0735 18964.9 GPRESSURE: 1327 -2005.32 -59.5269 69.4024 -102.355 -2390.19 -9.09428 25.6216 22.1075 -2461.23 ENERGY: 1327 218.8249 696.4990 1680.3344 27.7686 -247312.5032 24400.5820 57.0662 0.0000 0.0000 -220231.4282 0.0000 -220231.4282 -220231.4282 0.0000 18895.0555 -2285.5822 601161.1795 18895.0555 -2285.5822 LINE MINIMIZER BRACKET: DX 0.00111055 9.4614e-05 DU -29.2337 0.232275 DUDX -52473.5 -244.983 4240.27 PRESSURE: 1328 18946.1 -31.0487 117.288 -47.6879 18775.5 -6.88364 79.1305 48.331 18963.1 GPRESSURE: 1328 -2005.65 -59.0859 69.7385 -101.668 -2387.5 -8.7182 25.5749 22.3356 -2463.11 ENERGY: 1328 217.7885 695.7854 1680.2960 27.7140 -247309.8669 24399.5689 57.0732 0.0000 0.0000 -220231.6410 0.0000 -220231.6410 -220231.6410 0.0000 18894.8863 -2285.4175 601161.1795 18894.8863 -2285.4175 LINE MINIMIZER BRACKET: DX 0.00111055 9.4614e-06 DU -29.2337 0.0194671 DUDX -52473.5 -244.983 203.247 PRESSURE: 1329 18946 -31.0259 117.276 -47.6676 18775.7 -6.86932 79.1176 48.3489 18962.9 GPRESSURE: 1329 -2005.69 -59.0395 69.7711 -101.601 -2387.25 -8.69013 25.571 22.3499 -2463.3 ENERGY: 1329 217.6943 695.7182 1680.2925 27.7090 -247309.6339 24399.4677 57.0739 0.0000 0.0000 -220231.6782 0.0000 -220231.6782 -220231.6782 0.0000 18894.8576 -2285.4132 601161.1795 18894.8576 -2285.4132 LINE MINIMIZER BRACKET: DX 9.4614e-07 8.51526e-06 DU -0.0178073 0.0372744 DUDX -244.983 -199.95 203.247 PRESSURE: 1330 18946 -31.0284 117.275 -47.6692 18775.7 -6.86712 79.1175 48.3514 18962.9 GPRESSURE: 1330 -2005.68 -59.0454 69.765 -101.606 -2387.28 -8.68702 25.569 22.355 -2463.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 217.7037 695.7249 1680.2929 27.7095 -247309.6786 24399.4741 57.0738 0.0000 0.0000 -220231.6998 0.0000 -220231.6998 -220231.6998 0.0000 18894.8564 -2285.4179 601161.1795 18894.8564 -2285.4179 LINE MINIMIZER BRACKET: DX 8.51526e-07 7.66374e-06 DU -0.0215276 0.058802 DUDX -199.95 -159.862 203.247 PRESSURE: 1331 18946 -31.0318 117.273 -47.672 18775.7 -6.86796 79.1152 48.3491 18962.9 GPRESSURE: 1331 -2005.66 -59.0512 69.7611 -101.612 -2387.29 -8.69139 25.5661 22.3515 -2463.27 ENERGY: 1331 217.7121 695.7309 1680.2932 27.7100 -247309.6629 24399.4885 57.0737 0.0000 0.0000 -220231.6546 0.0000 -220231.6546 -220231.6546 0.0000 18894.8683 -2285.4085 601161.1795 18894.8683 -2285.4085 LINE MINIMIZER BRACKET: DX 8.51526e-07 7.66374e-07 DU -0.0215276 0.0452197 DUDX -199.95 -159.862 -123.532 PRESSURE: 1332 18946 -31.0287 117.275 -47.6693 18775.7 -6.86725 79.1175 48.3512 18962.9 GPRESSURE: 1332 -2005.68 -59.0457 69.7654 -101.607 -2387.28 -8.68713 25.569 22.3548 -2463.29 ENERGY: 1332 217.7037 695.7249 1680.2929 27.7095 -247309.6791 24399.4741 57.0738 0.0000 0.0000 -220231.7002 0.0000 -220231.7002 -220231.7002 0.0000 18894.8566 -2285.4177 601161.1795 18894.8566 -2285.4177 LINE MINIMIZER REDUCING GRADIENT FROM 48653.7 TO 48.6537 PRESSURE: 1333 18971.2 -20.4714 112.976 -37.0127 18812.4 -21.979 75.6117 31.9096 18945.4 GPRESSURE: 1333 -1981.62 -56.2533 54.8496 -95.2323 -2359.62 -28.5117 19.7494 -1.08356 -2496.37 ENERGY: 1333 245.8717 704.8392 1681.4172 27.5602 -247377.0816 24423.4858 56.9410 0.0000 0.0000 -220236.9665 0.0000 -220236.9665 -220236.9665 0.0000 18909.6525 -2279.2035 601161.1795 18909.6525 -2279.2035 PRESSURE: 1334 18997 -15.6219 108.294 -32.0635 18839.2 -34.8076 71.7238 17.7519 18927 GPRESSURE: 1334 -1956.61 -58.6182 40.7102 -94.4302 -2340.94 -47.0203 14.0751 -23.2037 -2530.79 ENERGY: 1334 373.6791 761.4188 1686.2765 32.7023 -247416.0051 24464.4906 56.9492 0.0000 0.0000 -220040.4888 0.0000 -220040.4888 -220040.4888 0.0000 18921.0434 -2276.1161 601161.1795 18921.0434 -2276.1161 LINE MINIMIZER BRACKET: DX 0.00215956 0.00215956 DU -5.26625 196.478 DUDX -48653.7 43990.1 138389 PRESSURE: 1335 18959.3 -24.7811 115.056 -41.368 18796.3 -15.0751 77.3157 39.4422 18953.9 GPRESSURE: 1335 -1993.06 -56.915 61.8511 -97.5406 -2371.56 -19.2464 22.4973 9.89852 -2480.41 ENERGY: 1335 220.1780 694.5235 1680.4092 26.9708 -247348.6402 24410.1463 56.9863 0.0000 0.0000 -220259.4262 0.0000 -220259.4262 -220259.4262 0.0000 18903.1452 -2281.6741 601161.1795 18903.1452 -2281.6741 LINE MINIMIZER BRACKET: DX 0.0011365 0.00102307 DU -27.7259 22.4597 DUDX -48653.7 -184.19 43990.1 PRESSURE: 1336 18960.5 -24.2921 114.86 -40.8752 18798 -15.7799 77.1571 38.6751 18953.1 GPRESSURE: 1336 -1991.93 -56.7915 61.154 -97.2525 -2370.28 -20.1771 22.2284 8.79658 -2481.99 ENERGY: 1336 221.7433 695.0668 1680.4712 26.9757 -247351.8010 24411.3124 56.9804 0.0000 0.0000 -220259.2511 0.0000 -220259.2511 -220259.2511 0.0000 18903.8240 -2281.4010 601161.1795 18903.8240 -2281.4010 LINE MINIMIZER BRACKET: DX 0.0011365 0.000102307 DU -27.7259 0.175017 DUDX -48653.7 -184.19 4208.93 PRESSURE: 1337 18959.4 -24.7269 115.041 -41.3136 18796.5 -15.1458 77.3036 39.3658 18953.8 GPRESSURE: 1337 -1992.93 -56.898 61.788 -97.5064 -2371.41 -19.3396 22.4745 9.7911 -2480.56 ENERGY: 1337 220.3245 694.5730 1680.4151 26.9707 -247348.9345 24410.2633 56.9857 0.0000 0.0000 -220259.4022 0.0000 -220259.4022 -220259.4022 0.0000 18903.2229 -2281.6365 601161.1795 18903.2229 -2281.6365 LINE MINIMIZER BRACKET: DX 0.0011365 1.02307e-05 DU -27.7259 0.02397 DUDX -48653.7 -184.19 255.011 PRESSURE: 1338 18959.3 -24.7722 115.059 -41.3599 18796.3 -15.0791 77.3194 39.4387 18953.9 GPRESSURE: 1338 -1993.05 -56.9047 61.8498 -97.5369 -2371.53 -19.2556 22.5009 9.89082 -2480.43 ENERGY: 1338 220.1925 694.5284 1680.4098 26.9708 -247348.6854 24410.1596 56.9863 0.0000 0.0000 -220259.4380 0.0000 -220259.4380 -220259.4380 0.0000 18903.1513 -2281.6725 601161.1795 18903.1513 -2281.6725 LINE MINIMIZER BRACKET: DX 1.02307e-06 9.20762e-06 DU -0.0118375 0.0358075 DUDX -184.19 -140.144 255.011 PRESSURE: 1339 18959.3 -24.7621 115.055 -41.349 18796.3 -15.0831 77.3157 39.4331 18953.9 GPRESSURE: 1339 -1993.04 -56.8995 61.8375 -97.5282 -2371.52 -19.2603 22.4959 9.88422 -2480.45 ENERGY: 1339 220.2056 694.5328 1680.4103 26.9708 -247348.7141 24410.1704 56.9862 0.0000 0.0000 -220259.4379 0.0000 -220259.4379 -220259.4379 0.0000 18903.1578 -2281.6688 601161.1795 18903.1578 -2281.6688 LINE MINIMIZER BRACKET: DX 1.02307e-06 9.20762e-07 DU -0.0118375 5.57904e-05 DUDX -184.19 -140.144 -100.517 PRESSURE: 1340 18959.3 -24.7728 115.057 -41.36 18796.3 -15.0807 77.3202 39.4376 18953.9 GPRESSURE: 1340 -1990.49 -55.0155 61.2646 -96.1339 -2373.2 -18.6275 22.4329 10.6085 -2478.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 220.1925 694.5284 1680.4098 26.9708 -247348.6923 24410.1600 56.9863 0.0000 0.0000 -220259.4445 0.0000 -220259.4445 -220259.4445 0.0000 18903.1521 -2280.5778 601161.1795 18903.1521 -2280.5778 LINE MINIMIZER REDUCING GRADIENT FROM 43833.2 TO 43.8332 PRESSURE: 1341 18957.3 -29.785 116.766 -46.4337 18795.6 -7.72228 79.8233 45.2978 18988.9 GPRESSURE: 1341 -1999.65 -59.3654 66.142 -98.5622 -2373.4 -1.52243 35.2019 25.7518 -2437.92 ENERGY: 1341 234.9651 704.8095 1680.5629 27.6346 -247407.9635 24430.8198 56.9079 0.0000 0.0000 -220272.2637 0.0000 -220272.2637 -220272.2637 0.0000 18913.9378 -2270.3203 601161.1795 18913.9378 -2270.3203 PRESSURE: 1342 18955.5 -36.03 121.029 -52.7387 18789.2 1.74682 84.8811 53.2694 19021.5 GPRESSURE: 1342 -2006.87 -64.6717 73.2536 -101.861 -2377.46 16.0749 50.2148 41.6234 -2401.01 ENERGY: 1342 324.1697 759.5212 1684.6682 33.8959 -247441.9476 24466.1943 56.9482 0.0000 0.0000 -220116.5501 0.0000 -220116.5501 -220116.5501 0.0000 18922.0598 -2261.7802 601161.1795 18922.0598 -2261.7802 LINE MINIMIZER BRACKET: DX 0.00220489 0.00220489 DU -12.8191 155.714 DUDX -43833.2 32422.9 109614 PRESSURE: 1343 18958.1 -27.5218 115.759 -44.1447 18796.7 -11.0528 78.479 42.6031 18974.5 GPRESSURE: 1343 -1995.92 -57.4172 63.7761 -97.4132 -2372.72 -8.81464 29.493 19.2709 -2454.41 ENERGY: 1343 219.6920 694.9385 1679.9720 26.6119 -247385.8581 24420.3821 56.9266 0.0000 0.0000 -220287.3350 0.0000 -220287.3350 -220287.3350 0.0000 18909.7597 -2274.3507 601161.1795 18909.7597 -2274.3507 LINE MINIMIZER BRACKET: DX 0.00127007 0.000934815 DU -27.8905 15.0713 DUDX -43833.2 -99.6247 32422.9 PRESSURE: 1344 18958.1 -27.7369 115.84 -44.362 18796.6 -10.7451 78.5931 42.8465 18975.9 GPRESSURE: 1344 -1996.3 -57.605 63.9912 -97.5195 -2372.76 -8.10008 30.0441 19.9055 -2452.73 ENERGY: 1344 220.6196 695.5592 1679.9959 26.6662 -247388.2800 24421.3189 56.9238 0.0000 0.0000 -220287.1965 0.0000 -220287.1965 -220287.1965 0.0000 18910.2050 -2273.9283 601161.1795 18910.2050 -2273.9283 LINE MINIMIZER BRACKET: DX 0.00127007 9.34815e-05 DU -27.8905 0.138504 DUDX -43833.2 -99.6247 3140.51 PRESSURE: 1345 18958.1 -27.5484 115.771 -44.1698 18796.6 -11.0197 78.4917 42.6281 18974.6 GPRESSURE: 1345 -1995.97 -57.4393 63.8009 -97.4306 -2372.75 -8.74284 29.549 19.3344 -2454.23 ENERGY: 1345 219.7787 694.9969 1679.9740 26.6169 -247386.1337 24420.4781 56.9263 0.0000 0.0000 -220287.3628 0.0000 -220287.3628 -220287.3628 0.0000 18909.7996 -2274.3142 601161.1795 18909.7996 -2274.3142 LINE MINIMIZER BRACKET: DX 9.34815e-06 8.41334e-05 DU -0.0277819 0.166286 DUDX -99.6247 224.145 3140.51 PRESSURE: 1346 18958.1 -27.5402 115.768 -44.1631 18796.7 -11.0274 78.4904 42.6212 18974.6 GPRESSURE: 1346 -1995.96 -57.4334 63.7958 -97.4213 -2372.74 -8.75204 29.5441 19.3223 -2454.25 ENERGY: 1346 219.7700 694.9911 1679.9738 26.6164 -247386.0972 24420.4690 56.9263 0.0000 0.0000 -220287.3507 0.0000 -220287.3507 -220287.3507 0.0000 18909.7948 -2274.3179 601161.1795 18909.7948 -2274.3179 LINE MINIMIZER BRACKET: DX 9.34815e-07 8.41334e-05 DU -0.0120908 0.166286 DUDX 191.86 224.145 3140.51 PRESSURE: 1347 18958.1 -27.5483 115.771 -44.1698 18796.6 -11.0196 78.4917 42.6283 18974.6 GPRESSURE: 1347 -1995.97 -57.4392 63.8008 -97.4306 -2372.75 -8.74272 29.5491 19.3346 -2454.23 ENERGY: 1347 219.7787 694.9969 1679.9740 26.6169 -247386.1337 24420.4781 56.9263 0.0000 0.0000 -220287.3628 0.0000 -220287.3628 -220287.3628 0.0000 18909.7995 -2274.3142 601161.1795 18909.7995 -2274.3142 LINE MINIMIZER REDUCING GRADIENT FROM 44076.8 TO 44.0768 PRESSURE: 1348 18982 -28.641 103.252 -45.2007 18812.3 -7.74041 66.72 44.4072 18936.2 GPRESSURE: 1348 -1975.64 -58.4297 54.8754 -93.3452 -2354.55 -6.99878 14.7116 15.9719 -2508.02 ENERGY: 1348 225.1593 706.8044 1680.7613 27.9692 -247439.6329 24439.0135 56.8255 0.0000 0.0000 -220303.0997 0.0000 -220303.0997 -220303.0997 0.0000 18910.1941 -2279.4046 601161.1795 18910.1941 -2279.4046 PRESSURE: 1349 19007.9 -30.5067 91.7281 -47.0056 18824.5 1.21761 55.9429 51.8599 18893.3 GPRESSURE: 1349 -1952.67 -60.2513 46.5317 -90.3009 -2339.3 -1.7986 0.181396 16.2191 -2566.59 ENERGY: 1349 301.5499 753.2572 1683.8055 32.8841 -247470.2722 24470.4097 56.8379 0.0000 0.0000 -220171.5279 0.0000 -220171.5279 -220171.5279 0.0000 18908.5833 -2286.1847 601161.1795 18908.5833 -2286.1847 LINE MINIMIZER BRACKET: DX 0.00201629 0.00201629 DU -15.737 131.572 DUDX -44076.8 28623.7 102062 PRESSURE: 1350 18972.4 -28.108 108.05 -44.6928 18806.6 -9.71082 71.225 43.0253 18951.9 GPRESSURE: 1350 -1983.88 -57.959 58.2945 -94.85 -2361.34 -8.11005 20.5254 16.8775 -2486.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350 214.5082 698.0573 1680.1807 27.0214 -247421.2878 24430.2877 56.8516 0.0000 0.0000 -220314.3809 0.0000 -220314.3809 -220314.3809 0.0000 18910.3304 -2277.1473 601161.1795 18910.3304 -2277.1473 LINE MINIMIZER BRACKET: DX 0.00122414 0.000792147 DU -27.0181 11.2812 DUDX -44076.8 -79.5474 28623.7 PRESSURE: 1351 18973.4 -28.1567 107.571 -44.7393 18807.2 -9.54824 70.7733 43.1296 18950.4 GPRESSURE: 1351 -1983.08 -58.006 57.9579 -94.6912 -2360.63 -8.01764 19.9461 16.7679 -2488.35 ENERGY: 1351 215.0770 698.6900 1680.2227 27.0916 -247423.2480 24431.0727 56.8482 0.0000 0.0000 -220314.2459 0.0000 -220314.2459 -220314.2459 0.0000 18910.3375 -2277.3557 601161.1795 18910.3375 -2277.3557 LINE MINIMIZER BRACKET: DX 0.00122414 7.92147e-05 DU -27.0181 0.135038 DUDX -44076.8 -79.5474 2781.35 PRESSURE: 1352 18972.5 -28.1186 108.002 -44.7043 18806.7 -9.6945 71.1787 43.0357 18951.8 GPRESSURE: 1352 -1983.81 -57.9715 58.2607 -94.8378 -2361.26 -8.10256 20.4639 16.8669 -2486.43 ENERGY: 1352 214.5601 698.1182 1680.1847 27.0282 -247421.4845 24430.3640 56.8513 0.0000 0.0000 -220314.3780 0.0000 -220314.3780 -220314.3780 0.0000 18910.3337 -2277.1657 601161.1795 18910.3337 -2277.1657 LINE MINIMIZER BRACKET: DX 0.00122414 7.92147e-06 DU -27.0181 0.00292823 DUDX -44076.8 -79.5474 206.842 PRESSURE: 1353 18972.5 -28.1125 108.043 -44.6971 18806.6 -9.71364 71.2178 43.0226 18951.9 GPRESSURE: 1353 -1983.88 -57.9646 58.2901 -94.852 -2361.33 -8.11686 20.517 16.8718 -2486.24 ENERGY: 1353 214.5134 698.0634 1680.1811 27.0221 -247421.3081 24430.2933 56.8516 0.0000 0.0000 -220314.3833 0.0000 -220314.3833 -220314.3833 0.0000 18910.3292 -2277.1509 601161.1795 18910.3292 -2277.1509 LINE MINIMIZER BRACKET: DX 7.92147e-07 7.12932e-06 DU -0.00237584 0.00530407 DUDX -79.5474 -50.9143 206.842 PRESSURE: 1354 18972.5 -28.1163 108.043 -44.7013 18806.6 -9.70763 71.2176 43.0283 18951.9 GPRESSURE: 1354 -1983.88 -57.9689 58.2901 -94.8528 -2361.32 -8.10828 20.5138 16.876 -2486.27 ENERGY: 1354 214.5180 698.0688 1680.1814 27.0227 -247421.3264 24430.3012 56.8516 0.0000 0.0000 -220314.3826 0.0000 -220314.3826 -220314.3826 0.0000 18910.3283 -2277.1547 601161.1795 18910.3283 -2277.1547 LINE MINIMIZER BRACKET: DX 7.92147e-07 7.12932e-07 DU -0.00237584 0.000631744 DUDX -79.5474 -50.9143 -25.1702 PRESSURE: 1355 18972.5 -28.1126 108.043 -44.697 18806.6 -9.71368 71.2178 43.0226 18951.9 GPRESSURE: 1355 -1983.88 -57.9647 58.2901 -94.8518 -2361.33 -8.1169 20.5169 16.8718 -2486.25 ENERGY: 1355 214.5134 698.0634 1680.1811 27.0221 -247421.3079 24430.2933 56.8516 0.0000 0.0000 -220314.3831 0.0000 -220314.3831 -220314.3831 0.0000 18910.3290 -2277.1510 601161.1795 18910.3290 -2277.1510 LINE MINIMIZER REDUCING GRADIENT FROM 49130.3 TO 49.1303 PRESSURE: 1356 18981.6 -36.8346 108.813 -53.2398 18805.3 -12.8253 72.9667 38.2925 19009.7 GPRESSURE: 1356 -1989.05 -65.158 63.5874 -102.317 -2374.92 -27.7674 16.1303 4.55464 -2428.34 ENERGY: 1356 230.3003 703.2343 1680.2785 26.9322 -247477.6360 24445.8430 56.7170 0.0000 0.0000 -220334.3307 0.0000 -220334.3307 -220334.3307 0.0000 18932.1874 -2264.1016 601161.1795 18932.1874 -2264.1016 PRESSURE: 1357 18992.5 -44.8281 108.834 -61.0534 18801 -12.7965 73.9713 36.6998 19064.2 GPRESSURE: 1357 -1991.53 -72.1076 67.529 -109.464 -2390.55 -45.7372 10.81 -6.34333 -2375.32 ENERGY: 1357 310.8963 734.8432 1682.6472 30.3217 -247513.1091 24472.9618 56.6684 0.0000 0.0000 -220224.7705 0.0000 -220224.7705 -220224.7705 0.0000 18952.5939 -2252.4655 601161.1795 18952.5939 -2252.4655 LINE MINIMIZER BRACKET: DX 0.00171255 0.00171255 DU -19.9476 109.56 DUDX -49130.3 26010.3 101765 PRESSURE: 1358 18978.3 -33.9054 108.645 -50.3726 18806.1 -12.1138 72.4607 39.5647 18990.1 GPRESSURE: 1358 -1987.51 -62.7249 61.8984 -99.7877 -2369.93 -21.1243 17.7715 8.66313 -2447.74 ENERGY: 1358 217.5359 698.4161 1679.9825 26.5816 -247460.4964 24439.2255 56.7537 0.0000 0.0000 -220342.0011 0.0000 -220342.0011 -220342.0011 0.0000 18924.8480 -2268.3939 601161.1795 18924.8480 -2268.3939 LINE MINIMIZER BRACKET: DX 0.00112112 0.000591423 DU -27.6179 7.67037 DUDX -49130.3 -67.5299 26010.3 PRESSURE: 1359 18978.6 -34.203 108.669 -50.6627 18806.1 -12.2075 72.5189 39.4117 18992.1 GPRESSURE: 1359 -1987.67 -62.9744 62.0726 -100.042 -2370.4 -21.8006 17.6186 8.23855 -2445.78 ENERGY: 1359 218.4638 698.7529 1679.9997 26.5980 -247462.3027 24439.8302 56.7496 0.0000 0.0000 -220341.9085 0.0000 -220341.9085 -220341.9085 0.0000 18925.5977 -2267.9486 601161.1795 18925.5977 -2267.9486 LINE MINIMIZER BRACKET: DX 0.00112112 5.91423e-05 DU -27.6179 0.092525 DUDX -49130.3 -67.5299 2532.33 PRESSURE: 1360 18978.3 -33.9367 108.646 -50.4041 18806.1 -12.1232 72.466 39.5466 18990.3 GPRESSURE: 1360 -1981.87 -66.9601 61.9581 -102.921 -2370.62 -22.0522 17.6234 7.35413 -2446.11 TIMING: 1360 CPU: 4.79209, 0.00329429/step Wall: 4.79209, 0.00329429/step, 0.000585652 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 217.6253 698.4483 1679.9841 26.5830 -247460.6460 24439.2864 56.7533 0.0000 0.0000 -220341.9656 0.0000 -220341.9656 -220341.9656 0.0000 18924.9301 -2266.1981 601161.1795 18924.9301 -2266.1981 LINE MINIMIZER BRACKET: DX 0.00112112 5.91423e-06 DU -27.6179 0.0355087 DUDX -49130.3 -67.5299 192.67 PRESSURE: 1361 18978.3 -33.9103 108.641 -50.3782 18806.1 -12.1141 72.4577 39.5623 18990.2 GPRESSURE: 1361 -1981.86 -66.9367 61.9413 -102.898 -2370.59 -21.9871 17.6357 7.39083 -2446.28 ENERGY: 1361 217.5448 698.4193 1679.9827 26.5817 -247460.5012 24439.2300 56.7537 0.0000 0.0000 -220341.9890 0.0000 -220341.9890 -220341.9890 0.0000 18924.8584 -2266.2418 601161.1795 18924.8584 -2266.2418 LINE MINIMIZER BRACKET: DX 0.00112112 5.91423e-07 DU -27.6179 0.012081 DUDX -49130.3 -67.5299 -41.406 PRESSURE: 1362 18978.3 -33.9045 108.644 -50.3727 18806.1 -12.114 72.4603 39.5643 18990.1 GPRESSURE: 1362 -1981.86 -66.9328 61.9425 -102.893 -2370.58 -21.9827 17.6382 7.3958 -2446.31 ENERGY: 1362 217.5359 698.4161 1679.9825 26.5816 -247460.5012 24439.2255 56.7537 0.0000 0.0000 -220342.0058 0.0000 -220342.0058 -220342.0058 0.0000 18924.8476 -2266.2499 601161.1795 18924.8476 -2266.2499 LINE MINIMIZER REDUCING GRADIENT FROM 50718.8 TO 50.7188 PRESSURE: 1363 18987 -25.8947 113.942 -42.0302 18833.6 -4.89511 78.9594 45.1547 18993.2 GPRESSURE: 1363 -1988.74 -54.5771 75.162 -88.5417 -2349.9 -11.6974 17.7754 9.13303 -2453.86 ENERGY: 1363 229.2983 697.9415 1680.2109 27.1687 -247514.6793 24458.4534 56.6182 0.0000 0.0000 -220364.9884 0.0000 -220364.9884 -220364.9884 0.0000 18937.9342 -2264.1691 601161.1795 18937.9342 -2264.1691 PRESSURE: 1364 18998.1 -18.3355 118.747 -34.1373 18856.8 5.74142 84.9647 54.1674 18994.1 GPRESSURE: 1364 -1991.82 -43.7003 88.6055 -75.8351 -2332.24 0.669138 18.1085 12.7465 -2463.93 ENERGY: 1364 291.9574 725.1361 1682.9249 31.7439 -247550.0162 24488.0788 56.5557 0.0000 0.0000 -220273.6195 0.0000 -220273.6195 -220273.6195 0.0000 18949.6648 -2262.6638 601161.1795 18949.6648 -2262.6638 LINE MINIMIZER BRACKET: DX 0.00157828 0.00157828 DU -22.9825 91.3689 DUDX -50718.8 21520.5 93917.6 PRESSURE: 1365 18984.2 -28.2299 112.403 -44.4623 18825.9 -7.43059 77.0614 43.1076 18992.5 GPRESSURE: 1365 -1987.06 -58.1283 71.1659 -92.6563 -2355.74 -15.012 17.7182 8.40393 -2451.3 ENERGY: 1365 220.4461 695.1610 1679.8815 26.5763 -247500.5094 24451.6776 56.6510 0.0000 0.0000 -220370.1159 0.0000 -220370.1159 -220370.1159 0.0000 18934.1863 -2264.6980 601161.1795 18934.1863 -2264.6980 LINE MINIMIZER BRACKET: DX 0.00110761 0.000470666 DU -28.1101 5.12758 DUDX -50718.8 -72.5527 21520.5 PRESSURE: 1366 18984.4 -27.9972 112.56 -44.2218 18826.7 -7.18574 77.2558 43.3027 18992.6 GPRESSURE: 1366 -1987.23 -57.7724 71.5671 -92.2438 -2355.12 -14.6808 17.7233 8.47136 -2451.54 ENERGY: 1366 221.1269 695.3267 1679.9045 26.6194 -247501.9674 24452.3140 56.6474 0.0000 0.0000 -220370.0284 0.0000 -220370.0284 -220370.0284 0.0000 18934.5740 -2264.6332 601161.1795 18934.5740 -2264.6332 LINE MINIMIZER BRACKET: DX 0.00110761 4.70666e-05 DU -28.1101 0.0875705 DUDX -50718.8 -72.5527 2082.86 PRESSURE: 1367 18984.2 -28.2041 112.415 -44.4376 18825.9 -7.40818 77.0787 43.1229 18992.6 GPRESSURE: 1367 -1987.08 -58.092 71.2038 -92.6151 -2355.67 -14.9811 17.7141 8.40579 -2451.32 ENERGY: 1367 220.5121 695.1765 1679.8837 26.5804 -247500.6534 24451.7418 56.6507 0.0000 0.0000 -220370.1082 0.0000 -220370.1082 -220370.1082 0.0000 18934.2253 -2264.6923 601161.1795 18934.2253 -2264.6923 LINE MINIMIZER BRACKET: DX 0.00110761 4.70666e-06 DU -28.1101 0.00770327 DUDX -50718.8 -72.5527 143.117 PRESSURE: 1368 18984.2 -28.2296 112.407 -44.4622 18825.9 -7.42529 77.0674 43.1119 18992.5 GPRESSURE: 1368 -1987.06 -58.1282 71.1718 -92.6534 -2355.73 -15.0068 17.72 8.40673 -2451.3 ENERGY: 1368 220.4527 695.1625 1679.8817 26.5767 -247500.5114 24451.6825 56.6510 0.0000 0.0000 -220370.1043 0.0000 -220370.1043 -220370.1043 0.0000 18934.1898 -2264.6979 601161.1795 18934.1898 -2264.6979 LINE MINIMIZER BRACKET: DX 0.00110761 4.70666e-07 DU -28.1101 0.01162 DUDX -50718.8 -72.5527 -50.8835 PRESSURE: 1369 18984.2 -28.23 112.403 -44.4622 18825.9 -7.43078 77.0614 43.1073 18992.5 GPRESSURE: 1369 -1987.06 -58.1285 71.166 -92.6562 -2355.74 -15.0122 17.7182 8.40369 -2451.3 ENERGY: 1369 220.4461 695.1610 1679.8815 26.5763 -247500.5075 24451.6776 56.6510 0.0000 0.0000 -220370.1140 0.0000 -220370.1140 -220370.1140 0.0000 18934.1860 -2264.6983 601161.1795 18934.1860 -2264.6983 LINE MINIMIZER REDUCING GRADIENT FROM 42608.4 TO 42.6084 PRESSURE: 1370 18999.5 -32.8653 111.293 -48.3889 18809.2 3.36511 76.9995 52.6179 18972.8 GPRESSURE: 1370 -1971.2 -63.0134 71.0337 -89.73 -2374.08 -0.0478835 18.0202 21.8137 -2475.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 223.0410 701.3711 1679.2378 28.2212 -247549.4393 24471.1071 56.5460 0.0000 0.0000 -220389.9151 0.0000 -220389.9151 -220389.9151 0.0000 18927.2053 -2273.5922 601161.1795 18927.2053 -2273.5922 PRESSURE: 1371 19015.1 -38.156 110.258 -52.9695 18787.6 15.6318 77.0147 63.5979 18951.9 GPRESSURE: 1371 -1954.86 -67.895 70.9576 -86.8377 -2395.98 15.6191 18.521 35.9329 -2501.3 ENERGY: 1371 280.0936 735.9213 1680.7201 32.7983 -247581.0827 24499.6298 56.5237 0.0000 0.0000 -220295.3959 0.0000 -220295.3959 -220295.3959 0.0000 18918.2074 -2284.0505 601161.1795 18918.2074 -2284.0505 LINE MINIMIZER BRACKET: DX 0.00179345 0.00179345 DU -19.8011 94.5192 DUDX -42608.4 20642.2 84695.8 PRESSURE: 1372 18994.5 -31.2711 111.634 -47.0269 18815.3 -0.318288 76.9993 49.3524 18979.4 GPRESSURE: 1372 -1976.38 -61.4296 71.0609 -90.6831 -2367.68 -4.99067 17.8994 17.3684 -2467.39 ENERGY: 1372 216.2255 696.2426 1679.2126 27.3486 -247535.3435 24463.8331 56.5711 0.0000 0.0000 -220395.9100 0.0000 -220395.9100 -220395.9100 0.0000 18929.7377 -2270.4840 601161.1795 18929.7377 -2270.4840 LINE MINIMIZER BRACKET: DX 0.00120921 0.000584239 DU -25.796 5.99494 DUDX -42608.4 -82.7969 20642.2 PRESSURE: 1373 18995 -31.4311 111.601 -47.1632 18814.7 0.0379411 77.0014 49.6657 18978.8 GPRESSURE: 1373 -1975.88 -61.5903 71.0565 -90.5954 -2368.31 -4.50012 17.9156 17.8028 -2468.2 ENERGY: 1373 216.6469 696.6184 1679.2049 27.4214 -247536.8840 24464.5130 56.5682 0.0000 0.0000 -220395.9112 0.0000 -220395.9112 -220395.9112 0.0000 18929.4867 -2270.7950 601161.1795 18929.4867 -2270.7950 LINE MINIMIZER BRACKET: DX 5.84239e-05 0.000525815 DU -0.00120151 5.99614 DUDX -82.7969 1982.88 20642.2 LINE MINIMIZER REDUCING GRADIENT FROM 45213.6 TO 45.2136 PRESSURE: 1374 19000.5 -34.8447 101.925 -49.6178 18839.2 3.73486 68.4135 52.1597 19006.2 GPRESSURE: 1374 -1968.01 -68.0386 55.4736 -87.6024 -2341.46 -5.6668 6.05555 6.09403 -2442.38 ENERGY: 1374 226.6985 698.2371 1678.3426 27.4041 -247587.3579 24482.3631 56.4611 0.0000 0.0000 -220417.8515 0.0000 -220417.8515 -220417.8515 0.0000 18948.6471 -2250.6155 601161.1795 18948.6471 -2250.6155 PRESSURE: 1375 19006.6 -39.6959 92.7501 -53.5108 18860.4 8.71456 60.3271 55.9357 19032.9 GPRESSURE: 1375 -1958.52 -75.9424 40.1193 -86.1829 -2317.7 -6.797 -5.36204 -5.65595 -2417.18 ENERGY: 1375 287.1599 718.0751 1679.1940 30.2082 -247621.2593 24508.7863 56.4246 0.0000 0.0000 -220341.4111 0.0000 -220341.4111 -220341.4111 0.0000 18966.6509 -2231.1325 601161.1795 18966.6509 -2231.1325 LINE MINIMIZER BRACKET: DX 0.00156591 0.00156591 DU -21.9402 76.4403 DUDX -45213.6 17263 80409.3 PRESSURE: 1376 18999 -33.7549 104.541 -48.7929 18832.8 2.58391 70.7304 51.341 18998.8 GPRESSURE: 1376 -1970.32 -66.1152 59.7608 -88.2784 -2348.57 -5.34865 9.30515 9.34869 -2449.39 ENERGY: 1376 218.8743 695.9393 1678.4158 27.1432 -247575.0420 24476.6239 56.4836 0.0000 0.0000 -220421.5620 0.0000 -220421.5620 -220421.5620 0.0000 18943.5011 -2256.0941 601161.1795 18943.5011 -2256.0941 LINE MINIMIZER BRACKET: DX 0.00113373 0.000432182 DU -25.6508 3.71053 DUDX -45213.6 -80.7498 17263 PRESSURE: 1377 18999.1 -33.8637 104.278 -48.8757 18833.4 2.70371 70.4969 51.4296 18999.5 GPRESSURE: 1377 -1970.08 -66.3072 59.3347 -88.2096 -2347.86 -5.37378 8.98267 9.04032 -2448.69 ENERGY: 1377 219.4832 696.1045 1678.4026 27.1596 -247576.3288 24477.1640 56.4811 0.0000 0.0000 -220421.5338 0.0000 -220421.5338 -220421.5338 0.0000 18944.0206 -2255.5428 601161.1795 18944.0206 -2255.5428 LINE MINIMIZER BRACKET: DX 0.00113373 4.32182e-05 DU -25.6508 0.0282304 DUDX -45213.6 -80.7498 1648.49 PRESSURE: 1378 18999 -33.7719 104.518 -48.8072 18832.8 2.59422 70.7085 51.3504 18998.8 GPRESSURE: 1378 -1970.29 -66.1382 59.7239 -88.2764 -2348.51 -5.35616 9.27746 9.32205 -2449.32 ENERGY: 1378 218.9335 695.9552 1678.4144 27.1447 -247575.1803 24476.6733 56.4833 0.0000 0.0000 -220421.5759 0.0000 -220421.5759 -220421.5759 0.0000 18943.5507 -2256.0412 601161.1795 18943.5507 -2256.0412 LINE MINIMIZER BRACKET: DX 4.32182e-06 3.88964e-05 DU -0.013902 0.0421324 DUDX -80.7498 92.279 1648.49 PRESSURE: 1379 18999 -33.7698 104.516 -48.8057 18832.8 2.59321 70.7061 51.3465 18998.8 GPRESSURE: 1379 -1970.3 -66.1339 59.7228 -88.2778 -2348.51 -5.35472 9.27406 9.31952 -2449.34 ENERGY: 1379 218.9275 695.9536 1678.4145 27.1446 -247575.1749 24476.6637 56.4834 0.0000 0.0000 -220421.5876 0.0000 -220421.5876 -220421.5876 0.0000 18943.5408 -2256.0518 601161.1795 18943.5408 -2256.0518 LINE MINIMIZER BRACKET: DX 3.88964e-06 4.32182e-07 DU -0.0256288 0.0117269 DUDX -80.7498 74.9345 92.279 PRESSURE: 1380 18999 -33.7669 104.518 -48.8032 18832.8 2.59329 70.7081 51.3484 18998.8 GPRESSURE: 1380 -1971.07 -67.6263 60.4619 -90.794 -2341.55 -2.53766 10.4538 11.8146 -2448.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 218.9222 695.9521 1678.4146 27.1444 -247575.1969 24476.6633 56.4834 0.0000 0.0000 -220421.6168 0.0000 -220421.6168 -220421.6168 0.0000 18943.5323 -2253.8346 601161.1795 18943.5323 -2253.8346 LINE MINIMIZER BRACKET: DX 3.50068e-06 3.88964e-07 DU -0.0548454 0.0292166 DUDX -80.7498 59.2271 74.9345 PRESSURE: 1381 18999 -33.7635 104.516 -48.7992 18832.8 2.59363 70.7051 51.3492 18998.8 GPRESSURE: 1381 -1971.07 -67.6221 60.4591 -90.7901 -2341.55 -2.53368 10.4485 11.8188 -2448.89 ENERGY: 1381 218.9174 695.9508 1678.4148 27.1443 -247575.1809 24476.6603 56.4834 0.0000 0.0000 -220421.6099 0.0000 -220421.6099 -220421.6099 0.0000 18943.5309 -2253.8360 601161.1795 18943.5309 -2253.8360 LINE MINIMIZER BRACKET: DX 3.50068e-07 3.88964e-07 DU -0.00692598 0.0292166 DUDX 45.4352 59.2271 74.9345 PRESSURE: 1382 18999 -33.7669 104.518 -48.8033 18832.8 2.59303 70.7081 51.3484 18998.8 GPRESSURE: 1382 -1971.07 -67.6262 60.4617 -90.7941 -2341.55 -2.5379 10.4538 11.8146 -2448.89 ENERGY: 1382 218.9222 695.9521 1678.4146 27.1444 -247575.1978 24476.6633 56.4834 0.0000 0.0000 -220421.6177 0.0000 -220421.6177 -220421.6177 0.0000 18943.5323 -2253.8346 601161.1795 18943.5323 -2253.8346 LINE MINIMIZER REDUCING GRADIENT FROM 51488.3 TO 51.4883 PRESSURE: 1383 19018.6 -40.7151 105.844 -54.8571 18838.9 -11.147 73.4481 36.0795 18990.7 GPRESSURE: 1383 -1952.91 -73.942 65.827 -98.7434 -2345.67 -22.3149 13.2085 -12.6406 -2462.46 ENERGY: 1383 225.5306 696.6675 1679.3411 26.8503 -247630.2939 24498.0688 56.3798 0.0000 0.0000 -220447.4559 0.0000 -220447.4559 -220447.4559 0.0000 18949.4150 -2253.6819 601161.1795 18949.4150 -2253.6819 PRESSURE: 1384 19039.2 -48.3896 106.66 -61.6373 18842 -23.5904 75.6803 22.1069 18981.8 GPRESSURE: 1384 -1932.5 -81.1001 70.6164 -107.753 -2351.78 -41.7272 15.5478 -36.7657 -2476.99 ENERGY: 1384 273.8546 720.8932 1682.2864 29.8022 -247668.6474 24528.2337 56.3484 0.0000 0.0000 -220377.2289 0.0000 -220377.2289 -220377.2289 0.0000 18954.3281 -2253.7564 601161.1795 18954.3281 -2253.7564 LINE MINIMIZER BRACKET: DX 0.0014275 0.0014275 DU -25.8382 70.227 DUDX -51488.3 15442.6 83287.8 PRESSURE: 1385 19014 -39.0573 105.579 -53.4046 18837.8 -8.0972 72.8588 39.481 18992.7 GPRESSURE: 1385 -1957.27 -72.4191 64.6338 -96.8156 -2344.5 -17.7827 12.6091 -7.02918 -2459.23 ENERGY: 1385 220.3246 694.4096 1678.9468 26.6222 -247619.0609 24492.4024 56.3972 0.0000 0.0000 -220449.9581 0.0000 -220449.9581 -220449.9581 0.0000 18948.1693 -2253.6692 601161.1795 18948.1693 -2253.6692 LINE MINIMIZER BRACKET: DX 0.0010989 0.000328598 DU -28.3404 2.50221 DUDX -51488.3 -66.6758 15442.6 PRESSURE: 1386 19014.5 -39.2162 105.611 -53.5429 18837.9 -8.40442 72.9223 39.1404 18992.5 GPRESSURE: 1386 -1956.83 -72.5627 64.7554 -97.0017 -2344.61 -18.2364 12.6771 -7.58883 -2459.56 ENERGY: 1386 220.7457 694.5785 1678.9814 26.6371 -247620.2153 24492.9471 56.3953 0.0000 0.0000 -220449.9303 0.0000 -220449.9303 -220449.9303 0.0000 18948.2974 -2253.6697 601161.1795 18948.2974 -2253.6697 LINE MINIMIZER BRACKET: DX 0.0010989 3.28598e-05 DU -28.3404 0.0277454 DUDX -51488.3 -66.6758 1480.02 PRESSURE: 1387 19014.1 -39.0686 105.58 -53.4135 18837.8 -8.12478 72.8618 39.4488 18992.7 GPRESSURE: 1387 -1957.22 -72.4285 64.6428 -96.8274 -2344.52 -17.8252 12.6151 -7.08636 -2459.25 ENERGY: 1387 220.3657 694.4259 1678.9502 26.6236 -247619.1403 24492.4555 56.3970 0.0000 0.0000 -220449.9223 0.0000 -220449.9223 -220449.9223 0.0000 18948.1889 -2253.6619 601161.1795 18948.1889 -2253.6619 LINE MINIMIZER BRACKET: DX 0.0010989 3.28598e-06 DU -28.3404 0.0357625 DUDX -51488.3 -66.6758 87.8002 PRESSURE: 1388 19014 -39.054 105.578 -53.4007 18837.8 -8.09948 72.8579 39.476 18992.7 GPRESSURE: 1388 -1957.27 -72.4127 64.6338 -96.8114 -2344.51 -17.784 12.6087 -7.03534 -2459.24 ENERGY: 1388 220.3287 694.4112 1678.9472 26.6223 -247619.0691 24492.4080 56.3972 0.0000 0.0000 -220449.9544 0.0000 -220449.9544 -220449.9544 0.0000 18948.1701 -2253.6700 601161.1795 18948.1701 -2253.6700 LINE MINIMIZER BRACKET: DX 0.0010989 3.28598e-07 DU -28.3404 0.00365745 DUDX -51488.3 -66.6758 -51.4542 PRESSURE: 1389 19014 -39.057 105.579 -53.4045 18837.8 -8.09723 72.8589 39.4809 18992.7 GPRESSURE: 1389 -1957.27 -72.4188 64.6338 -96.8154 -2344.5 -17.7827 12.6092 -7.0293 -2459.23 ENERGY: 1389 220.3246 694.4096 1678.9468 26.6222 -247619.0609 24492.4024 56.3972 0.0000 0.0000 -220449.9581 0.0000 -220449.9581 -220449.9581 0.0000 18948.1693 -2253.6691 601161.1795 18948.1693 -2253.6691 LINE MINIMIZER REDUCING GRADIENT FROM 42584.7 TO 42.5847 PRESSURE: 1390 19036.5 -29.7162 96.5126 -43.4373 18865.1 8.59381 65.3736 54.3081 18991.8 GPRESSURE: 1390 -1940.04 -61.2551 63.2891 -85.2975 -2324.47 13.0793 3.52388 4.75313 -2471.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 225.8420 699.1502 1679.3651 26.2333 -247676.2051 24515.9386 56.3425 0.0000 0.0000 -220473.3334 0.0000 -220473.3334 -220473.3334 0.0000 18964.5015 -2245.3916 601161.1795 18964.5015 -2245.3916 PRESSURE: 1391 19060.9 -20.9061 87.786 -34.0021 18889.2 28.335 58.2303 72.1841 18989.9 GPRESSURE: 1391 -1919.74 -50.3904 62.1343 -74.2798 -2306.66 46.1939 -4.92944 18.6304 -2486 ENERGY: 1391 279.6108 726.9638 1681.4656 28.3853 -247715.4892 24549.0026 56.3667 0.0000 0.0000 -220393.6943 0.0000 -220393.6943 -220393.6943 0.0000 18979.9913 -2237.4661 601161.1795 18979.9913 -2237.4661 LINE MINIMIZER BRACKET: DX 0.00174983 0.00174983 DU -23.3753 79.6391 DUDX -42584.7 15983.4 75146.9 PRESSURE: 1392 19030.3 -32.2028 98.9648 -46.0941 18858 3.73223 67.3948 49.9554 18992.2 GPRESSURE: 1392 -1945 -64.26 63.6468 -88.3777 -2329.69 4.42183 5.95621 1.32783 -2468.03 ENERGY: 1392 219.5326 695.5885 1679.0808 26.0855 -247662.3885 24508.6321 56.3496 0.0000 0.0000 -220477.1194 0.0000 -220477.1194 -220477.1194 0.0000 18960.1658 -2247.5734 601161.1795 18960.1658 -2247.5734 LINE MINIMIZER BRACKET: DX 0.00127324 0.000476592 DU -27.1613 3.78598 DUDX -42584.7 -45.3106 15983.4 PRESSURE: 1393 19030.9 -31.9545 98.7056 -45.8291 18858.7 4.21355 67.1792 50.3853 18992.2 GPRESSURE: 1393 -1944.53 -63.9605 63.5996 -88.0708 -2329.17 5.2837 5.69336 1.6708 -2468.4 ENERGY: 1393 220.0019 695.8671 1679.1034 26.0917 -247663.8811 24509.3267 56.3486 0.0000 0.0000 -220477.1417 0.0000 -220477.1417 -220477.1417 0.0000 18960.5911 -2247.3653 601161.1795 18960.5911 -2247.3653 LINE MINIMIZER BRACKET: DX 4.76592e-05 0.000428933 DU -0.0223307 3.80831 DUDX -45.3106 1553.31 15983.4 PRESSURE: 1394 19030.6 -32.0522 98.8056 -45.933 18858.5 4.02288 67.2623 50.2152 18992.2 GPRESSURE: 1394 -1944.7 -64.0786 63.6173 -88.1933 -2329.35 4.94752 5.79641 1.53228 -2468.25 ENERGY: 1394 219.8174 695.7581 1679.0946 26.0891 -247663.2620 24509.0597 56.3489 0.0000 0.0000 -220477.0943 0.0000 -220477.0943 -220477.0943 0.0000 18960.4368 -2247.4347 601161.1795 18960.4368 -2247.4347 LINE MINIMIZER BRACKET: DX 1.83073e-05 0.000428933 DU -0.0474275 3.80831 DUDX 939.361 1553.31 15983.4 PRESSURE: 1395 19030.9 -31.9546 98.7055 -45.8293 18858.7 4.21308 67.1793 50.3854 18992.2 GPRESSURE: 1395 -1944.53 -63.9607 63.5994 -88.0709 -2329.17 5.28321 5.69355 1.67089 -2468.4 ENERGY: 1395 220.0019 695.8671 1679.1034 26.0917 -247663.8802 24509.3267 56.3486 0.0000 0.0000 -220477.1408 0.0000 -220477.1408 -220477.1408 0.0000 18960.5911 -2247.3653 601161.1795 18960.5911 -2247.3653 LINE MINIMIZER REDUCING GRADIENT FROM 49758 TO 49.758 PRESSURE: 1396 19035.9 -43.4419 98.8698 -56.8108 18855.1 6.9949 69.0151 51.4972 19033.7 GPRESSURE: 1396 -1945.9 -78.7124 67.6712 -106.126 -2340.88 2.53482 14.8943 -1.47342 -2423.61 ENERGY: 1396 218.6978 698.9381 1679.7356 28.7002 -247717.2607 24535.1439 56.2878 0.0000 0.0000 -220499.7571 0.0000 -220499.7571 -220499.7571 0.0000 18974.9329 -2236.7969 601161.1795 18974.9329 -2236.7969 PRESSURE: 1397 19042.6 -54.4358 99.4444 -67.2994 18848.3 12.5258 71.2616 55.359 19075.6 GPRESSURE: 1397 -1943.98 -92.5453 71.8112 -123.424 -2353.93 1.37394 24.6696 -3.26069 -2379.69 ENERGY: 1397 260.1289 726.0687 1682.6758 36.1112 -247751.1238 24571.3410 56.2954 0.0000 0.0000 -220418.5028 0.0000 -220418.5028 -220418.5028 0.0000 18988.8197 -2225.8636 601161.1795 18988.8197 -2225.8636 LINE MINIMIZER BRACKET: DX 0.00148641 0.00148641 DU -22.6163 81.2543 DUDX -49758 19519.1 89959.2 PRESSURE: 1398 19034.4 -40.2698 98.7841 -53.7805 18856.5 5.91443 68.4596 50.8857 19022.1 GPRESSURE: 1398 -1945.81 -74.6652 66.5151 -101.122 -2337.4 3.13863 12.2471 -0.744557 -2436.08 ENERGY: 1398 214.7780 695.6074 1679.3230 27.4963 -247704.2258 24526.8964 56.2980 0.0000 0.0000 -220503.8267 0.0000 -220503.8267 -220503.8267 0.0000 18970.9808 -2239.7630 601161.1795 18970.9808 -2239.7630 LINE MINIMIZER BRACKET: DX 0.00106876 0.000417644 DU -26.6859 4.06954 DUDX -49758 -93.2885 19519.1 PRESSURE: 1399 19034.5 -40.5789 98.7865 -54.0779 18856.4 6.00986 68.5097 50.9339 19023.2 GPRESSURE: 1399 -1945.84 -75.0613 66.6273 -101.612 -2337.72 3.07101 12.5046 -0.823418 -2434.83 ENERGY: 1399 215.0184 695.8535 1679.3559 27.5996 -247705.6101 24527.6887 56.2967 0.0000 0.0000 -220503.7973 0.0000 -220503.7973 -220503.7973 0.0000 18971.3798 -2239.4642 601161.1795 18971.3798 -2239.4642 LINE MINIMIZER BRACKET: DX 0.00106876 4.17644e-05 DU -26.6859 0.0293505 DUDX -49758 -93.2885 1860.8 PRESSURE: 1400 19034.4 -40.2977 98.7802 -53.8084 18856.5 5.92768 68.46 50.8938 19022.2 GPRESSURE: 1400 -1941.82 -71.0816 68.5241 -95.4963 -2338.29 -0.67661 16.5678 -3.08849 -2431.13 TIMING: 1400 CPU: 4.9231, 0.00327539/step Wall: 4.9231, 0.00327539/step, 0.000545898 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400 214.8005 695.6311 1679.3262 27.5064 -247704.2835 24526.9824 56.2979 0.0000 0.0000 -220503.7389 0.0000 -220503.7389 -220503.7389 0.0000 18971.0374 -2237.0829 601161.1795 18971.0374 -2237.0829 LINE MINIMIZER BRACKET: DX 0.00106876 4.17644e-06 DU -26.6859 0.0877973 DUDX -49758 -93.2885 102.103 PRESSURE: 1401 19034.4 -40.277 98.7833 -53.7883 18856.5 5.91267 68.4601 50.8836 19022.1 GPRESSURE: 1401 -1941.84 -71.0569 68.5185 -95.4612 -2338.27 -0.680272 16.5485 -3.08486 -2431.27 ENERGY: 1401 214.7802 695.6097 1679.3233 27.4973 -247704.2304 24526.9050 56.2980 0.0000 0.0000 -220503.8168 0.0000 -220503.8168 -220503.8168 0.0000 18970.9850 -2237.1284 601161.1795 18970.9850 -2237.1284 LINE MINIMIZER BRACKET: DX 0.00106876 4.17644e-07 DU -26.6859 0.00989119 DUDX -49758 -93.2885 -73.6451 PRESSURE: 1402 19034.4 -40.27 98.7836 -53.7804 18856.5 5.9154 68.4596 50.8852 19022.1 GPRESSURE: 1402 -1941.83 -71.0463 68.517 -95.4522 -2338.28 -0.674895 16.5454 -3.08347 -2431.28 ENERGY: 1402 214.7780 695.6074 1679.3230 27.4963 -247704.2232 24526.8965 56.2980 0.0000 0.0000 -220503.8240 0.0000 -220503.8240 -220503.8240 0.0000 18970.9808 -2237.1306 601161.1795 18970.9808 -2237.1306 LINE MINIMIZER REDUCING GRADIENT FROM 40436.9 TO 40.4369 PRESSURE: 1403 19067.6 -35.4547 105.322 -48.4042 18900.5 7.37765 76.8962 51.034 18995.6 GPRESSURE: 1403 -1913.96 -67.4827 77.1881 -98.7525 -2295.21 4.76204 29.0816 -15.5515 -2474.24 ENERGY: 1403 239.2824 696.7648 1679.7449 28.1634 -247765.6294 24557.6632 56.2237 0.0000 0.0000 -220507.7872 0.0000 -220507.7872 -220507.7872 0.0000 18987.8638 -2227.8040 601161.1795 18987.8638 -2227.8040 PRESSURE: 1404 19101.2 -32.6779 111.229 -45.0645 18937 11.7887 84.7007 54.1325 18966.8 GPRESSURE: 1404 -1885.42 -65.8859 85.5114 -104.628 -2259.08 11.5591 41.6969 -26.8477 -2520.17 ENERGY: 1404 351.5044 729.9172 1681.7391 30.6895 -247804.1203 24600.2571 56.2521 0.0000 0.0000 -220353.7609 0.0000 -220353.7609 -220353.7609 0.0000 19001.6399 -2221.5586 601161.1795 19001.6399 -2221.5586 LINE MINIMIZER BRACKET: DX 0.00203106 0.00203106 DU -3.96316 154.026 DUDX -40436.9 36650.5 114510 PRESSURE: 1405 19051.8 -37.4928 102.316 -50.7098 18880.6 6.3321 72.9881 50.613 19008.5 GPRESSURE: 1405 -1927.22 -68.9478 73.1167 -96.8761 -2314.77 1.99016 23.1255 -9.76338 -2453.34 ENERGY: 1405 216.7453 692.1845 1679.3490 27.6259 -247739.2491 24541.6732 56.2461 0.0000 0.0000 -220525.4252 0.0000 -220525.4252 -220525.4252 0.0000 18980.2867 -2231.7735 601161.1795 18980.2867 -2231.7735 LINE MINIMIZER BRACKET: DX 0.00106687 0.000964198 DU -21.6012 17.638 DUDX -40436.9 -78.2333 36650.5 PRESSURE: 1406 19053.4 -37.2728 102.621 -50.4609 18882.6 6.41116 73.3845 50.6296 19007.2 GPRESSURE: 1406 -1925.9 -68.7865 73.525 -97.0379 -2312.74 2.25785 23.7182 -10.3494 -2455.4 ENERGY: 1406 218.1099 692.3137 1679.3726 27.6614 -247742.1220 24543.1567 56.2429 0.0000 0.0000 -220525.2649 0.0000 -220525.2649 -220525.2649 0.0000 18981.0725 -2231.3461 601161.1795 18981.0725 -2231.3461 LINE MINIMIZER BRACKET: DX 0.00106687 9.64198e-05 DU -21.6012 0.160246 DUDX -40436.9 -78.2333 3583.1 PRESSURE: 1407 19052 -37.4725 102.336 -50.6865 18880.8 6.3438 73.0191 50.62 19008.4 GPRESSURE: 1407 -1927.07 -68.934 73.1473 -96.8907 -2314.55 2.02068 23.1721 -9.81779 -2453.55 ENERGY: 1407 216.8729 692.1941 1679.3512 27.6293 -247739.5196 24541.8226 56.2458 0.0000 0.0000 -220525.4039 0.0000 -220525.4039 -220525.4039 0.0000 18980.3722 -2231.7232 601161.1795 18980.3722 -2231.7232 LINE MINIMIZER BRACKET: DX 0.00106687 9.64198e-06 DU -21.6012 0.0213009 DUDX -40436.9 -78.2333 287.786 PRESSURE: 1408 19051.8 -37.494 102.313 -50.7107 18880.6 6.33927 72.9859 50.6203 19008.5 GPRESSURE: 1408 -1927.2 -68.9514 73.1158 -96.8776 -2314.73 2.00158 23.1207 -9.7633 -2453.36 ENERGY: 1408 216.7579 692.1854 1679.3492 27.6262 -247739.2645 24541.6909 56.2461 0.0000 0.0000 -220525.4088 0.0000 -220525.4088 -220525.4088 0.0000 18980.2981 -2231.7645 601161.1795 18980.2981 -2231.7645 LINE MINIMIZER BRACKET: DX 0.00106687 9.64198e-07 DU -21.6012 0.0163875 DUDX -40436.9 -78.2333 -41.6322 PRESSURE: 1409 19051.8 -37.4925 102.316 -50.7097 18880.6 6.33196 72.988 50.6129 19008.5 GPRESSURE: 1409 -1927.22 -68.9476 73.1168 -96.876 -2314.77 1.99006 23.1255 -9.76345 -2453.34 ENERGY: 1409 216.7453 692.1845 1679.3490 27.6259 -247739.2470 24541.6733 56.2461 0.0000 0.0000 -220525.4230 0.0000 -220525.4230 -220525.4230 0.0000 18980.2868 -2231.7733 601161.1795 18980.2868 -2231.7733 LINE MINIMIZER REDUCING GRADIENT FROM 47058 TO 47.058 PRESSURE: 1410 19080.7 -27.7644 84.2814 -40.3361 18886 -0.81078 56.8106 42.1029 19047.4 GPRESSURE: 1410 -1905.48 -58.2189 48.9035 -91.1719 -2324.47 -7.64077 2.90069 -19.284 -2409.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 228.3883 699.1292 1678.9656 27.1244 -247812.8558 24574.8378 56.2093 0.0000 0.0000 -220548.2013 0.0000 -220548.2013 -220548.2013 0.0000 19004.6996 -2213.1967 601161.1795 19004.6996 -2213.1967 PRESSURE: 1411 19111.2 -20.3322 65.6613 -32.2616 18887.6 -5.49757 40.0422 36.0489 19089.7 GPRESSURE: 1411 -1880.51 -49.1883 24.4559 -87.9834 -2335.15 -17.047 -17.2169 -28.8254 -2363.46 ENERGY: 1411 288.1691 740.2862 1681.8916 32.1054 -247859.2245 24621.8458 56.2749 0.0000 0.0000 -220438.6514 0.0000 -220438.6514 -220438.6514 0.0000 19029.4876 -2193.0395 601161.1795 19029.4876 -2193.0395 LINE MINIMIZER BRACKET: DX 0.00187819 0.00187819 DU -22.7784 109.55 DUDX -47058 23045.2 94324.7 PRESSURE: 1412 19071.1 -30.7028 90.2428 -43.4864 18884.7 1.24999 62.1618 44.6134 19034.3 GPRESSURE: 1412 -1912.91 -61.5471 56.8803 -92.7634 -2321.07 -4.43803 9.50736 -16.1389 -2424.21 ENERGY: 1412 219.2401 693.0429 1678.7265 26.6667 -247791.7330 24562.5482 56.2100 0.0000 0.0000 -220555.2984 0.0000 -220555.2984 -220555.2984 0.0000 18996.7050 -2219.3942 601161.1795 18996.7050 -2219.3942 LINE MINIMIZER BRACKET: DX 0.0012629 0.000615289 DU -29.8755 7.09709 DUDX -47058 -151.094 23045.2 PRESSURE: 1413 19072 -30.3936 89.655 -43.1563 18884.9 1.03656 61.636 44.3515 19035.6 GPRESSURE: 1413 -1912.18 -61.2027 56.0898 -92.5886 -2321.4 -4.75076 8.85254 -16.4518 -2422.77 ENERGY: 1413 219.9203 693.4783 1678.7342 26.6854 -247793.9942 24563.7084 56.2095 0.0000 0.0000 -220555.2581 0.0000 -220555.2581 -220555.2581 0.0000 18997.4992 -2218.7845 601161.1795 18997.4992 -2218.7845 LINE MINIMIZER BRACKET: DX 0.0012629 6.15289e-05 DU -29.8755 0.0403264 DUDX -47058 -151.094 2154.11 PRESSURE: 1414 19071.2 -30.6647 90.1796 -43.4467 18884.7 1.231 62.1048 44.5889 19034.4 GPRESSURE: 1414 -1912.83 -61.5051 56.7974 -92.7358 -2321.1 -4.46537 9.43927 -16.1667 -2424.07 ENERGY: 1414 219.3058 693.0848 1678.7272 26.6683 -247791.9489 24562.6585 56.2100 0.0000 0.0000 -220555.2943 0.0000 -220555.2943 -220555.2943 0.0000 18996.7830 -2219.3345 601161.1795 18996.7830 -2219.3345 LINE MINIMIZER BRACKET: DX 0.0012629 6.15289e-06 DU -29.8755 0.00409571 DUDX -47058 -151.094 79.1263 PRESSURE: 1415 19071.1 -30.694 90.2388 -43.4775 18884.7 1.25538 62.159 44.6176 19034.3 GPRESSURE: 1415 -1912.89 -61.5396 56.8734 -92.7523 -2321.08 -4.43277 9.50365 -16.1358 -2424.19 ENERGY: 1415 219.2467 693.0471 1678.7266 26.6669 -247791.7244 24562.5534 56.2100 0.0000 0.0000 -220555.2737 0.0000 -220555.2737 -220555.2737 0.0000 18996.7161 -2219.3851 601161.1795 18996.7161 -2219.3851 LINE MINIMIZER BRACKET: DX 0.0012629 6.15289e-07 DU -29.8755 0.0247109 DUDX -47058 -151.094 -128.146 PRESSURE: 1416 19071.1 -30.7027 90.2427 -43.4861 18884.7 1.25005 62.1618 44.6134 19034.3 GPRESSURE: 1416 -1912.91 -61.5471 56.8803 -92.7633 -2321.07 -4.4379 9.5074 -16.139 -2424.21 ENERGY: 1416 219.2401 693.0429 1678.7265 26.6667 -247791.7344 24562.5482 56.2100 0.0000 0.0000 -220555.2998 0.0000 -220555.2998 -220555.2998 0.0000 18996.7050 -2219.3943 601161.1795 18996.7050 -2219.3943 LINE MINIMIZER REDUCING GRADIENT FROM 42978.6 TO 42.9786 PRESSURE: 1417 19074.2 -23.8168 78.9287 -36.0666 18910.5 17.3598 52.4121 58.9804 19016.2 GPRESSURE: 1417 -1917.1 -50.7171 46.232 -87.3511 -2298.51 9.94906 -5.13855 -3.65585 -2450.15 ENERGY: 1417 232.6672 708.7457 1679.1766 26.6307 -247865.1869 24599.5760 56.2158 0.0000 0.0000 -220562.1750 0.0000 -220562.1750 -220562.1750 0.0000 19000.3172 -2221.9222 601161.1795 19000.3172 -2221.9222 PRESSURE: 1418 19076.4 -18.727 68.3886 -30.4439 18934 33.8348 43.4352 73.7118 18996.4 GPRESSURE: 1418 -1920.09 -41.603 36.4994 -84.1905 -2276.52 24.3844 -18.2772 8.49988 -2477.44 ENERGY: 1418 328.7441 761.2652 1682.4417 30.3788 -247908.4284 24652.0678 56.3568 0.0000 0.0000 -220397.1739 0.0000 -220397.1739 -220397.1739 0.0000 19002.2797 -2224.6838 601161.1795 19002.2797 -2224.6838 LINE MINIMIZER BRACKET: DX 0.00213993 0.00213993 DU -6.87513 165.001 DUDX -42978.6 36794.5 117811 PRESSURE: 1419 19072.9 -26.7719 84.064 -39.2675 18899 9.90933 56.8285 52.3301 19024.9 GPRESSURE: 1419 -1915.27 -55.5022 51.044 -89.5649 -2308.75 3.32742 1.44592 -9.32549 -2437.91 ENERGY: 1419 216.2444 696.9137 1678.6109 26.1735 -247835.1610 24580.7702 56.1964 0.0000 0.0000 -220580.2520 0.0000 -220580.2520 -220580.2520 0.0000 18998.9267 -2220.6460 601161.1795 18998.9267 -2220.6460 LINE MINIMIZER BRACKET: DX 0.00115589 0.00098404 DU -24.9521 18.077 DUDX -42978.6 -77.4285 36794.5 PRESSURE: 1420 19073 -26.4565 83.5356 -38.9266 18900.2 10.6607 56.3733 53.0023 19024 GPRESSURE: 1420 -1912.8 -50.9587 47.9268 -87.9919 -2308.1 3.8017 0.0977792 -6.28888 -2439.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 217.1004 697.7426 1678.6399 26.1827 -247838.4100 24582.5130 56.1970 0.0000 0.0000 -220580.0343 0.0000 -220580.0343 -220580.0343 0.0000 18999.0904 -2219.9731 601161.1795 18999.0904 -2219.9731 LINE MINIMIZER BRACKET: DX 0.00115589 9.8404e-05 DU -24.9521 0.217667 DUDX -42978.6 -77.4285 3594.23 PRESSURE: 1421 19072.9 -26.7326 84.0098 -39.2263 18899.1 9.98378 56.7814 52.398 19024.8 GPRESSURE: 1421 -1912.63 -51.403 48.3754 -88.2085 -2309.05 3.19341 0.709005 -6.81614 -2437.92 ENERGY: 1421 216.3221 696.9931 1678.6135 26.1740 -247835.4448 24580.9371 56.1964 0.0000 0.0000 -220580.2086 0.0000 -220580.2086 -220580.2086 0.0000 18998.9496 -2219.8641 601161.1795 18998.9496 -2219.8641 LINE MINIMIZER BRACKET: DX 0.00115589 9.8404e-06 DU -24.9521 0.0433974 DUDX -42978.6 -77.4285 289.515 PRESSURE: 1422 19072.9 -26.7614 84.0584 -39.2589 18899 9.91863 56.823 52.3408 19024.9 GPRESSURE: 1422 -1912.6 -51.4471 48.4168 -88.229 -2309.14 3.13722 0.77376 -6.86776 -2437.82 ENERGY: 1422 216.2521 696.9216 1678.6112 26.1735 -247835.1661 24580.7881 56.1964 0.0000 0.0000 -220580.2232 0.0000 -220580.2232 -220580.2232 0.0000 18998.9344 -2219.8543 601161.1795 18998.9344 -2219.8543 LINE MINIMIZER BRACKET: DX 0.00115589 9.8404e-07 DU -24.9521 0.0287452 DUDX -42978.6 -77.4285 -40.8454 PRESSURE: 1423 19072.9 -26.771 84.0645 -39.2673 18899 9.90855 56.8279 52.3307 19024.9 GPRESSURE: 1423 -1912.61 -51.4584 48.4245 -88.2381 -2309.15 3.12867 0.778947 -6.87503 -2437.82 ENERGY: 1423 216.2444 696.9137 1678.6109 26.1735 -247835.1549 24580.7701 56.1964 0.0000 0.0000 -220580.2459 0.0000 -220580.2459 -220580.2459 0.0000 18998.9256 -2219.8600 601161.1795 18998.9256 -2219.8600 LINE MINIMIZER REDUCING GRADIENT FROM 42369.3 TO 42.3693 PRESSURE: 1424 19105.7 -31.5751 80.9795 -43.7291 18898.4 2.40665 55.3222 43.0719 19027.7 GPRESSURE: 1424 -1884.2 -54.2285 46.3504 -103.558 -2313.85 -15.5165 1.42882 -18.5308 -2438.33 ENERGY: 1424 228.6565 702.3399 1679.7710 26.8113 -247905.5213 24615.4672 56.1451 0.0000 0.0000 -220596.3302 0.0000 -220596.3302 -220596.3302 0.0000 19010.5898 -2212.1293 601161.1795 19010.5898 -2212.1293 PRESSURE: 1425 19138.7 -36.9167 78.8466 -48.7293 18896.9 -3.71159 54.7708 35.1982 19030.1 GPRESSURE: 1425 -1854.31 -57.1964 46.2191 -119.606 -2317.65 -32.7333 4.29639 -29.0857 -2439.08 ENERGY: 1425 304.3917 737.1255 1683.4829 31.4486 -247948.7350 24663.7913 56.1895 0.0000 0.0000 -220472.3056 0.0000 -220472.3056 -220472.3056 0.0000 19021.8630 -2203.6797 601161.1795 19021.8630 -2203.6797 LINE MINIMIZER BRACKET: DX 0.00202142 0.00202142 DU -16.0842 124.025 DUDX -42369.3 26576.7 96252.8 PRESSURE: 1426 19093.1 -29.6649 82.0549 -41.9506 18898.8 5.14076 55.7897 46.4818 19026.7 GPRESSURE: 1426 -1895.26 -53.1446 46.9282 -97.5655 -2312.08 -8.48996 0.927849 -14.1382 -2438.03 ENERGY: 1426 216.3834 696.7522 1679.0094 26.0742 -247881.6053 24600.6076 56.1535 0.0000 0.0000 -220606.6250 0.0000 -220606.6250 -220606.6250 0.0000 19006.2089 -2215.1228 601161.1795 19006.2089 -2215.1228 LINE MINIMIZER BRACKET: DX 0.00124359 0.000777832 DU -26.3791 10.2949 DUDX -42369.3 -67.7442 26576.7 PRESSURE: 1427 19094.4 -29.8531 81.9423 -42.1257 18898.8 4.85186 55.7395 46.1243 19026.8 GPRESSURE: 1427 -1894.17 -53.252 46.8639 -98.1592 -2312.25 -9.20438 0.966316 -14.5924 -2438.08 ENERGY: 1427 217.1884 697.1126 1679.0681 26.1206 -247884.2249 24602.0039 56.1520 0.0000 0.0000 -220606.5792 0.0000 -220606.5792 -220606.5792 0.0000 19006.6432 -2214.8337 601161.1795 19006.6432 -2214.8337 LINE MINIMIZER BRACKET: DX 0.00124359 7.77832e-05 DU -26.3791 0.0457748 DUDX -42369.3 -67.7442 2589.02 PRESSURE: 1428 19093.2 -29.6854 82.0388 -41.9702 18898.8 5.11293 55.7805 46.447 19026.7 GPRESSURE: 1428 -1895.14 -53.1573 46.9155 -97.6273 -2312.1 -8.55991 0.928657 -14.1827 -2438.04 ENERGY: 1428 216.4596 696.7862 1679.0151 26.0786 -247881.8501 24600.7399 56.1533 0.0000 0.0000 -220606.6173 0.0000 -220606.6173 -220606.6173 0.0000 19006.2526 -2215.0939 601161.1795 19006.2526 -2215.0939 LINE MINIMIZER BRACKET: DX 0.00124359 7.77832e-06 DU -26.3791 0.00768625 DUDX -42369.3 -67.7442 197.927 PRESSURE: 1429 19093.1 -29.6646 82.0532 -41.9502 18898.8 5.13683 55.789 46.4764 19026.7 GPRESSURE: 1429 -1895.25 -53.1456 46.9291 -97.5681 -2312.08 -8.49676 0.928362 -14.1436 -2438.03 ENERGY: 1429 216.3910 696.7555 1679.0100 26.0747 -247881.6138 24600.6194 56.1535 0.0000 0.0000 -220606.6098 0.0000 -220606.6098 -220606.6098 0.0000 19006.2167 -2215.1170 601161.1795 19006.2167 -2215.1170 LINE MINIMIZER BRACKET: DX 0.00124359 7.77832e-07 DU -26.3791 0.0152432 DUDX -42369.3 -67.7442 -41.1668 PRESSURE: 1430 19093.1 -29.6651 82.0553 -41.9507 18898.8 5.14025 55.7896 46.4818 19026.7 GPRESSURE: 1430 -1895.26 -53.1448 46.9287 -97.5655 -2312.08 -8.49043 0.927648 -14.1382 -2438.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 216.3834 696.7521 1679.0094 26.0742 -247881.6074 24600.6077 56.1535 0.0000 0.0000 -220606.6270 0.0000 -220606.6270 -220606.6270 0.0000 19006.2090 -2215.1227 601161.1795 19006.2090 -2215.1227 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 48613.6 TO 48.6136 PRESSURE: 1431 19081 -21.6315 88.1388 -33.9568 18905.6 32.7002 62.0334 73.9868 19056 GPRESSURE: 1431 -1914.28 -42.186 45.4052 -86.0549 -2313.29 31.4501 6.51154 11.1888 -2410.72 ENERGY: 1431 277.0954 700.8110 1678.3822 28.1585 -247902.3857 24596.3883 56.1691 0.0000 0.0000 -220565.3811 0.0000 -220565.3811 -220565.3811 0.0000 19014.1982 -2212.7647 601161.1795 19014.1982 -2212.7647 LINE MINIMIZER BRACKET: DX 0 0.00194257 DU 0 41.2459 DUDX -48613.6 -48613.6 91007.7 PRESSURE: 1432 19090.7 -26.8363 83.7168 -39.1368 18903.2 14.6643 57.5073 55.9862 19039.7 GPRESSURE: 1432 -1899.64 -49.3945 45.8031 -93.5791 -2310.1 5.41961 2.25862 -5.32832 -2424.74 ENERGY: 1432 215.5587 691.1305 1678.2590 26.0785 -247888.9691 24598.7734 56.1404 0.0000 0.0000 -220623.0286 0.0000 -220623.0286 -220623.0286 0.0000 19011.1812 -2211.4914 601161.1795 19011.1812 -2211.4914 LINE MINIMIZER BRACKET: DX 0.000676025 0.00126655 DU -16.4016 57.6475 DUDX -48613.6 -13.6498 91007.7 LINE MINIMIZER REDUCING GRADIENT FROM 27914.7 TO 27.9147 PRESSURE: 1433 19103.4 -31.4429 95.7077 -43.8964 18884.3 -9.04558 69.4134 32.0282 19026.3 GPRESSURE: 1433 -1897.49 -50.9053 58.2113 -96.1312 -2339.03 -28.051 20.8068 -24.0623 -2449.31 ENERGY: 1433 251.6967 701.6158 1680.4517 30.2076 -247932.4922 24591.3563 56.1526 0.0000 0.0000 -220621.0115 0.0000 -220621.0115 -220621.0115 0.0000 19004.6551 -2228.6099 601161.1795 19004.6551 -2228.6099 LINE MINIMIZER BRACKET: DX 0 0.00321604 DU 0 2.01705 DUDX -27914.7 -27914.7 29101.7 PRESSURE: 1434 19097.6 -28.821 89.4547 -41.196 18895.6 3.18104 63.2044 44.3818 19034.2 GPRESSURE: 1434 -1897.56 -49.8816 51.6145 -94.5364 -2322.49 -10.6409 11.0852 -14.1882 -2435.18 ENERGY: 1434 220.2880 689.6142 1678.7260 27.2696 -247911.2303 24594.1730 56.1267 0.0000 0.0000 -220645.0328 0.0000 -220645.0328 -220645.0328 0.0000 19009.1132 -2218.4093 601161.1795 19009.1132 -2218.4093 LINE MINIMIZER BRACKET: DX 0.00157268 0.00164335 DU -22.0042 24.0213 DUDX -27914.7 15.5003 29101.7 LINE MINIMIZER REDUCING GRADIENT FROM 49187.9 TO 49.1879 PRESSURE: 1435 19073.6 -32.7243 98.5043 -45.332 18905.1 24.9875 71.6356 65.7288 19045.4 GPRESSURE: 1435 -1930 -50.5453 67.5374 -91.8501 -2311.51 10.6776 19.491 9.05302 -2441.5 ENERGY: 1435 233.7918 703.6193 1679.6287 28.9782 -247965.5563 24587.2882 56.1055 0.0000 0.0000 -220676.1447 0.0000 -220676.1447 -220676.1447 0.0000 19008.0545 -2227.6685 601161.1795 19008.0545 -2227.6685 PRESSURE: 1436 19047.9 -41.8604 107.611 -54.7022 18904.2 49.8624 80.1269 90.1434 19057.8 GPRESSURE: 1436 -1965.41 -56.7413 81.5831 -95.0939 -2312.15 29.1295 26.233 30.0888 -2449.93 ENERGY: 1436 330.7737 763.0651 1684.1713 35.7894 -248005.6848 24592.9176 56.1910 0.0000 0.0000 -220542.7767 0.0000 -220542.7767 -220542.7767 0.0000 19003.2936 -2242.4982 601161.1795 19003.2936 -2242.4982 LINE MINIMIZER BRACKET: DX 0.00231584 0.00231584 DU -31.1119 133.368 DUDX -49187.9 21713.9 90185.7 PRESSURE: 1437 19081.3 -30.9114 95.6975 -43.4475 18903.4 17.9602 69.0202 58.8427 19041.7 GPRESSURE: 1437 -1919.67 -49.7995 62.7556 -92.105 -2313.78 4.34627 17.095 2.23491 -2439.1 ENERGY: 1437 220.6509 694.2060 1678.9710 27.9063 -247950.2219 24588.0637 56.1007 0.0000 0.0000 -220684.3234 0.0000 -220684.3234 -220684.3234 0.0000 19008.7845 -2224.1850 601161.1795 19008.7845 -2224.1850 LINE MINIMIZER BRACKET: DX 0.0016005 0.000715339 DU -39.2906 8.17868 DUDX -49187.9 -185.3 21713.9 PRESSURE: 1438 19080.5 -31.0692 95.9775 -43.6127 18903.6 18.6373 69.2797 59.5062 19042.1 GPRESSURE: 1438 -1920.69 -49.8528 63.2415 -92.0572 -2313.51 4.97269 17.345 2.92656 -2439.31 ENERGY: 1438 221.5971 694.9286 1679.0207 27.9886 -247951.8053 24587.9340 56.1007 0.0000 0.0000 -220684.2356 0.0000 -220684.2356 -220684.2356 0.0000 19008.7321 -2224.5034 601161.1795 19008.7321 -2224.5034 LINE MINIMIZER BRACKET: DX 0.0016005 7.15339e-05 DU -39.2906 0.087776 DUDX -49187.9 -185.3 1996.53 PRESSURE: 1439 19081.2 -30.927 95.7298 -43.4637 18903.4 18.0239 69.0499 58.9048 19041.8 GPRESSURE: 1439 -1919.77 -49.8047 62.8086 -92.101 -2313.75 4.40582 17.1269 2.29953 -2439.12 ENERGY: 1439 220.7419 694.2763 1678.9758 27.9143 -247950.3716 24588.0483 56.1007 0.0000 0.0000 -220684.3143 0.0000 -220684.3143 -220684.3143 0.0000 19008.7812 -2224.2144 601161.1795 19008.7812 -2224.2144 LINE MINIMIZER BRACKET: DX 0.0016005 7.15339e-06 DU -39.2906 0.00901167 DUDX -49187.9 -185.3 32.9134 LINE MINIMIZER REDUCING GRADIENT FROM 73293.6 TO 73.2936 PRESSURE: 1440 19081.6 -42.6461 93.1272 -55.3803 18853.2 2.18411 65.7843 42.8267 19032.8 GPRESSURE: 1440 -1919.27 -62.3854 55.4083 -103.096 -2377.47 -26.2529 11.3508 -4.42843 -2446.36 TIMING: 1440 CPU: 5.0554, 0.00330748/step Wall: 5.0554, 0.00330747/step, 0.000514496 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 244.6592 708.9813 1680.1686 28.4803 -248009.2737 24592.9349 56.0999 0.0000 0.0000 -220697.9495 0.0000 -220697.9495 -220697.9495 0.0000 18989.1882 -2247.6985 601161.1795 18989.1882 -2247.6985 PRESSURE: 1441 19084.2 -58.4848 91.8872 -71.417 18782.2 -7.11773 63.8806 33.2883 19024.5 GPRESSURE: 1441 -1915.07 -80.1524 50.5469 -119.032 -2457.98 -50.3421 7.9265 -3.76877 -2458.84 ENERGY: 1441 397.9021 763.5906 1683.3827 30.6489 -248052.0211 24611.7637 56.1862 0.0000 0.0000 -220508.5468 0.0000 -220508.5468 -220508.5468 0.0000 18963.6322 -2277.2967 601161.1795 18963.6322 -2277.2967 LINE MINIMIZER BRACKET: DX 0.00157439 0.00157439 DU -13.6351 189.403 DUDX -73293.6 56039.6 184521 PRESSURE: 1442 19081.1 -37.0805 94.0935 -49.7301 18877.5 8.26509 67.0376 49.0107 19036.6 GPRESSURE: 1442 -1920.52 -55.9442 57.667 -97.4761 -2348.34 -14.4474 12.9681 -3.37779 -2442.71 ENERGY: 1442 218.1818 697.8519 1679.3944 28.0256 -247985.7837 24589.0871 56.0895 0.0000 0.0000 -220717.1533 0.0000 -220717.1533 -220717.1533 0.0000 18998.4015 -2237.1905 601161.1795 18998.4015 -2237.1905 LINE MINIMIZER BRACKET: DX 0.000892568 0.000681825 DU -32.839 19.2039 DUDX -73293.6 -133.104 56039.6 PRESSURE: 1443 19081.2 -37.5967 93.9807 -50.2543 18875.2 7.60225 66.8948 48.3386 19036.2 GPRESSURE: 1443 -1920.42 -56.5467 57.4373 -97.9912 -2351.1 -15.6442 12.7951 -3.50988 -2443.03 ENERGY: 1443 219.7226 698.6240 1679.4536 28.0569 -247988.3015 24589.3564 56.0898 0.0000 0.0000 -220716.9982 0.0000 -220716.9982 -220716.9982 0.0000 18997.5264 -2238.1820 601161.1795 18997.5264 -2238.1820 LINE MINIMIZER BRACKET: DX 0.000892568 6.81825e-05 DU -32.839 0.15512 DUDX -73293.6 -133.104 5471.63 PRESSURE: 1444 19081.1 -37.1295 94.0714 -49.7781 18877.3 8.18863 67.0134 48.9364 19036.5 GPRESSURE: 1444 -1920.51 -56.0006 57.6303 -97.5221 -2348.61 -14.578 12.9425 -3.39762 -2442.75 ENERGY: 1444 218.3248 697.9258 1679.4001 28.0286 -247986.0212 24589.1114 56.0895 0.0000 0.0000 -220717.1410 0.0000 -220717.1410 -220717.1410 0.0000 18998.3143 -2237.2898 601161.1795 18998.3143 -2237.2898 LINE MINIMIZER BRACKET: DX 0.000892568 6.81825e-06 DU -32.839 0.0123628 DUDX -73293.6 -133.104 427.261 PRESSURE: 1445 19081.1 -37.0836 94.0873 -49.7312 18877.5 8.25711 67.0319 49.0041 19036.6 GPRESSURE: 1445 -1920.51 -55.9467 57.659 -97.4759 -2348.38 -14.461 12.9624 -3.37972 -2442.71 ENERGY: 1445 218.1960 697.8592 1679.3950 28.0259 -247985.8103 24589.0896 56.0895 0.0000 0.0000 -220717.1552 0.0000 -220717.1552 -220717.1552 0.0000 18998.3923 -2237.2003 601161.1795 18998.3923 -2237.2003 LINE MINIMIZER BRACKET: DX 6.81825e-07 6.13642e-06 DU -0.00182102 0.0141838 DUDX -133.104 -77.2687 427.261 PRESSURE: 1446 19081.1 -37.0864 94.0898 -49.7333 18877.4 8.25166 67.033 48.9973 19036.6 GPRESSURE: 1446 -1920.52 -55.9528 57.6622 -97.4792 -2348.4 -14.4713 12.9628 -3.3829 -2442.72 ENERGY: 1446 218.2087 697.8659 1679.3955 28.0262 -247985.8451 24589.0921 56.0895 0.0000 0.0000 -220717.1672 0.0000 -220717.1672 -220717.1672 0.0000 18998.3831 -2237.2119 601161.1795 18998.3831 -2237.2119 LINE MINIMIZER BRACKET: DX 6.13642e-07 5.52278e-06 DU -0.0120471 0.0262309 DUDX -77.2687 -26.8444 427.261 LINE MINIMIZER REDUCING GRADIENT FROM 56064.1 TO 56.0641 PRESSURE: 1447 19103.3 -16.3423 92.2312 -29.2973 18908.6 13.8237 64.4222 54.9362 18999 GPRESSURE: 1447 -1901.48 -36.8374 46.0746 -76.6936 -2316.04 1.00074 1.13745 2.48758 -2500.75 ENERGY: 1447 253.0632 711.9010 1679.8406 28.6245 -248060.0375 24604.4706 56.1234 0.0000 0.0000 -220726.0143 0.0000 -220726.0143 -220726.0143 0.0000 19003.6221 -2239.4232 601161.1795 19003.6221 -2239.4232 PRESSURE: 1448 19126.2 4.87272 91.5939 -8.38745 18922.8 31.6196 63.0333 73.0949 18958.9 GPRESSURE: 1448 -1882.03 -17.8652 35.4297 -56.1557 -2301.49 20.9567 -10.3464 13.4485 -2569.28 ENERGY: 1448 418.2704 787.3482 1685.9905 38.8725 -248112.7429 24638.8494 56.2959 0.0000 0.0000 -220487.1161 0.0000 -220487.1161 -220487.1161 0.0000 19002.6168 -2250.9317 601161.1795 19002.6168 -2250.9317 LINE MINIMIZER BRACKET: DX 0.00239108 0.00239108 DU -8.84706 238.898 DUDX -56064.1 48432.5 150535 PRESSURE: 1449 19092.9 -26.0357 92.96 -38.8486 18896.3 9.71716 65.5006 50.6574 19016.7 GPRESSURE: 1449 -1910.37 -45.6749 51.474 -86.3899 -2329.05 -6.91106 6.67898 -0.840982 -2472.24 ENERGY: 1449 220.2814 697.7339 1678.9247 27.1311 -248028.2073 24594.9305 56.0904 0.0000 0.0000 -220753.1153 0.0000 -220753.1153 -220753.1153 0.0000 19001.9598 -2237.2178 601161.1795 19001.9598 -2237.2178 LINE MINIMIZER BRACKET: DX 0.00128039 0.00111069 DU -35.9481 27.101 DUDX -56064.1 -106.943 48432.5 PRESSURE: 1450 19093.9 -25.0774 92.8825 -37.9038 18897.7 10.0004 65.3885 50.9608 19014.9 GPRESSURE: 1450 -1909.47 -44.7953 50.9435 -85.429 -2327.57 -6.17597 6.13738 -0.557868 -2474.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450 222.2689 698.5365 1678.9592 27.1838 -248031.5603 24595.7039 56.0923 0.0000 0.0000 -220752.8157 0.0000 -220752.8157 -220752.8157 0.0000 19002.1964 -2237.3366 601161.1795 19002.1964 -2237.3366 LINE MINIMIZER BRACKET: DX 0.00128039 0.000111069 DU -35.9481 0.29959 DUDX -56064.1 -106.943 4748.18 PRESSURE: 1451 19093 -25.939 92.9498 -38.7524 18896.5 9.73412 65.4885 50.6776 19016.5 GPRESSURE: 1451 -1910.26 -45.586 51.417 -86.2887 -2328.88 -6.84669 6.6244 -0.826028 -2472.51 ENERGY: 1451 220.4673 697.8083 1678.9276 27.1354 -248028.4969 24595.0078 56.0906 0.0000 0.0000 -220753.0602 0.0000 -220753.0602 -220753.0602 0.0000 19001.9968 -2237.2159 601161.1795 19001.9968 -2237.2159 LINE MINIMIZER BRACKET: DX 0.00128039 1.11069e-05 DU -35.9481 0.0551494 DUDX -56064.1 -106.943 378.634 PRESSURE: 1452 19092.9 -26.0315 92.9556 -38.8449 18896.3 9.71553 65.4969 50.6574 19016.7 GPRESSURE: 1452 -1910.35 -45.6722 51.466 -86.3863 -2329.02 -6.90786 6.67169 -0.842591 -2472.28 ENERGY: 1452 220.2999 697.7413 1678.9249 27.1315 -248028.2382 24594.9422 56.0904 0.0000 0.0000 -220753.1081 0.0000 -220753.1081 -220753.1081 0.0000 19001.9655 -2237.2151 601161.1795 19001.9655 -2237.2151 LINE MINIMIZER BRACKET: DX 0.00128039 1.11069e-06 DU -35.9481 0.00724164 DUDX -56064.1 -106.943 -58.3637 PRESSURE: 1453 19092.9 -26.0355 92.96 -38.8484 18896.3 9.71721 65.5006 50.6577 19016.7 GPRESSURE: 1453 -1910.37 -45.6747 51.4739 -86.3897 -2329.05 -6.91116 6.67909 -0.840724 -2472.24 ENERGY: 1453 220.2814 697.7339 1678.9247 27.1311 -248028.2080 24594.9304 56.0904 0.0000 0.0000 -220753.1162 0.0000 -220753.1162 -220753.1162 0.0000 19001.9597 -2237.2179 601161.1795 19001.9597 -2237.2179 LINE MINIMIZER REDUCING GRADIENT FROM 60850.8 TO 60.8508 PRESSURE: 1454 19072.3 -36.0755 92.3934 -49.621 18877.8 -5.33996 64.1851 35.9957 19074.5 GPRESSURE: 1454 -1943.61 -60.0462 41.6887 -101.754 -2357.62 -42.0451 4.56162 -8.85139 -2403.21 ENERGY: 1454 249.8784 705.6032 1679.1815 28.4047 -248093.1709 24609.8757 56.1456 0.0000 0.0000 -220764.0817 0.0000 -220764.0817 -220764.0817 0.0000 19008.2037 -2234.8108 601161.1795 19008.2037 -2234.8108 PRESSURE: 1455 19050.3 -48.5476 93.8178 -62.8248 18846.1 -15.0262 64.8625 26.704 19125.5 GPRESSURE: 1455 -1978.37 -77.0228 33.7692 -119.688 -2398.94 -73.5551 4.57085 -13.082 -2346.78 ENERGY: 1455 405.7816 763.5645 1683.2258 34.4610 -248142.4523 24638.9074 56.3577 0.0000 0.0000 -220560.1543 0.0000 -220560.1543 -220560.1543 0.0000 19007.3231 -2241.3639 601161.1795 19007.3231 -2241.3639 LINE MINIMIZER BRACKET: DX 0.00194708 0.00194708 DU -10.9655 203.927 DUDX -60850.8 49679.1 159897 PRESSURE: 1456 19081.7 -31.2685 92.4207 -44.4848 18887.7 0.722335 64.5477 41.8815 19049.4 GPRESSURE: 1456 -1928.49 -53.259 45.8725 -94.5448 -2343.17 -26.6925 5.2566 -5.73477 -2432.7 ENERGY: 1456 220.9056 695.9416 1678.5800 27.2170 -248065.9337 24601.3979 56.1014 0.0000 0.0000 -220785.7902 0.0000 -220785.7902 -220785.7902 0.0000 19006.2750 -2234.7871 601161.1795 19006.2750 -2234.7871 LINE MINIMIZER BRACKET: DX 0.00107267 0.000874415 DU -32.674 21.7085 DUDX -60850.8 -25.6892 49679.1 LINE MINIMIZER REDUCING GRADIENT FROM 51758.7 TO 51.7587 PRESSURE: 1457 19103.3 -11.0097 95.8022 -25.907 18943.5 21.5722 67.4325 62.4134 18970.4 GPRESSURE: 1457 -1920.93 -33.8472 54.4364 -73.1006 -2292.88 2.82381 2.57962 13.7302 -2546.21 ENERGY: 1457 271.3766 716.7165 1683.5171 30.9398 -248154.1396 24634.6186 56.2260 0.0000 0.0000 -220760.7450 0.0000 -220760.7450 -220760.7450 0.0000 19005.7205 -2253.3404 601161.1795 19005.7205 -2253.3404 LINE MINIMIZER BRACKET: DX 0 0.00300234 DU 0 25.0451 DUDX -51758.7 -51758.7 68037.7 PRESSURE: 1458 19091.6 -22.0402 93.6073 -35.9808 18914.2 8.30069 65.5214 49.3228 19016.7 GPRESSURE: 1458 -1924.61 -44.3129 49.3208 -84.7099 -2318.72 -14.5494 3.94202 2.00635 -2479.4 ENERGY: 1458 218.4571 694.2937 1679.4626 26.8026 -248107.0651 24612.7512 56.1182 0.0000 0.0000 -220819.1798 0.0000 -220819.1798 -220819.1798 0.0000 19007.5001 -2240.9112 601161.1795 19007.5001 -2240.9112 LINE MINIMIZER BRACKET: DX 0.00129281 0.00170953 DU -33.3896 58.4347 DUDX -51758.7 26.2792 68037.7 LINE MINIMIZER REDUCING GRADIENT FROM 55082.7 TO 55.0827 PRESSURE: 1459 19083.2 -17.8345 106.839 -32.9936 18875.3 17.0254 78.8659 57.3809 19109.6 GPRESSURE: 1459 -1953.9 -42.0897 66.7208 -89.7969 -2389.58 -5.43829 17.7183 20.7172 -2378.95 ENERGY: 1459 263.5942 708.8683 1681.4936 28.3062 -248188.5619 24641.1385 56.2621 0.0000 0.0000 -220808.8990 0.0000 -220808.8990 -220808.8990 0.0000 19022.7082 -2240.8087 601161.1795 19022.7082 -2240.8087 LINE MINIMIZER BRACKET: DX 0 0.00226052 DU 0 10.2808 DUDX -55082.7 -55082.7 63843.1 PRESSURE: 1460 19087.8 -19.5799 99.7363 -34.0837 18898.1 10.9019 71.7015 51.6156 19061.4 GPRESSURE: 1460 -1939.02 -43.0656 55.7341 -87.8663 -2350.66 -10.4242 9.2095 8.71041 -2430.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 218.6162 693.6490 1679.9086 26.7880 -248146.8446 24623.8437 56.1602 0.0000 0.0000 -220847.8790 0.0000 -220847.8790 -220847.8790 0.0000 19015.7600 -2240.1654 601161.1795 19015.7600 -2240.1654 LINE MINIMIZER BRACKET: DX 0.00104406 0.00121646 DU -28.6992 38.98 DUDX -55082.7 -73.1469 63843.1 PRESSURE: 1461 19087.3 -19.3484 100.453 -33.9191 18896 11.3569 72.4243 52.0368 19066.4 GPRESSURE: 1461 -1940.63 -42.9444 56.6801 -88.1377 -2354.49 -9.94982 9.96027 9.70897 -2425.39 ENERGY: 1461 220.9386 694.4008 1680.0156 26.8655 -248151.2931 24625.3547 56.1678 0.0000 0.0000 -220847.5501 0.0000 -220847.5501 -220847.5501 0.0000 19016.5713 -2240.1669 601161.1795 19016.5713 -2240.1669 LINE MINIMIZER BRACKET: DX 0.00104406 0.000121646 DU -28.6992 0.32893 DUDX -55082.7 -73.1469 6331.91 PRESSURE: 1462 19087.7 -19.5535 99.8003 -34.0653 18897.9 10.9373 71.7668 51.6503 19061.9 GPRESSURE: 1462 -1939.19 -43.0517 55.8216 -87.8904 -2351.05 -10.3845 9.27492 8.8039 -2430.27 ENERGY: 1462 218.8267 693.7164 1679.9188 26.7950 -248147.3132 24623.9853 56.1609 0.0000 0.0000 -220847.9101 0.0000 -220847.9101 -220847.9101 0.0000 19015.8350 -2240.1703 601161.1795 19015.8350 -2240.1703 LINE MINIMIZER BRACKET: DX 1.21646e-05 0.000109482 DU -0.0311237 0.360054 DUDX -73.1469 567.267 6331.91 PRESSURE: 1463 19087.7 -19.5504 99.8015 -34.06 18897.9 10.9281 71.7683 51.6401 19061.8 GPRESSURE: 1463 -1939.17 -43.0493 55.8206 -87.8788 -2351 -10.3925 9.2762 8.78607 -2430.32 ENERGY: 1463 218.8054 693.7096 1679.9177 26.7943 -248147.2549 24623.9745 56.1608 0.0000 0.0000 -220847.8926 0.0000 -220847.8926 -220847.8926 0.0000 19015.8313 -2240.1670 601161.1795 19015.8313 -2240.1670 LINE MINIMIZER BRACKET: DX 1.21646e-06 0.000109482 DU -0.0175489 0.360054 DUDX 503.337 567.267 6331.91 PRESSURE: 1464 19087.7 -19.5535 99.8001 -34.0652 18897.9 10.9371 71.7669 51.65 19061.9 GPRESSURE: 1464 -1939.19 -43.0517 55.8214 -87.8904 -2351.05 -10.3846 9.27503 8.80361 -2430.27 ENERGY: 1464 218.8267 693.7164 1679.9188 26.7950 -248147.3129 24623.9853 56.1609 0.0000 0.0000 -220847.9099 0.0000 -220847.9099 -220847.9099 0.0000 19015.8350 -2240.1704 601161.1795 19015.8350 -2240.1704 LINE MINIMIZER REDUCING GRADIENT FROM 51272 TO 51.272 PRESSURE: 1465 19096.5 -10.568 102.44 -25.7188 18947.1 7.75448 74.7091 48.1271 19038.9 GPRESSURE: 1465 -1936.71 -38.4091 53.6011 -85.3927 -2303.5 -14.2837 10.0668 -4.64073 -2466.53 ENERGY: 1465 250.2447 707.0915 1682.1469 28.6013 -248223.2127 24652.5007 56.3014 0.0000 0.0000 -220846.3262 0.0000 -220846.3262 -220846.3262 0.0000 19027.4877 -2235.5821 601161.1795 19027.4877 -2235.5821 LINE MINIMIZER BRACKET: DX 0 0.0020841 DU 0 1.58371 DUDX -51272 -51272 52619.2 PRESSURE: 1466 19092.2 -14.6535 100.862 -29.4791 18924.1 7.95934 72.9784 48.5053 19051.4 GPRESSURE: 1466 -1937.77 -40.3658 54.4009 -86.1876 -2325.83 -13.3883 9.38814 1.05699 -2446.66 ENERGY: 1466 218.9039 693.6136 1680.4915 26.7631 -248186.6516 24636.4287 56.2140 0.0000 0.0000 -220874.2368 0.0000 -220874.2368 -220874.2368 0.0000 19022.5809 -2236.7551 601161.1795 19022.5809 -2236.7551 LINE MINIMIZER BRACKET: DX 0.00102683 0.00105727 DU -26.327 27.9107 DUDX -51272 -54.1288 52619.2 PRESSURE: 1467 19092.7 -14.2045 101.002 -29.0606 18926.6 7.79851 73.1331 48.3252 19050.2 GPRESSURE: 1467 -1937.64 -40.1381 54.2943 -86.0673 -2323.42 -13.5851 9.43256 0.365801 -2448.51 ENERGY: 1467 220.6110 694.3417 1680.6084 26.8609 -248190.4580 24637.8878 56.2212 0.0000 0.0000 -220873.9271 0.0000 -220873.9271 -220873.9271 0.0000 19023.1703 -2236.5258 601161.1795 19023.1703 -2236.5258 LINE MINIMIZER BRACKET: DX 0.00102683 0.000105727 DU -26.327 0.309717 DUDX -51272 -54.1288 5217.36 PRESSURE: 1468 19092.2 -14.6078 100.882 -29.4371 18924.4 7.93869 72.9997 48.4826 19051.3 GPRESSURE: 1468 -1937.76 -40.3421 54.3969 -86.1752 -2325.6 -13.4087 9.39641 0.980656 -2446.86 ENERGY: 1468 219.0604 693.6802 1680.5027 26.7720 -248187.1008 24636.5777 56.2147 0.0000 0.0000 -220874.2933 0.0000 -220874.2933 -220874.2933 0.0000 19022.6327 -2236.7395 601161.1795 19022.6327 -2236.7395 LINE MINIMIZER BRACKET: DX 1.05727e-05 9.51542e-05 DU -0.0564126 0.366129 DUDX -54.1288 473.125 5217.36 PRESSURE: 1469 19092.3 -14.6115 100.886 -29.4405 18924.3 7.94494 73.003 48.487 19051.3 GPRESSURE: 1469 -1937.75 -40.3417 54.4052 -86.1756 -2325.63 -13.4028 9.40085 0.989786 -2446.84 ENERGY: 1469 219.0446 693.6734 1680.5015 26.7711 -248187.0353 24636.5615 56.2146 0.0000 0.0000 -220874.2686 0.0000 -220874.2686 -220874.2686 0.0000 19022.6300 -2236.7375 601161.1795 19022.6300 -2236.7375 LINE MINIMIZER BRACKET: DX 1.05727e-06 9.51542e-05 DU -0.0246723 0.366129 DUDX 420.345 473.125 5217.36 PRESSURE: 1470 19092.2 -14.6078 100.883 -29.437 18924.4 7.9387 72.9995 48.4825 19051.3 GPRESSURE: 1470 -1937.76 -40.3421 54.3973 -86.1752 -2325.6 -13.4087 9.39629 0.980636 -2446.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 219.0604 693.6802 1680.5027 26.7720 -248187.1019 24636.5777 56.2147 0.0000 0.0000 -220874.2943 0.0000 -220874.2943 -220874.2943 0.0000 19022.6327 -2236.7394 601161.1795 19022.6327 -2236.7394 LINE MINIMIZER REDUCING GRADIENT FROM 39786.4 TO 39.7864 PRESSURE: 1471 19119 -30.5804 94.7041 -45.6564 18901.2 4.78958 67.0699 45.4565 19049.8 GPRESSURE: 1471 -1904.76 -59.0286 40.9256 -111.873 -2345.58 -14.4496 11.6035 -0.491099 -2451.12 ENERGY: 1471 255.2623 710.7026 1681.3768 28.4407 -248256.1866 24665.3977 56.3521 0.0000 0.0000 -220858.6544 0.0000 -220858.6544 -220858.6544 0.0000 19023.3328 -2233.8204 601161.1795 19023.3328 -2233.8204 LINE MINIMIZER BRACKET: DX 0 0.00262771 DU 0 15.6399 DUDX -39786.4 -39786.4 51779.5 PRESSURE: 1472 19104.1 -21.3357 98.1739 -36.2707 18916.5 5.36527 70.3989 45.9638 19051.7 GPRESSURE: 1472 -1923.15 -47.9918 48.4859 -96.9052 -2331.95 -14.5466 10.3252 -0.353868 -2447.16 ENERGY: 1472 217.2287 694.2697 1680.3430 26.7053 -248219.2937 24647.4450 56.2590 0.0000 0.0000 -220897.0430 0.0000 -220897.0430 -220897.0430 0.0000 19024.0864 -2234.0883 601161.1795 19024.0864 -2234.0883 LINE MINIMIZER BRACKET: DX 0.00114288 0.00148483 DU -22.7487 38.3886 DUDX -39786.4 -5.29999 51779.5 LINE MINIMIZER REDUCING GRADIENT FROM 40798 TO 40.798 PRESSURE: 1473 19089.4 -6.58731 89.7675 -21.5779 18930.2 20.9367 62.3661 61.8061 19095.1 GPRESSURE: 1473 -1943.5 -35.2571 26.7935 -82.5372 -2318.88 19.983 9.6839 13.5532 -2408.44 ENERGY: 1473 289.7310 723.6402 1681.4097 30.5980 -248308.1740 24693.6369 56.4701 0.0000 0.0000 -220832.6881 0.0000 -220832.6881 -220832.6881 0.0000 19038.2538 -2223.6096 601161.1795 19038.2538 -2223.6096 LINE MINIMIZER BRACKET: DX 0 0.00334334 DU 0 64.3549 DUDX -40798 -40798 79169.8 PRESSURE: 1474 19099.5 -16.1926 94.8638 -31.147 18924.3 9.18433 67.2139 49.8756 19067.9 GPRESSURE: 1474 -1929.83 -43.2123 40.7849 -91.6572 -2324.08 -3.33949 9.64204 3.84144 -2431.8 ENERGY: 1474 216.3023 693.5191 1679.7222 26.6401 -248253.0757 24660.4418 56.2911 0.0000 0.0000 -220920.1590 0.0000 -220920.1590 -220920.1590 0.0000 19030.5629 -2228.5693 601161.1795 19030.5629 -2228.5693 LINE MINIMIZER BRACKET: DX 0.00113579 0.00220754 DU -23.116 87.4709 DUDX -40798 -2.1395 79169.8 LINE MINIMIZER REDUCING GRADIENT FROM 38333.1 TO 38.3331 PRESSURE: 1475 19124 -18.8613 137.282 -33.7504 18921.4 0.350839 109.908 41.2773 19016.3 GPRESSURE: 1475 -1920.43 -48.7468 83.801 -96.3641 -2349.18 -15.136 67.366 -6.17983 -2503.93 ENERGY: 1475 321.1678 726.8130 1683.8412 30.4100 -248356.2400 24715.7143 56.4800 0.0000 0.0000 -220821.8137 0.0000 -220821.8137 -220821.8137 0.0000 19020.5568 -2257.8455 601161.1795 19020.5568 -2257.8455 LINE MINIMIZER BRACKET: DX 0 0.00379201 DU 0 98.3453 DUDX -38333.1 -38333.1 89992.5 PRESSURE: 1476 19107.6 -16.0661 106.83 -31.0011 18925.5 4.9116 79.2639 45.6714 19055.2 GPRESSURE: 1476 -1926.21 -44.0507 52.97 -92.2544 -2329.37 -7.95518 26.261 -0.328681 -2449.72 ENERGY: 1476 217.1248 691.7618 1680.1141 26.6756 -248287.7645 24673.9881 56.3042 0.0000 0.0000 -220941.7960 0.0000 -220941.7960 -220941.7960 0.0000 19029.4410 -2235.0988 601161.1795 19029.4410 -2235.0988 LINE MINIMIZER BRACKET: DX 0.00113088 0.00266112 DU -21.637 119.982 DUDX -38333.1 88.5387 89992.5 PRESSURE: 1477 19106.8 -16.0402 105.616 -30.9768 18925.5 5.27137 78.0389 46.0245 19056.6 GPRESSURE: 1477 -1926.54 -43.9309 51.7374 -92.1583 -2328.74 -7.53881 24.5868 0.0361706 -2447.79 ENERGY: 1477 215.8734 691.4939 1680.0421 26.6290 -248284.4297 24672.5218 56.3013 0.0000 0.0000 -220941.5683 0.0000 -220941.5683 -220941.5683 0.0000 19029.6306 -2234.3557 601161.1795 19029.6306 -2234.3557 LINE MINIMIZER BRACKET: DX 0.000113088 0.00266112 DU -0.227712 119.982 DUDX -3750.79 88.5387 89992.5 PRESSURE: 1478 19107.5 -16.0623 106.709 -30.9977 18925.6 4.94318 79.1428 45.7038 19055.4 GPRESSURE: 1478 -1926.24 -44.0338 52.8486 -92.2451 -2329.28 -7.9171 26.0958 -0.294259 -2449.53 ENERGY: 1478 216.9880 691.7305 1680.1065 26.6705 -248287.4167 24673.8427 56.3039 0.0000 0.0000 -220941.7745 0.0000 -220941.7745 -220941.7745 0.0000 19029.4670 -2235.0177 601161.1795 19029.4670 -2235.0177 LINE MINIMIZER BRACKET: DX 1.13088e-05 0.00266112 DU -0.021474 119.982 DUDX -295.423 88.5387 89992.5 PRESSURE: 1479 19107.6 -16.0621 106.819 -30.9983 18925.6 4.91888 79.2523 45.6795 19055.2 GPRESSURE: 1479 -1926.21 -44.0436 52.9568 -92.2502 -2329.35 -7.9477 26.248 -0.320751 -2449.71 ENERGY: 1479 217.1110 691.7586 1680.1133 26.6751 -248287.7171 24673.9716 56.3042 0.0000 0.0000 -220941.7833 0.0000 -220941.7833 -220941.7833 0.0000 19029.4448 -2235.0897 601161.1795 19029.4448 -2235.0897 LINE MINIMIZER BRACKET: DX 1.13088e-06 0.00266112 DU -0.0126943 119.982 DUDX 50.1316 88.5387 89992.5 PRESSURE: 1480 19107.6 -16.0658 106.83 -31.0005 18925.5 4.91117 79.2644 45.6715 19055.2 GPRESSURE: 1480 -1924.11 -45.141 49.2188 -90.8789 -2329.37 -10.8655 24.3251 -0.0464932 -2454.13 TIMING: 1480 CPU: 5.18755, 0.00330364/step Wall: 5.18755, 0.00330364/step, 0.000477192 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 217.1248 691.7618 1680.1141 26.6756 -248287.7691 24673.9883 56.3042 0.0000 0.0000 -220941.8004 0.0000 -220941.8004 -220941.8004 0.0000 19029.4411 -2235.8687 601161.1795 19029.4411 -2235.8687 LINE MINIMIZER REDUCING GRADIENT FROM 33951 TO 33.951 PRESSURE: 1481 19145 -9.04674 95.4326 -24.2599 18934.8 14.5749 67.5078 55.3887 19129.2 GPRESSURE: 1481 -1899.86 -36.073 38.6312 -78.1448 -2336.57 -5.55875 2.54826 -2.48678 -2395.35 ENERGY: 1481 267.0227 710.6569 1682.4508 31.4207 -248363.8417 24706.1041 56.3726 0.0000 0.0000 -220909.8139 0.0000 -220909.8139 -220909.8139 0.0000 19069.6411 -2210.5950 601161.1795 19069.6411 -2210.5950 LINE MINIMIZER BRACKET: DX 0 0.00322596 DU 0 31.9864 DUDX -33951 -33951 53566.9 PRESSURE: 1482 19122.4 -12.7424 101.945 -27.7845 18930.7 7.9759 74.2416 48.7573 19085.6 GPRESSURE: 1482 -1914.24 -41.0652 44.8186 -85.4269 -2330.72 -9.26173 15.5001 -1.38407 -2428.93 ENERGY: 1482 218.0765 690.4902 1680.1881 27.1128 -248319.6643 24684.4652 56.3054 0.0000 0.0000 -220963.0261 0.0000 -220963.0261 -220963.0261 0.0000 19046.2440 -2224.6287 601161.1795 19046.2440 -2224.6287 LINE MINIMIZER BRACKET: DX 0.00124839 0.00197757 DU -21.2257 53.2122 DUDX -33951 -86.7296 53566.9 PRESSURE: 1483 19124.7 -12.2878 101.23 -27.3463 18931.3 8.5364 73.502 49.3203 19090.2 GPRESSURE: 1483 -1912.73 -40.4857 44.1635 -84.6232 -2331.12 -8.96385 14.1411 -1.5539 -2425.25 ENERGY: 1483 220.3627 691.2771 1680.2963 27.3330 -248324.4803 24686.3494 56.3085 0.0000 0.0000 -220962.5532 0.0000 -220962.5532 -220962.5532 0.0000 19048.7451 -2223.0322 601161.1795 19048.7451 -2223.0322 LINE MINIMIZER BRACKET: DX 0.00124839 0.000197757 DU -21.2257 0.472925 DUDX -33951 -86.7296 5279.58 PRESSURE: 1484 19122.7 -12.6962 101.88 -27.7411 18930.8 8.02556 74.1729 48.807 19086 GPRESSURE: 1484 -1914.08 -41.0081 44.7592 -85.3458 -2330.77 -9.24046 15.3692 -1.40384 -2428.56 ENERGY: 1484 218.2789 690.5566 1680.1977 27.1328 -248320.1674 24684.6467 56.3057 0.0000 0.0000 -220963.0490 0.0000 -220963.0490 -220963.0490 0.0000 19046.4888 -2224.4738 601161.1795 19046.4888 -2224.4738 LINE MINIMIZER BRACKET: DX 1.97757e-05 0.000177981 DU -0.022887 0.495813 DUDX -86.7296 449.775 5279.58 PRESSURE: 1485 19122.6 -12.7074 101.89 -27.7514 18930.8 8.02908 74.1817 48.8097 19086 GPRESSURE: 1485 -1914.11 -41.0215 44.7686 -85.3605 -2330.76 -9.23325 15.3861 -1.39129 -2428.63 ENERGY: 1485 218.2502 690.5471 1680.1964 27.1300 -248320.1024 24684.6226 56.3056 0.0000 0.0000 -220963.0505 0.0000 -220963.0505 -220963.0505 0.0000 19046.4524 -2224.4972 601161.1795 19046.4524 -2224.4972 LINE MINIMIZER BRACKET: DX 1.70084e-05 2.76727e-06 DU -0.0243572 0.00147013 DUDX -86.7296 374.673 449.775 PRESSURE: 1486 19122.6 -12.7205 101.899 -27.7636 18930.8 8.02269 74.1909 48.8019 19085.9 GPRESSURE: 1486 -1914.13 -41.0363 44.7777 -85.3775 -2330.75 -9.23657 15.4008 -1.39603 -2428.67 ENERGY: 1486 218.2320 690.5411 1680.1955 27.1282 -248320.0874 24684.6064 56.3056 0.0000 0.0000 -220963.0785 0.0000 -220963.0785 -220963.0785 0.0000 19046.4262 -2224.5158 601161.1795 19046.4262 -2224.5158 LINE MINIMIZER BRACKET: DX 1.52449e-05 1.76357e-06 DU -0.0524095 0.0280523 DUDX -86.7296 326.869 374.673 PRESSURE: 1487 19122.6 -12.7163 101.898 -27.7597 18930.8 8.01425 74.1895 48.7968 19085.9 GPRESSURE: 1487 -1914.13 -41.0306 44.7731 -85.3763 -2330.74 -9.24377 15.4028 -1.39279 -2428.69 ENERGY: 1487 218.2163 690.5360 1680.1947 27.1267 -248320.0097 24684.5942 56.3056 0.0000 0.0000 -220963.0363 0.0000 -220963.0363 -220963.0363 0.0000 19046.4136 -2224.5208 601161.1795 19046.4136 -2224.5208 LINE MINIMIZER BRACKET: DX 1.52449e-06 1.76357e-06 DU -0.0422075 0.0280523 DUDX 285.432 326.869 374.673 PRESSURE: 1488 19122.6 -12.72 101.899 -27.7637 18930.8 8.02275 74.1908 48.8021 19085.9 GPRESSURE: 1488 -1914.13 -41.0358 44.7777 -85.3775 -2330.75 -9.23652 15.4008 -1.39581 -2428.67 ENERGY: 1488 218.2320 690.5411 1680.1955 27.1282 -248320.0876 24684.6064 56.3056 0.0000 0.0000 -220963.0788 0.0000 -220963.0788 -220963.0788 0.0000 19046.4261 -2224.5160 601161.1795 19046.4261 -2224.5160 LINE MINIMIZER REDUCING GRADIENT FROM 33109.5 TO 33.1095 PRESSURE: 1489 19111 -34.4133 111.828 -50.7186 18942.9 36.2483 83.645 76.5684 19049.9 GPRESSURE: 1489 -1936.53 -49.7438 65.2366 -101.853 -2313.72 12.7054 24.4966 19.1217 -2475.42 ENERGY: 1489 302.6104 722.7100 1683.6782 34.2210 -248412.9983 24731.2521 56.4628 0.0000 0.0000 -220882.0639 0.0000 -220882.0639 -220882.0639 0.0000 19034.5868 -2241.8886 601161.1795 19034.5868 -2241.8886 LINE MINIMIZER BRACKET: DX 0 0.00397266 DU 0 81.0149 DUDX -33109.5 -33109.5 73558.5 PRESSURE: 1490 19119.6 -19.2172 104.773 -34.6516 18937.3 15.217 76.919 55.8564 19076.5 GPRESSURE: 1490 -1920.29 -43.2955 50.9894 -90.0227 -2322.84 -3.63854 18.1375 3.77373 -2440.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 217.5569 690.1184 1680.3538 27.8994 -248352.0947 24696.4113 56.3219 0.0000 0.0000 -220983.4331 0.0000 -220983.4331 -220983.4331 0.0000 19044.4651 -2227.9467 601161.1795 19044.4651 -2227.9467 LINE MINIMIZER BRACKET: DX 0.00122922 0.00274344 DU -20.3544 101.369 DUDX -33109.5 -51.7141 73558.5 PRESSURE: 1491 19118.9 -20.7135 105.439 -36.2357 18938.4 17.0067 77.5511 57.6131 19074.2 GPRESSURE: 1491 -1921.75 -43.8674 52.3919 -91.1372 -2321.39 -2.24836 18.7548 5.06479 -2443.69 ENERGY: 1491 220.6949 691.2849 1680.5001 28.2410 -248358.8026 24699.3703 56.3295 0.0000 0.0000 -220982.3819 0.0000 -220982.3819 -220982.3819 0.0000 19043.8252 -2228.9444 601161.1795 19043.8252 -2228.9444 LINE MINIMIZER BRACKET: DX 0.00122922 0.000274344 DU -20.3544 1.05121 DUDX -33109.5 -51.7141 7325.07 PRESSURE: 1492 19119.6 -19.3717 104.842 -34.8152 18937.4 15.396 76.9836 56.032 19076.3 GPRESSURE: 1492 -1920.43 -43.3579 51.1325 -90.1412 -2322.67 -3.4974 18.1997 3.90218 -2441 ENERGY: 1492 217.8168 690.2142 1680.3666 27.9307 -248352.7231 24696.7020 56.3226 0.0000 0.0000 -220983.3702 0.0000 -220983.3702 -220983.3702 0.0000 19044.4119 -2228.0335 601161.1795 19044.4119 -2228.0335 LINE MINIMIZER BRACKET: DX 0.00122922 2.74344e-05 DU -20.3544 0.0628819 DUDX -33109.5 -51.7141 686 PRESSURE: 1493 19119.6 -19.2409 104.786 -34.6768 18937.3 15.239 76.9319 55.8771 19076.5 GPRESSURE: 1493 -1920.31 -43.3084 51.0113 -90.0446 -2322.81 -3.62012 18.1486 3.79082 -2440.74 ENERGY: 1493 217.5823 690.1277 1680.3550 27.9025 -248352.1457 24696.4431 56.3220 0.0000 0.0000 -220983.4131 0.0000 -220983.4131 -220983.4131 0.0000 19044.4617 -2227.9523 601161.1795 19044.4617 -2227.9523 LINE MINIMIZER BRACKET: DX 0.00122922 2.74344e-06 DU -20.3544 0.020061 DUDX -33109.5 -51.7141 21.9091 LINE MINIMIZER REDUCING GRADIENT FROM 33690.5 TO 33.6905 PRESSURE: 1494 19146.5 -14.6553 100.931 -31.5402 18977.2 8.91037 72.8749 48.8072 19065.7 GPRESSURE: 1494 -1903.78 -38.0411 52.9451 -79.7352 -2293.77 -17.7375 7.93326 -14.4712 -2466.24 ENERGY: 1494 268.5649 710.5616 1682.4348 28.9461 -248431.3278 24734.5414 56.4677 0.0000 0.0000 -220949.8113 0.0000 -220949.8113 -220949.8113 0.0000 19063.1481 -2221.2615 601161.1795 19063.1481 -2221.2615 LINE MINIMIZER BRACKET: DX 0 0.00328901 DU 0 33.6017 DUDX -33690.5 -33690.5 54010.7 PRESSURE: 1495 19129.9 -17.7024 103.001 -33.693 18955.3 11.5512 75.0678 51.9062 19073.3 GPRESSURE: 1495 -1914.03 -41.2393 51.6394 -86.0946 -2308.79 -9.63247 14.1033 -3.78718 -2449.01 ENERGY: 1495 217.8662 689.3139 1680.5433 27.4437 -248385.0858 24708.9251 56.3556 0.0000 0.0000 -221004.6381 0.0000 -221004.6381 -221004.6381 0.0000 19052.8223 -2223.9425 601161.1795 19052.8223 -2223.9425 LINE MINIMIZER BRACKET: DX 0.00126186 0.00202715 DU -21.2251 54.8268 DUDX -33690.5 -40.4934 54010.7 PRESSURE: 1496 19131.5 -17.4277 102.745 -33.5082 18957.9 11.1081 74.8008 51.4159 19072.7 GPRESSURE: 1496 -1913.04 -40.9083 51.7533 -85.4526 -2306.87 -10.5274 13.461 -4.93891 -2450.52 ENERGY: 1496 220.1450 690.1873 1680.6450 27.4717 -248390.0976 24711.1757 56.3636 0.0000 0.0000 -221004.1092 0.0000 -221004.1092 -221004.1092 0.0000 19054.0188 -2223.4738 601161.1795 19054.0188 -2223.4738 LINE MINIMIZER BRACKET: DX 0.00126186 0.000202715 DU -21.2251 0.528912 DUDX -33690.5 -40.4934 5368.14 PRESSURE: 1497 19130.1 -17.6683 102.971 -33.6682 18955.5 11.5028 75.0363 51.851 19073.2 GPRESSURE: 1497 -1913.94 -41.2002 51.6478 -86.0214 -2308.59 -9.7242 14.0338 -3.91021 -2449.16 ENERGY: 1497 218.0662 689.3887 1680.5526 27.4452 -248385.6061 24709.1433 56.3564 0.0000 0.0000 -221004.6537 0.0000 -221004.6537 -221004.6537 0.0000 19052.9379 -2223.8985 601161.1795 19052.9379 -2223.8985 LINE MINIMIZER BRACKET: DX 2.02715e-05 0.000182444 DU -0.0156049 0.544517 DUDX -40.4934 500.2 5368.14 PRESSURE: 1498 19130 -17.6771 102.978 -33.6756 18955.5 11.5125 75.0424 51.8621 19073.2 GPRESSURE: 1498 -1913.96 -41.2104 51.6476 -86.0377 -2308.62 -9.70623 14.0455 -3.88453 -2449.15 ENERGY: 1498 218.0263 689.3737 1680.5507 27.4449 -248385.5146 24709.0995 56.3562 0.0000 0.0000 -221004.6632 0.0000 -221004.6632 -221004.6632 0.0000 19052.9127 -2223.9101 601161.1795 19052.9127 -2223.9101 LINE MINIMIZER BRACKET: DX 1.62795e-05 3.99207e-06 DU -0.0251098 0.00950484 DUDX -40.4934 393.746 500.2 PRESSURE: 1499 19130 -17.6801 102.974 -33.6772 18955.5 11.5112 75.0389 51.8605 19073.2 GPRESSURE: 1499 -1913.96 -41.213 51.6413 -86.0429 -2308.65 -9.70619 14.0433 -3.88118 -2449.13 ENERGY: 1499 218.0099 689.3676 1680.5499 27.4448 -248385.4892 24709.0862 56.3561 0.0000 0.0000 -221004.6747 0.0000 -221004.6747 -221004.6747 0.0000 19052.9045 -2223.9129 601161.1795 19052.9045 -2223.9129 LINE MINIMIZER BRACKET: DX 1.46241e-05 1.65533e-06 DU -0.0365978 0.011488 DUDX -40.4934 349.553 393.746 PRESSURE: 1500 19130 -17.6777 102.988 -33.6752 18955.4 11.5237 75.055 51.8735 19073.2 GPRESSURE: 1500 -1914.5 -40.9069 52.8759 -86.9689 -2306.63 -12.1944 14.1631 -4.33993 -2449.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 217.9954 689.3621 1680.5493 27.4446 -248385.4382 24709.0694 56.3561 0.0000 0.0000 -221004.6613 0.0000 -221004.6613 -221004.6613 0.0000 19052.8975 -2223.5137 601161.1795 19052.8975 -2223.5137 LINE MINIMIZER BRACKET: DX 1.46241e-06 1.65533e-06 DU -0.0133931 0.011488 DUDX 310.563 349.553 393.746 PRESSURE: 1501 19130 -17.6802 102.972 -33.6775 18955.5 11.511 75.0394 51.8604 19073.2 GPRESSURE: 1501 -1914.49 -40.9071 52.8602 -86.9675 -2306.61 -12.2127 14.1425 -4.35885 -2449.44 ENERGY: 1501 218.0099 689.3676 1680.5499 27.4448 -248385.4877 24709.0861 56.3561 0.0000 0.0000 -221004.6734 0.0000 -221004.6734 -221004.6734 0.0000 19052.9038 -2223.5133 601161.1795 19052.9038 -2223.5133 LINE MINIMIZER REDUCING GRADIENT FROM 38592.8 TO 38.5928 PRESSURE: 1502 19150.9 -31.3954 103.371 -48.4029 18935.3 6.12026 75.2439 46.1212 19135.3 GPRESSURE: 1502 -1901.39 -61.1297 54.7781 -100.914 -2356.25 -31.1751 8.47509 -5.60423 -2384.88 ENERGY: 1502 243.5458 709.3761 1681.7362 27.5435 -248449.1456 24733.9374 56.4744 0.0000 0.0000 -220996.5322 0.0000 -220996.5322 -220996.5322 0.0000 19073.8479 -2214.1749 601161.1795 19073.8479 -2214.1749 LINE MINIMIZER BRACKET: DX 0 0.00219138 DU 0 8.14113 DUDX -38592.8 -38592.8 46052.2 PRESSURE: 1503 19139.5 -23.4895 102.881 -39.948 18948 7.75343 74.8592 47.9453 19102.3 GPRESSURE: 1503 -1908.46 -49.591 53.6149 -92.7808 -2327.35 -21.6813 11.4981 -5.75504 -2418.66 ENERGY: 1503 215.9960 693.4151 1680.6307 26.7830 -248416.2434 24719.0415 56.3954 0.0000 0.0000 -221023.9816 0.0000 -221023.9816 -221023.9816 0.0000 19063.3043 -2218.1573 601161.1795 19063.3043 -2218.1573 LINE MINIMIZER BRACKET: DX 0.000999478 0.0011919 DU -19.3083 27.4494 DUDX -38592.8 -12.488 46052.2 LINE MINIMIZER REDUCING GRADIENT FROM 31845.4 TO 31.8454 PRESSURE: 1504 19166.5 -14.0063 96.7094 -31.3715 19010.6 40.6407 68.4199 81.0556 19036.1 GPRESSURE: 1504 -1880.7 -42.4486 45.9048 -80.1403 -2262.65 21.1657 -12.1255 18.6555 -2513.73 ENERGY: 1504 278.0792 710.8400 1683.5213 30.0914 -248494.2022 24753.8650 56.4873 0.0000 0.0000 -220981.3180 0.0000 -220981.3180 -220981.3180 0.0000 19071.0685 -2219.0267 601161.1795 19071.0685 -2219.0267 LINE MINIMIZER BRACKET: DX 0 0.0032346 DU 0 42.6637 DUDX -31845.4 -31845.4 57956.9 PRESSURE: 1505 19149.4 -20.1108 100.411 -36.8899 18972.9 17.8753 72.2951 58.145 19079.9 GPRESSURE: 1505 -1898.11 -46.6891 50.7491 -87.9909 -2301.5 -7.17662 3.0349 2.24591 -2450.26 ENERGY: 1505 217.2940 692.7129 1681.0185 27.0012 -248446.1525 24729.5593 56.4088 0.0000 0.0000 -221042.1578 0.0000 -221042.1578 -221042.1578 0.0000 19067.4073 -2216.6246 601161.1795 19067.4073 -2216.6246 LINE MINIMIZER BRACKET: DX 0.00114363 0.00209097 DU -18.1762 60.8398 DUDX -31845.4 2.61155 57956.9 LINE MINIMIZER REDUCING GRADIENT FROM 35065.3 TO 35.0653 PRESSURE: 1506 19152 -28.6283 100.246 -46.2024 18933.1 -2.6984 72.0148 38.0158 19127.2 GPRESSURE: 1506 -1903.61 -52.7469 50.9791 -102.087 -2341.23 -34.8595 -3.20235 -7.67792 -2390.04 ENERGY: 1506 262.1262 702.7320 1681.7571 28.7857 -248527.1178 24769.7070 56.4472 0.0000 0.0000 -221025.5626 0.0000 -221025.5626 -221025.5626 0.0000 19070.7801 -2211.6263 601161.1795 19070.7801 -2211.6263 LINE MINIMIZER BRACKET: DX 0 0.00296935 DU 0 16.5952 DUDX -35065.3 -35065.3 46291.9 PRESSURE: 1507 19150.7 -23.6379 100.252 -40.7602 18957.4 8.38748 72.0863 48.8484 19101.3 GPRESSURE: 1507 -1900.36 -49.0217 50.8718 -93.8818 -2317.02 -19.3798 0.490141 -2.24277 -2422.8 ENERGY: 1507 218.6916 691.2589 1680.7390 27.0604 -248483.7084 24744.8950 56.4034 0.0000 0.0000 -221064.6600 0.0000 -221064.6600 -221064.6600 0.0000 19069.7775 -2213.3916 601161.1795 19069.7775 -2213.3916 LINE MINIMIZER BRACKET: DX 0.00128057 0.00168878 DU -22.5022 39.0974 DUDX -35065.3 -27.9354 46291.9 LINE MINIMIZER REDUCING GRADIENT FROM 39557.8 TO 39.5578 PRESSURE: 1508 19154.1 -18.3793 104.485 -36.3165 19001.9 7.79253 76.3701 48.4135 19087.8 GPRESSURE: 1508 -1913.72 -46.3595 56.2535 -87.7958 -2273.48 -15.2029 -2.13021 3.63631 -2448.69 ENERGY: 1508 251.2649 708.8366 1682.0759 29.2271 -248566.0041 24790.4280 56.4168 0.0000 0.0000 -221047.7548 0.0000 -221047.7548 -221047.7548 0.0000 19081.3085 -2211.9637 601161.1795 19081.3085 -2211.9637 LINE MINIMIZER BRACKET: DX 0 0.00256752 DU 0 16.9052 DUDX -39557.8 -39557.8 52543.2 PRESSURE: 1509 19152.5 -21.1099 101.718 -38.5824 18978 7.21678 73.574 47.7464 19096.5 GPRESSURE: 1509 -1905.52 -47.5192 52.8867 -90.9275 -2296.69 -18.0052 -0.883466 -0.164099 -2432.36 ENERGY: 1509 216.3135 691.7028 1680.7420 27.1138 -248521.3943 24762.6891 56.3892 0.0000 0.0000 -221086.4438 0.0000 -221086.4438 -221086.4438 0.0000 19075.6977 -2211.5243 601161.1795 19075.6977 -2211.5243 LINE MINIMIZER BRACKET: DX 0.00110058 0.00146695 DU -21.7838 38.689 DUDX -39557.8 -62.9999 52543.2 PRESSURE: 1510 19152.7 -20.8065 101.956 -38.3256 18980.6 7.16805 73.816 47.7063 19095.8 GPRESSURE: 1510 -1906.28 -47.3596 53.1932 -90.575 -2294.17 -17.7694 -1.0325 0.169902 -2433.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 217.8466 692.5636 1680.8076 27.2214 -248526.1513 24765.2436 56.3896 0.0000 0.0000 -221086.0790 0.0000 -221086.0790 -221086.0790 0.0000 19076.3697 -2211.4256 601161.1795 19076.3697 -2211.4256 LINE MINIMIZER BRACKET: DX 0.00110058 0.000146695 DU -21.7838 0.364858 DUDX -39557.8 -62.9999 5202.39 PRESSURE: 1511 19152.6 -21.0907 101.748 -38.5654 18978.3 7.21464 73.6059 47.7454 19096.4 GPRESSURE: 1511 -1905.59 -47.5141 52.9232 -90.9031 -2296.43 -17.9797 -0.890143 -0.124035 -2432.51 ENERGY: 1511 216.4472 691.7804 1680.7478 27.1235 -248521.8623 24762.9424 56.3893 0.0000 0.0000 -221086.4317 0.0000 -221086.4317 -221086.4317 0.0000 19075.7675 -2211.5119 601161.1795 19075.7675 -2211.5119 LINE MINIMIZER BRACKET: DX 0.00110058 1.46695e-05 DU -21.7838 0.0121093 DUDX -39557.8 -62.9999 463.367 PRESSURE: 1512 19152.5 -21.1085 101.716 -38.5812 18978.1 7.21832 73.5703 47.7505 19096.5 GPRESSURE: 1512 -1905.53 -47.5174 52.8834 -90.9263 -2296.66 -17.9989 -0.892473 -0.155317 -2432.37 ENERGY: 1512 216.3267 691.7105 1680.7425 27.1148 -248521.4226 24762.7117 56.3892 0.0000 0.0000 -221086.4272 0.0000 -221086.4272 -221086.4272 0.0000 19075.7068 -2211.5209 601161.1795 19075.7068 -2211.5209 LINE MINIMIZER BRACKET: DX 0.00110058 1.46695e-06 DU -21.7838 0.016563 DUDX -39557.8 -62.9999 -10.3741 PRESSURE: 1513 19152.5 -21.1098 101.718 -38.5823 18978 7.21684 73.5742 47.7463 19096.5 GPRESSURE: 1513 -1905.52 -47.5191 52.8867 -90.9275 -2296.69 -18.0051 -0.883315 -0.164111 -2432.35 ENERGY: 1513 216.3135 691.7028 1680.7420 27.1138 -248521.3936 24762.6892 56.3892 0.0000 0.0000 -221086.4431 0.0000 -221086.4431 -221086.4431 0.0000 19075.6980 -2211.5240 601161.1795 19075.6980 -2211.5240 LINE MINIMIZER REDUCING GRADIENT FROM 31864.9 TO 31.8649 PRESSURE: 1514 19204.6 -36.327 103.961 -54.4731 18962 9.12201 75.6575 49.2866 19129.4 GPRESSURE: 1514 -1868.56 -66.709 56.1931 -114.55 -2335.83 -14.2472 7.29773 12.4878 -2408.28 ENERGY: 1514 248.0134 699.9395 1681.5114 27.6319 -248592.0525 24796.8550 56.3742 0.0000 0.0000 -221081.7271 0.0000 -221081.7271 -221081.7271 0.0000 19098.6379 -2204.2225 601161.1795 19098.6379 -2204.2225 LINE MINIMIZER BRACKET: DX 0 0.00264422 DU 0 4.71601 DUDX -31864.9 -31864.9 35470.3 PRESSURE: 1515 19177.7 -27.5468 102.574 -45.3377 18972.2 7.30948 74.3551 47.6652 19112.6 GPRESSURE: 1515 -1887.53 -55.8665 54.2651 -101.401 -2313.45 -16.6664 2.83949 5.39267 -2419.93 ENERGY: 1515 217.8513 690.5757 1680.7114 26.7963 -248556.4761 24777.7667 56.3694 0.0000 0.0000 -221106.4054 0.0000 -221106.4054 -221106.4054 0.0000 19087.4992 -2206.9707 601161.1795 19087.4992 -2206.9707 LINE MINIMIZER BRACKET: DX 0.00125203 0.00139219 DU -19.9623 24.6783 DUDX -31864.9 7.67693 35470.3 LINE MINIMIZER REDUCING GRADIENT FROM 35222.3 TO 35.2223 PRESSURE: 1516 19198 -13.4296 112.789 -31.7457 19007.8 13.4822 84.1415 53.2264 19129.6 GPRESSURE: 1516 -1877.82 -37.8758 64.3484 -91.5731 -2277.03 -4.12159 15.4013 6.30075 -2422.06 ENERGY: 1516 240.2663 704.0750 1681.2828 27.7223 -248628.0495 24811.5568 56.3754 0.0000 0.0000 -221106.7710 0.0000 -221106.7710 -221106.7710 0.0000 19111.7917 -2192.3026 601161.1795 19111.7917 -2192.3026 PRESSURE: 1517 19217.4 -0.297817 124.312 -19.1403 19027.4 24.9048 95.236 64.0323 19144.3 GPRESSURE: 1517 -1870.06 -22.1057 75.1096 -83.8327 -2257.4 8.78887 28.4256 7.54138 -2431.02 ENERGY: 1517 353.8907 751.6441 1685.0223 33.4077 -248688.0858 24852.9017 56.4720 0.0000 0.0000 -220954.7473 0.0000 -220954.7473 -220954.7473 0.0000 19129.6991 -2186.1591 601161.1795 19129.6991 -2186.1591 LINE MINIMIZER BRACKET: DX 0.00218047 0.00218047 DU -0.365614 152.024 DUDX -35222.3 34736.4 103565 PRESSURE: 1518 19188 -20.3351 107.562 -38.3915 18992.2 9.7922 79.1275 49.8413 19121.4 GPRESSURE: 1518 -1882.41 -46.5868 59.2494 -96.2449 -2293.1 -10.4465 9.13416 5.88351 -2419.9 ENERGY: 1518 217.6544 692.9491 1680.5959 26.6707 -248593.8239 24793.8333 56.3611 0.0000 0.0000 -221125.7592 0.0000 -221125.7592 -221125.7592 0.0000 19100.5396 -2198.4700 601161.1795 19100.5396 -2198.4700 LINE MINIMIZER BRACKET: DX 0.00109547 0.001085 DU -19.3539 18.9883 DUDX -35222.3 -142.274 34736.4 PRESSURE: 1519 19189 -19.6249 108.076 -37.7059 18994 10.1174 79.62 50.1376 19122.2 GPRESSURE: 1519 -1881.94 -45.6841 59.759 -95.7468 -2291.31 -9.80668 9.76501 5.94909 -2420.04 ENERGY: 1519 218.8893 693.6619 1680.6282 26.7225 -248597.3986 24795.5145 56.3615 0.0000 0.0000 -221125.6207 0.0000 -221125.6207 -221125.6207 0.0000 19101.7302 -2197.7616 601161.1795 19101.7302 -2197.7616 LINE MINIMIZER BRACKET: DX 0.00109547 0.0001085 DU -19.3539 0.138584 DUDX -35222.3 -142.274 3341.51 PRESSURE: 1520 19188.1 -20.2655 107.621 -38.3235 18992.4 9.82829 79.1818 49.8742 19121.5 GPRESSURE: 1520 -1882.64 -42.5423 56.5585 -95.9406 -2293.98 -6.16028 6.34336 6.42747 -2424.83 TIMING: 1520 CPU: 5.32016, 0.00331539/step Wall: 5.32016, 0.00331539/step, 0.000442052 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 217.7677 693.0165 1680.5988 26.6754 -248594.1592 24793.9958 56.3611 0.0000 0.0000 -221125.7440 0.0000 -221125.7440 -221125.7440 0.0000 19100.6648 -2200.4828 601161.1795 19100.6648 -2200.4828 LINE MINIMIZER BRACKET: DX 0.00109547 1.085e-05 DU -19.3539 0.0152913 DUDX -35222.3 -142.274 206.03 PRESSURE: 1521 19188 -20.3281 107.574 -38.3818 18992.2 9.79556 79.1389 49.8442 19121.4 GPRESSURE: 1521 -1882.69 -42.6213 56.5083 -95.9837 -2294.14 -6.22024 6.29066 6.41534 -2424.84 ENERGY: 1521 217.6656 692.9558 1680.5962 26.6712 -248593.8842 24793.8524 56.3611 0.0000 0.0000 -221125.7819 0.0000 -221125.7819 -221125.7819 0.0000 19100.5488 -2200.5547 601161.1795 19100.5488 -2200.5547 LINE MINIMIZER BRACKET: DX 1.085e-06 9.765e-06 DU -0.0226129 0.0379042 DUDX -142.274 -107.516 206.03 PRESSURE: 1522 19188 -20.3187 107.573 -38.3743 18992.3 9.80844 79.1384 49.8579 19121.4 GPRESSURE: 1522 -1882.69 -42.6127 56.5108 -95.9772 -2294.12 -6.20698 6.28914 6.42785 -2424.84 ENERGY: 1522 217.6757 692.9618 1680.5965 26.6716 -248593.9087 24793.8711 56.3611 0.0000 0.0000 -221125.7709 0.0000 -221125.7709 -221125.7709 0.0000 19100.5626 -2200.5464 601161.1795 19100.5626 -2200.5464 LINE MINIMIZER BRACKET: DX 1.085e-06 9.765e-07 DU -0.0226129 0.0109745 DUDX -142.274 -107.516 -76.1266 PRESSURE: 1523 19188 -20.328 107.574 -38.3818 18992.2 9.79566 79.1387 49.8444 19121.4 GPRESSURE: 1523 -1882.69 -42.6213 56.5085 -95.9837 -2294.14 -6.22014 6.29046 6.41551 -2424.84 ENERGY: 1523 217.6656 692.9558 1680.5962 26.6712 -248593.8842 24793.8524 56.3611 0.0000 0.0000 -221125.7819 0.0000 -221125.7819 -221125.7819 0.0000 19100.5490 -2200.5545 601161.1795 19100.5490 -2200.5545 LINE MINIMIZER REDUCING GRADIENT FROM 36279.5 TO 36.2795 PRESSURE: 1524 19187.9 -23.3164 106.981 -41.9628 18974.2 -10.2585 78.0208 28.9334 19118.5 GPRESSURE: 1524 -1888.03 -41.905 48.7429 -103.674 -2314.17 -52.5622 12.4362 -14.9434 -2428.88 ENERGY: 1524 261.2298 715.9001 1681.8572 27.9533 -248686.5257 24844.6312 56.3986 0.0000 0.0000 -221098.5555 0.0000 -221098.5555 -221098.5555 0.0000 19093.5456 -2210.3593 601161.1795 19093.5456 -2210.3593 LINE MINIMIZER BRACKET: DX 0 0.00277722 DU 0 27.2263 DUDX -36279.5 -36279.5 55991.3 PRESSURE: 1525 19188.2 -21.1237 107.323 -39.4118 18988.1 0.885002 78.6818 40.5959 19120.9 GPRESSURE: 1525 -1884.41 -41.9361 53.4618 -98.6387 -2299.29 -24.8229 8.73337 -2.38437 -2424.88 ENERGY: 1525 216.1299 695.1228 1680.6238 26.6571 -248632.8702 24812.3484 56.3564 0.0000 0.0000 -221145.6318 0.0000 -221145.6318 -221145.6318 0.0000 19099.0704 -2202.8560 601161.1795 19099.0704 -2202.8560 LINE MINIMIZER BRACKET: DX 0.00109321 0.00168402 DU -19.85 47.0763 DUDX -36279.5 -34.3454 55991.3 LINE MINIMIZER REDUCING GRADIENT FROM 33863.9 TO 33.8639 PRESSURE: 1526 19224.5 -24.7936 104.994 -43.7891 19035.7 34.0115 75.8955 73.0892 19170.1 GPRESSURE: 1526 -1854.35 -46.8693 49.063 -104.307 -2255.9 14.3044 16.1597 15.793 -2393.94 ENERGY: 1526 243.4514 707.2760 1681.4035 28.9609 -248719.4950 24858.4688 56.3681 0.0000 0.0000 -221143.5663 0.0000 -221143.5663 -221143.5663 0.0000 19143.4301 -2168.0638 601161.1795 19143.4301 -2168.0638 LINE MINIMIZER BRACKET: DX 0 0.00296893 DU 0 2.06559 DUDX -33863.9 -33863.9 35243.9 PRESSURE: 1527 19206.7 -22.3101 106.096 -40.946 19012.6 16.6535 77.2301 56.0556 19145.6 GPRESSURE: 1527 -1868.96 -43.7833 51.1687 -100.915 -2276.68 -5.70092 12.255 6.48443 -2408.6 ENERGY: 1527 215.9616 695.2456 1680.3433 26.6274 -248678.2447 24833.4036 56.3421 0.0000 0.0000 -221170.3211 0.0000 -221170.3211 -221170.3211 0.0000 19121.6222 -2184.7486 601161.1795 19121.6222 -2184.7486 LINE MINIMIZER BRACKET: DX 0.00145458 0.00151435 DU -24.6893 26.7548 DUDX -33863.9 -28.662 35243.9 LINE MINIMIZER REDUCING GRADIENT FROM 39096.1 TO 39.0961 PRESSURE: 1528 19209.1 -26.9524 109.059 -46.4668 19016.8 -1.93545 79.4893 37.2676 19197 GPRESSURE: 1528 -1870.2 -55.3842 40.1882 -116.495 -2294.2 -38.8558 21.23 -18.0297 -2366.1 ENERGY: 1528 255.0334 705.2367 1681.9476 29.4834 -248770.9340 24881.0328 56.3934 0.0000 0.0000 -221161.8067 0.0000 -221161.8067 -221161.8067 0.0000 19140.9534 -2176.8346 601161.1795 19140.9534 -2176.8346 LINE MINIMIZER BRACKET: DX 0 0.00246813 DU 0 8.51436 DUDX -39096.1 -39096.1 46028.7 PRESSURE: 1529 19208.2 -24.1127 107.264 -43.1532 19016.1 7.00857 78.0758 46.3209 19170.1 GPRESSURE: 1529 -1869.11 -48.7476 45.8296 -107.749 -2283.21 -21.8179 16.1012 -5.60932 -2387.7 ENERGY: 1529 217.9718 694.9152 1680.6226 27.2220 -248723.5251 24853.9240 56.3491 0.0000 0.0000 -221192.5206 0.0000 -221192.5206 -221192.5206 0.0000 19131.4811 -2180.0061 601161.1795 19131.4811 -2180.0061 LINE MINIMIZER BRACKET: DX 0.001134 0.00133413 DU -22.1995 30.7139 DUDX -39096.1 -79.3077 46028.7 PRESSURE: 1530 19208.4 -24.3577 107.422 -43.4455 19016.3 6.00024 78.1964 45.3008 19172.9 GPRESSURE: 1530 -1869.17 -49.3691 45.2325 -108.586 -2284.14 -23.6111 16.5862 -6.93939 -2385.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 219.9861 695.4298 1680.7068 27.3711 -248728.5281 24856.4839 56.3517 0.0000 0.0000 -221192.1986 0.0000 -221192.1986 -221192.1986 0.0000 19132.5341 -2179.5685 601161.1795 19132.5341 -2179.5685 LINE MINIMIZER BRACKET: DX 0.001134 0.000133413 DU -22.1995 0.322046 DUDX -39096.1 -79.3077 4522.15 PRESSURE: 1531 19208.3 -24.1486 107.275 -43.1927 19016.1 6.90926 78.0813 46.2184 19170.4 GPRESSURE: 1531 -1869.11 -48.8212 45.7661 -107.843 -2283.29 -21.9961 16.1436 -5.7378 -2387.45 ENERGY: 1531 218.1563 694.9614 1680.6305 27.2361 -248723.9855 24854.1809 56.3493 0.0000 0.0000 -221192.4709 0.0000 -221192.4709 -221192.4709 0.0000 19131.5959 -2179.9521 601161.1795 19131.5959 -2179.9521 LINE MINIMIZER BRACKET: DX 0.001134 1.33413e-05 DU -22.1995 0.049688 DUDX -39096.1 -79.3077 380.72 PRESSURE: 1532 19208.2 -24.1187 107.276 -43.1582 19016.1 6.99861 78.0872 46.3081 19170.1 GPRESSURE: 1532 -1869.12 -48.7561 45.8368 -107.763 -2283.21 -21.8372 16.1193 -5.62219 -2387.67 ENERGY: 1532 217.9901 694.9197 1680.6233 27.2234 -248723.5342 24853.9449 56.3491 0.0000 0.0000 -221192.4837 0.0000 -221192.4837 -221192.4837 0.0000 19131.4956 -2179.9988 601161.1795 19131.4956 -2179.9988 LINE MINIMIZER BRACKET: DX 0.001134 1.33413e-06 DU -22.1995 0.0369514 DUDX -39096.1 -79.3077 -33.3671 PRESSURE: 1533 19208.2 -24.1127 107.264 -43.1532 19016.1 7.00865 78.0758 46.3208 19170.1 GPRESSURE: 1533 -1869.11 -48.7476 45.8296 -107.749 -2283.21 -21.8178 16.1012 -5.60936 -2387.7 ENERGY: 1533 217.9718 694.9152 1680.6225 27.2220 -248723.5244 24853.9240 56.3491 0.0000 0.0000 -221192.5199 0.0000 -221192.5199 -221192.5199 0.0000 19131.4811 -2180.0060 601161.1795 19131.4811 -2180.0060 LINE MINIMIZER REDUCING GRADIENT FROM 37617.3 TO 37.6173 PRESSURE: 1534 19217.6 -19.9201 115.566 -39.851 19030 34.4303 85.6625 73.7859 19151.6 GPRESSURE: 1534 -1863.96 -39.2716 45.7551 -104.805 -2275.84 12.7209 21.8294 21.9368 -2423.2 ENERGY: 1534 246.6107 697.6555 1681.8330 29.0476 -248804.2981 24898.9510 56.3931 0.0000 0.0000 -221193.8071 0.0000 -221193.8071 -221193.8071 0.0000 19133.0574 -2187.6669 601161.1795 19133.0574 -2187.6669 PRESSURE: 1535 19224.1 -17.1711 125.305 -37.9926 19032.1 67.2074 94.6851 106.608 19127.9 GPRESSURE: 1535 -1861.41 -31.3127 47.478 -103.024 -2280.11 49.5024 29.345 51.9481 -2466.96 ENERGY: 1535 376.7051 738.3532 1685.8766 35.8862 -248867.3503 24953.1545 56.5585 0.0000 0.0000 -221020.8161 0.0000 -221020.8161 -221020.8161 0.0000 19128.0088 -2202.8251 601161.1795 19128.0088 -2202.8251 LINE MINIMIZER BRACKET: DX 0.00234443 0.00234443 DU -1.28721 172.991 DUDX -37617.3 36450 110657 PRESSURE: 1536 19213.4 -21.7909 111.305 -41.2833 19024.7 20.2652 81.7534 59.598 19161.4 GPRESSURE: 1536 -1866.14 -43.7599 45.5594 -106.118 -2278.03 -4.66651 18.818 8.06055 -2404.51 ENERGY: 1536 219.7781 691.5808 1680.8674 27.4878 -248766.6389 24875.6924 56.3563 0.0000 0.0000 -221214.8761 0.0000 -221214.8761 -221214.8761 0.0000 19133.1549 -2182.8926 601161.1795 19133.1549 -2182.8926 LINE MINIMIZER BRACKET: DX 0.00118961 0.00115482 DU -22.3562 21.069 DUDX -37617.3 -143.025 36450 PRESSURE: 1537 19213.8 -21.5742 111.722 -41.1114 19025.4 21.6282 82.1345 60.9623 19160.5 GPRESSURE: 1537 -1865.9 -43.279 45.5643 -105.963 -2277.69 -2.95305 19.1042 9.42849 -2406.27 ENERGY: 1537 221.3476 691.7699 1680.9320 27.5868 -248770.6115 24877.9249 56.3586 0.0000 0.0000 -221214.6918 0.0000 -221214.6918 -221214.6918 0.0000 19133.2149 -2183.2882 601161.1795 19133.2149 -2183.2882 LINE MINIMIZER BRACKET: DX 0.00118961 0.000115482 DU -22.3562 0.184358 DUDX -37617.3 -143.025 3507.14 PRESSURE: 1538 19213.4 -21.7632 111.347 -41.2591 19024.8 20.3998 81.7927 59.7346 19161.3 GPRESSURE: 1538 -1866.13 -43.704 45.5598 -106.096 -2277.99 -4.49233 18.847 8.19836 -2404.69 ENERGY: 1538 219.9239 691.5956 1680.8735 27.4971 -248767.0717 24875.9148 56.3565 0.0000 0.0000 -221214.9102 0.0000 -221214.9102 -221214.9102 0.0000 19133.1566 -2182.9374 601161.1795 19133.1566 -2182.9374 LINE MINIMIZER BRACKET: DX 1.15482e-05 0.000103934 DU -0.0341105 0.218468 DUDX -143.025 221.945 3507.14 PRESSURE: 1539 19213.4 -21.7625 111.343 -41.2576 19024.8 20.3893 81.7887 59.7241 19161.3 GPRESSURE: 1539 -1866.13 -43.704 45.5578 -106.095 -2278.01 -4.50702 18.8436 8.18695 -2404.66 ENERGY: 1539 219.9092 691.5941 1680.8729 27.4962 -248767.0129 24875.8868 56.3565 0.0000 0.0000 -221214.8973 0.0000 -221214.8973 -221214.8973 0.0000 19133.1570 -2182.9317 601161.1795 19133.1570 -2182.9317 LINE MINIMIZER BRACKET: DX 1.15482e-06 0.000103934 DU -0.0129602 0.218468 DUDX 185.471 221.945 3507.14 PRESSURE: 1540 19213.4 -21.7632 111.348 -41.2595 19024.8 20.4015 81.7922 59.7355 19161.3 GPRESSURE: 1540 -1863.4 -42.1359 44.0373 -104.693 -2275.41 -6.68203 18.3886 8.3409 -2407.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 219.9239 691.5956 1680.8735 27.4971 -248767.0751 24875.9145 56.3565 0.0000 0.0000 -221214.9140 0.0000 -221214.9140 -221214.9140 0.0000 19133.1571 -2182.0519 601161.1795 19133.1571 -2182.0519 LINE MINIMIZER REDUCING GRADIENT FROM 37279.1 TO 37.2791 PRESSURE: 1541 19217.6 -26.7181 113.497 -47.2198 19038.3 5.59005 83.3835 44.6948 19230.5 GPRESSURE: 1541 -1863.65 -41.4352 47.1217 -105.567 -2263.51 -23.5165 20.0065 -7.63175 -2321.62 ENERGY: 1541 235.5378 700.4728 1681.2345 28.0752 -248839.6488 24918.6067 56.4064 0.0000 0.0000 -221219.3155 0.0000 -221219.3155 -221219.3155 0.0000 19162.1394 -2149.5953 601161.1795 19162.1394 -2149.5953 PRESSURE: 1542 19219.2 -33.0424 116.017 -54.5513 19040.6 -6.87551 85.3458 31.9987 19294.9 GPRESSURE: 1542 -1865.98 -43.0954 50.3688 -108.64 -2261.72 -38.655 21.7248 -22.1551 -2242.86 ENERGY: 1542 344.3605 751.5521 1684.4498 33.1586 -248894.2557 24970.9773 56.5849 0.0000 0.0000 -221053.1726 0.0000 -221053.1726 -221053.1726 0.0000 19184.9036 -2123.5206 601161.1795 19184.9036 -2123.5206 LINE MINIMIZER BRACKET: DX 0.00238751 0.00238751 DU -4.40152 166.143 DUDX -37279.1 33740.9 105581 PRESSURE: 1543 19215.9 -24.1942 112.449 -44.2189 19033.4 12.3161 82.6008 51.5297 19198.4 GPRESSURE: 1543 -1863.24 -41.4713 45.6339 -104.893 -2267.8 -15.7155 19.2743 -0.213063 -2361.33 ENERGY: 1543 216.4805 691.0361 1680.7040 27.2207 -248807.4021 24897.2485 56.3667 0.0000 0.0000 -221238.3455 0.0000 -221238.3455 -221238.3455 0.0000 19149.2241 -2164.1239 601161.1795 19149.2241 -2164.1239 LINE MINIMIZER BRACKET: DX 0.0012556 0.00113191 DU -23.4315 19.03 DUDX -37279.1 -65.9397 33740.9 PRESSURE: 1544 19216.1 -24.4316 112.539 -44.5055 19034 11.625 82.6642 50.8264 19201.6 GPRESSURE: 1544 -1863.26 -41.4458 45.7665 -104.938 -2267.28 -16.5052 19.3405 -0.963893 -2357.28 ENERGY: 1544 217.4408 691.5518 1680.7279 27.2594 -248810.7965 24899.2899 56.3693 0.0000 0.0000 -221238.1573 0.0000 -221238.1573 -221238.1573 0.0000 19150.5802 -2162.6040 601161.1795 19150.5802 -2162.6040 LINE MINIMIZER BRACKET: DX 0.0012556 0.000113191 DU -23.4315 0.188198 DUDX -37279.1 -65.9397 3302.95 PRESSURE: 1545 19216 -24.2312 112.451 -44.2616 19033.4 12.2439 82.6009 51.4553 19198.7 GPRESSURE: 1545 -1863.25 -41.4857 45.6378 -104.912 -2267.75 -15.799 19.2767 -0.292735 -2360.92 ENERGY: 1545 216.5671 691.0834 1680.7061 27.2241 -248807.7594 24897.4555 56.3669 0.0000 0.0000 -221238.3562 0.0000 -221238.3562 -221238.3562 0.0000 19149.3595 -2163.9719 601161.1795 19149.3595 -2163.9719 LINE MINIMIZER BRACKET: DX 1.13191e-05 0.000101872 DU -0.0106742 0.198872 DUDX -65.9397 270.937 3302.95 PRESSURE: 1546 19216 -24.2182 112.448 -44.2487 19033.4 12.2584 82.5964 51.4705 19198.6 GPRESSURE: 1546 -1863.25 -41.4748 45.6344 -104.901 -2267.76 -15.784 19.2713 -0.277435 -2360.97 ENERGY: 1546 216.5574 691.0781 1680.7059 27.2237 -248807.7259 24897.4325 56.3669 0.0000 0.0000 -221238.3614 0.0000 -221238.3614 -221238.3614 0.0000 19149.3416 -2163.9922 601161.1795 19149.3416 -2163.9922 LINE MINIMIZER BRACKET: DX 1.0056e-05 1.26311e-06 DU -0.0158453 0.00517106 DUDX -65.9397 233.333 270.937 PRESSURE: 1547 19215.9 -24.2131 112.452 -44.2428 19033.4 12.2617 82.6006 51.4748 19198.6 GPRESSURE: 1547 -1863.26 -41.4699 45.6406 -104.896 -2267.76 -15.7802 19.2739 -0.27439 -2361 ENERGY: 1547 216.5496 691.0739 1680.7057 27.2234 -248807.7140 24897.4132 56.3669 0.0000 0.0000 -221238.3813 0.0000 -221238.3813 -221238.3813 0.0000 19149.3270 -2164.0085 601161.1795 19149.3270 -2164.0085 LINE MINIMIZER BRACKET: DX 9.05036e-06 1.0056e-06 DU -0.0357642 0.0199189 DUDX -65.9397 203.223 233.333 PRESSURE: 1548 19215.9 -24.2118 112.451 -44.2411 19033.4 12.2688 82.5989 51.4821 19198.6 GPRESSURE: 1548 -1863.25 -41.4709 45.6393 -104.896 -2267.77 -15.7718 19.2738 -0.266958 -2361.04 ENERGY: 1548 216.5426 691.0701 1680.7055 27.2232 -248807.6807 24897.3916 56.3669 0.0000 0.0000 -221238.3809 0.0000 -221238.3809 -221238.3809 0.0000 19149.3137 -2164.0232 601161.1795 19149.3137 -2164.0232 LINE MINIMIZER BRACKET: DX 9.05036e-07 1.0056e-06 DU -0.000410679 0.0199189 DUDX 176.326 203.223 233.333 PRESSURE: 1549 19215.9 -24.213 112.453 -44.2427 19033.4 12.2616 82.6006 51.4746 19198.6 GPRESSURE: 1549 -1863.26 -41.4699 45.6407 -104.896 -2267.77 -15.7803 19.2739 -0.274611 -2361 ENERGY: 1549 216.5496 691.0739 1680.7057 27.2234 -248807.7140 24897.4132 56.3669 0.0000 0.0000 -221238.3814 0.0000 -221238.3814 -221238.3814 0.0000 19149.3268 -2164.0086 601161.1795 19149.3268 -2164.0086 LINE MINIMIZER REDUCING GRADIENT FROM 34616.4 TO 34.6164 PRESSURE: 1550 19237.6 -18.9137 111.763 -40.0188 19080.6 41.3354 81.5913 79.8484 19164.4 GPRESSURE: 1550 -1843.66 -35.2043 47.3982 -103.515 -2224.62 23.0925 8.53521 18.1165 -2418.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550 244.2657 700.1179 1682.1939 29.0309 -248881.6174 24937.3815 56.4520 0.0000 0.0000 -221232.1754 0.0000 -221232.1754 -221232.1754 0.0000 19160.8820 -2162.3961 601161.1795 19160.8820 -2162.3961 LINE MINIMIZER BRACKET: DX 0 0.00249447 DU 0 6.20594 DUDX -34616.4 -34616.4 39684.6 PRESSURE: 1551 19226.6 -21.5712 112.115 -42.1006 19057.5 25.3502 82.1153 64.2368 19183.2 GPRESSURE: 1551 -1853.6 -38.3227 46.4045 -104.071 -2245.59 2.2284 14.2376 8.20895 -2387.11 ENERGY: 1551 216.0278 690.2281 1680.8913 27.1314 -248844.2124 24915.0449 56.3917 0.0000 0.0000 -221258.4973 0.0000 -221258.4973 -221258.4973 0.0000 19155.7513 -2162.0990 601161.1795 19155.7513 -2162.0990 LINE MINIMIZER BRACKET: DX 0.00116361 0.00133086 DU -20.1159 26.3218 DUDX -34616.4 -22.3118 39684.6 LINE MINIMIZER REDUCING GRADIENT FROM 37045.6 TO 37.0456 PRESSURE: 1552 19256.7 -36.729 107.707 -58.2429 19036.4 4.36968 77.0528 42.3897 19241 GPRESSURE: 1552 -1838.3 -57.4568 39.3383 -129.644 -2292.49 -31.1936 3.83394 -16.9351 -2324.18 ENERGY: 1552 250.7488 704.5281 1682.2462 28.1222 -248921.9294 24948.7095 56.4919 0.0000 0.0000 -221251.0827 0.0000 -221251.0827 -221251.0827 0.0000 19178.0355 -2151.6551 601161.1795 19178.0355 -2151.6551 LINE MINIMIZER BRACKET: DX 0 0.00229331 DU 0 7.41457 DUDX -37045.6 -37045.6 43636.2 PRESSURE: 1553 19241.1 -27.732 109.921 -48.7145 19049.7 14.942 79.6198 53.4298 19210.1 GPRESSURE: 1553 -1845.68 -46.2166 42.9793 -114.949 -2265.31 -13.3983 9.31178 -3.63415 -2357.14 ENERGY: 1553 218.1723 691.6461 1681.1654 27.0909 -248882.0883 24929.5082 56.4243 0.0000 0.0000 -221278.0811 0.0000 -221278.0811 -221278.0811 0.0000 19166.9749 -2156.0405 601161.1795 19166.9749 -2156.0405 LINE MINIMIZER BRACKET: DX 0.00105461 0.00123869 DU -19.5839 26.9984 DUDX -37045.6 -57.729 43636.2 PRESSURE: 1554 19242.7 -28.5558 109.684 -49.5887 19048.6 13.8075 79.3479 52.2486 19213.3 GPRESSURE: 1554 -1844.85 -47.2551 42.6016 -116.334 -2267.82 -15.2045 8.75319 -4.99292 -2353.72 ENERGY: 1554 219.9701 692.3861 1681.2365 27.1424 -248886.2957 24931.3193 56.4297 0.0000 0.0000 -221277.8115 0.0000 -221277.8115 -221277.8115 0.0000 19168.1898 -2155.4647 601161.1795 19168.1898 -2155.4647 LINE MINIMIZER BRACKET: DX 0.00105461 0.000123869 DU -19.5839 0.269587 DUDX -37045.6 -57.729 4300.6 PRESSURE: 1555 19241.3 -27.8247 109.908 -48.8118 19049.6 14.8318 79.6022 53.3158 19210.4 GPRESSURE: 1555 -1845.59 -46.3311 42.9576 -115.097 -2265.54 -13.5746 9.26672 -3.76548 -2356.79 ENERGY: 1555 218.3375 691.7146 1681.1721 27.0956 -248882.4934 24929.6932 56.4249 0.0000 0.0000 -221278.0555 0.0000 -221278.0555 -221278.0555 0.0000 19167.1041 -2155.9755 601161.1795 19167.1041 -2155.9755 LINE MINIMIZER BRACKET: DX 0.00105461 1.23869e-05 DU -19.5839 0.0255985 DUDX -37045.6 -57.729 377.725 PRESSURE: 1556 19241.1 -27.7492 109.92 -48.7323 19049.7 14.9357 79.6182 53.4233 19210.2 GPRESSURE: 1556 -1845.68 -46.2356 42.9774 -114.972 -2265.33 -13.4129 9.30794 -3.64241 -2357.1 ENERGY: 1556 218.1887 691.6529 1681.1660 27.0914 -248882.1357 24929.5292 56.4244 0.0000 0.0000 -221278.0831 0.0000 -221278.0831 -221278.0831 0.0000 19166.9865 -2156.0350 601161.1795 19166.9865 -2156.0350 LINE MINIMIZER BRACKET: DX 1.23869e-06 1.11482e-05 DU -0.0019928 0.0275913 DUDX -57.729 -14.3131 377.725 LINE MINIMIZER REDUCING GRADIENT FROM 35075.6 TO 35.0756 PRESSURE: 1557 19249.1 -7.82044 110.03 -29.5054 19100.4 35.6455 78.7962 73.3416 19207.2 GPRESSURE: 1557 -1857.95 -25.0977 45.0762 -88.4532 -2223.87 16.9649 2.86085 10.7521 -2372.63 ENERGY: 1557 236.5810 706.6705 1681.9849 28.0257 -248953.7736 24960.9821 56.4948 0.0000 0.0000 -221283.0346 0.0000 -221283.0346 -221283.0346 0.0000 19185.5618 -2151.4857 601161.1795 19185.5618 -2151.4857 PRESSURE: 1558 19254.9 9.20754 111.04 -13.1786 19141.5 63.4095 78.8741 100.316 19200.5 GPRESSURE: 1558 -1871.31 -7.87923 47.9856 -66.3613 -2192.05 52.042 -3.10026 30.0413 -2394.28 ENERGY: 1558 339.1187 757.8052 1686.3136 34.9231 -249006.8191 25002.0471 56.6740 0.0000 0.0000 -221129.9374 0.0000 -221129.9374 -221129.9374 0.0000 19198.9658 -2152.5465 601161.1795 19198.9658 -2152.5465 LINE MINIMIZER BRACKET: DX 0.00238312 0.00238312 DU -4.95145 153.097 DUDX -35075.6 30949.6 97444.4 PRESSURE: 1559 19245.7 -16.8075 109.862 -38.1629 19077.9 25.0759 79.0651 63.144 19209.1 GPRESSURE: 1559 -1852.01 -34.5143 43.9928 -100.372 -2242.05 2.08806 5.84729 3.404 -2364.46 ENERGY: 1559 217.3561 695.1569 1681.1655 26.8881 -248922.4561 24945.1442 56.4483 0.0000 0.0000 -221300.2971 0.0000 -221300.2971 -221300.2971 0.0000 19177.5559 -2152.8419 601161.1795 19177.5559 -2152.8419 LINE MINIMIZER BRACKET: DX 0.00126652 0.0011166 DU -22.214 17.2625 DUDX -35075.6 -63.2298 30949.6 PRESSURE: 1560 19246 -15.886 109.875 -37.2745 19080.3 26.0667 79.0344 64.0973 19208.9 GPRESSURE: 1560 -1858.84 -31.4804 40.9253 -96.5737 -2241.68 2.9594 3.62905 1.10671 -2365.01 TIMING: 1560 CPU: 5.45249, 0.00330816/step Wall: 5.45249, 0.00330816/step, 0.00040433 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 218.4397 695.9502 1681.2125 26.9450 -248925.7841 24946.6398 56.4519 0.0000 0.0000 -221300.1450 0.0000 -221300.1450 -221300.1450 0.0000 19178.4054 -2155.1749 601161.1795 19178.4054 -2155.1749 LINE MINIMIZER BRACKET: DX 0.00126652 0.00011166 DU -22.214 0.152153 DUDX -35075.6 -63.2298 3031.08 PRESSURE: 1561 19245.7 -16.7136 109.875 -38.0726 19078.1 25.1712 79.074 63.2374 19209.1 GPRESSURE: 1561 -1858.32 -32.3538 40.8426 -97.6782 -2243.41 1.66141 3.90318 0.485255 -2364.34 ENERGY: 1561 217.4560 695.2327 1681.1698 26.8932 -248922.8217 24945.2873 56.4486 0.0000 0.0000 -221300.3340 0.0000 -221300.3340 -221300.3340 0.0000 19177.6315 -2155.3565 601161.1795 19177.6315 -2155.3565 LINE MINIMIZER BRACKET: DX 1.1166e-05 0.000100494 DU -0.0368827 0.189035 DUDX -63.2298 246.076 3031.08 PRESSURE: 1562 19245.7 -16.7229 109.879 -38.0808 19078.1 25.1601 79.0769 63.2253 19209.1 GPRESSURE: 1562 -1858.31 -32.3638 40.8455 -97.688 -2243.43 1.64497 3.90705 0.474312 -2364.33 ENERGY: 1562 217.4460 695.2251 1681.1694 26.8927 -248922.8045 24945.2764 56.4486 0.0000 0.0000 -221300.3465 0.0000 -221300.3465 -221300.3465 0.0000 19177.6221 -2155.3582 601161.1795 19177.6221 -2155.3582 LINE MINIMIZER BRACKET: DX 1.00494e-05 1.1166e-06 DU -0.0493446 0.0124619 DUDX -63.2298 215.255 246.076 PRESSURE: 1563 19245.7 -16.7324 109.879 -38.0907 19078.1 25.1529 79.0772 63.2192 19209.1 GPRESSURE: 1563 -1858.3 -32.3755 40.8475 -97.7021 -2243.45 1.63471 3.91121 0.470662 -2364.32 ENERGY: 1563 217.4369 695.2182 1681.1690 26.8922 -248922.7491 24945.2656 56.4486 0.0000 0.0000 -221300.3186 0.0000 -221300.3186 -221300.3186 0.0000 19177.6202 -2155.3538 601161.1795 19177.6202 -2155.3538 LINE MINIMIZER BRACKET: DX 1.00494e-06 1.1166e-06 DU -0.0278237 0.0124619 DUDX 187.431 215.255 246.076 PRESSURE: 1564 19245.7 -16.7233 109.879 -38.0808 19078.1 25.1603 79.0769 63.2255 19209.1 GPRESSURE: 1564 -1858.31 -32.3642 40.8454 -97.688 -2243.43 1.64512 3.90705 0.474539 -2364.33 ENERGY: 1564 217.4460 695.2251 1681.1694 26.8927 -248922.8045 24945.2764 56.4486 0.0000 0.0000 -221300.3464 0.0000 -221300.3464 -221300.3464 0.0000 19177.6220 -2155.3583 601161.1795 19177.6220 -2155.3583 LINE MINIMIZER REDUCING GRADIENT FROM 40520.8 TO 40.5208 PRESSURE: 1565 19261.4 -18.2433 115.342 -40.0176 19065.5 57.4743 83.7054 94.7943 19224.7 GPRESSURE: 1565 -1852.47 -34.7318 53.1412 -97.8141 -2266.27 29.1043 14.7668 41.1705 -2352.15 ENERGY: 1565 233.2052 702.9251 1681.5758 27.8042 -248984.0867 24976.8035 56.4878 0.0000 0.0000 -221305.2850 0.0000 -221305.2850 -221305.2850 0.0000 19183.8642 -2156.9605 601161.1795 19183.8642 -2156.9605 PRESSURE: 1566 19276.6 -20.0191 120.505 -42.206 19044.7 96.5725 88.0311 133.145 19235.5 GPRESSURE: 1566 -1847.26 -37.8378 64.8267 -98.1963 -2295.92 60.9596 25.1316 86.1736 -2347.55 ENERGY: 1566 339.7985 741.2841 1684.2627 32.3501 -249026.0760 25018.7706 56.6145 0.0000 0.0000 -221152.9956 0.0000 -221152.9956 -221152.9956 0.0000 19185.5977 -2163.5755 601161.1795 19185.5977 -2163.5755 LINE MINIMIZER BRACKET: DX 0.00204286 0.00204286 DU -4.93861 152.289 DUDX -40520.8 35752.5 113069 PRESSURE: 1567 19254.1 -17.5201 112.83 -39.1 19072.5 41.4916 81.5827 79.1622 19218.1 GPRESSURE: 1567 -1855.08 -33.5299 47.451 -97.7332 -2254.56 15.7555 9.74225 21.5836 -2356.89 ENERGY: 1567 214.5618 695.4464 1681.1028 26.9282 -248957.7563 24960.8505 56.4586 0.0000 0.0000 -221322.4081 0.0000 -221322.4081 -221322.4081 0.0000 19181.5566 -2155.5125 601161.1795 19181.5566 -2155.5125 LINE MINIMIZER BRACKET: DX 0.00108612 0.000956738 DU -22.0617 17.1231 DUDX -40520.8 -169.717 35752.5 PRESSURE: 1568 19254.9 -17.5854 113.091 -39.1825 19071.9 43.0359 81.8053 80.6697 19218.8 GPRESSURE: 1568 -1854.81 -33.6365 48.0332 -97.7289 -2255.65 17.0675 10.2556 23.5132 -2356.35 ENERGY: 1568 215.5290 695.8854 1681.1275 26.9800 -248960.5780 24962.3497 56.4606 0.0000 0.0000 -221322.2457 0.0000 -221322.2457 -221322.2457 0.0000 19181.8375 -2155.5998 601161.1795 19181.8375 -2155.5998 LINE MINIMIZER BRACKET: DX 0.00108612 9.56738e-05 DU -22.0617 0.162358 DUDX -40520.8 -169.717 3405.7 PRESSURE: 1569 19254.2 -17.5123 112.854 -39.093 19072.4 41.6442 81.6037 79.3101 19218.1 GPRESSURE: 1569 -1855.05 -33.5253 47.5078 -97.7182 -2254.67 15.8853 9.79171 21.7715 -2356.87 ENERGY: 1569 214.6496 695.4872 1681.1051 26.9330 -248958.0694 24960.9944 56.4588 0.0000 0.0000 -221322.4413 0.0000 -221322.4413 -221322.4413 0.0000 19181.5768 -2155.5290 601161.1795 19181.5768 -2155.5290 LINE MINIMIZER BRACKET: DX 9.56738e-06 8.61064e-05 DU -0.033241 0.195599 DUDX -169.717 187.701 3405.7 PRESSURE: 1570 19254.2 -17.5215 112.852 -39.1022 19072.4 41.6318 81.6021 79.2984 19218.1 GPRESSURE: 1570 -1855.06 -33.5367 47.5043 -97.7285 -2254.65 15.877 9.7856 21.7566 -2356.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 214.6407 695.4831 1681.1048 26.9325 -248958.0270 24960.9815 56.4587 0.0000 0.0000 -221322.4256 0.0000 -221322.4256 -221322.4256 0.0000 19181.5765 -2155.5257 601161.1795 19181.5765 -2155.5257 LINE MINIMIZER BRACKET: DX 9.56738e-07 8.61064e-05 DU -0.0157545 0.195599 DUDX 152.006 187.701 3405.7 PRESSURE: 1571 19254.2 -17.5122 112.854 -39.093 19072.4 41.644 81.6038 79.3102 19218.1 GPRESSURE: 1571 -1855.05 -33.5253 47.5079 -97.7182 -2254.67 15.8852 9.79178 21.7716 -2356.87 ENERGY: 1571 214.6496 695.4872 1681.1051 26.9330 -248958.0694 24960.9944 56.4588 0.0000 0.0000 -221322.4413 0.0000 -221322.4413 -221322.4413 0.0000 19181.5768 -2155.5290 601161.1795 19181.5768 -2155.5290 LINE MINIMIZER REDUCING GRADIENT FROM 37778.4 TO 37.7784 PRESSURE: 1572 19282.9 -19.1993 109.835 -40.9902 19113 34.5913 77.5717 71.5532 19255.2 GPRESSURE: 1572 -1829.23 -44.2278 47.839 -100.943 -2208.36 2.73276 6.72673 3.14695 -2328.11 ENERGY: 1572 246.2358 695.5715 1681.9121 28.5405 -249022.7337 24994.6706 56.5134 0.0000 0.0000 -221319.2899 0.0000 -221319.2899 -221319.2899 0.0000 19217.0254 -2121.9016 601161.1795 19217.0254 -2121.9016 LINE MINIMIZER BRACKET: DX 0 0.00220881 DU 0 3.15147 DUDX -37778.4 -37778.4 40695.6 PRESSURE: 1573 19268.6 -18.3481 111.752 -40.03 19093.1 37.3004 80.0143 74.6271 19236.5 GPRESSURE: 1573 -1842.11 -38.5901 47.9976 -99.2254 -2231.2 9.04585 8.67306 12.3075 -2342.13 ENERGY: 1573 217.4366 691.1903 1681.0114 26.9616 -248991.5909 24975.9815 56.4712 0.0000 0.0000 -221342.5383 0.0000 -221342.5383 -221342.5383 0.0000 19199.4059 -2138.4794 601161.1795 19199.4059 -2138.4794 LINE MINIMIZER BRACKET: DX 0.00106421 0.0011446 DU -20.097 23.2485 DUDX -37778.4 -96.2093 40695.6 PRESSURE: 1574 19270.1 -18.4256 111.595 -40.1189 19095.2 36.94 79.8036 74.2271 19238.4 GPRESSURE: 1574 -1840.78 -39.1367 48.0172 -99.3832 -2228.81 8.36734 8.51109 11.3447 -2340.66 ENERGY: 1574 219.1134 691.2086 1681.0542 27.0473 -248995.0098 24977.7252 56.4740 0.0000 0.0000 -221342.3871 0.0000 -221342.3871 -221342.3871 0.0000 19201.2300 -2136.7497 601161.1795 19201.2300 -2136.7497 LINE MINIMIZER BRACKET: DX 0.00106421 0.00011446 DU -20.097 0.151199 DUDX -37778.4 -96.2093 3972.16 PRESSURE: 1575 19268.7 -18.3448 111.729 -40.0282 19093.3 37.2725 79.9863 74.5952 19236.7 GPRESSURE: 1575 -1841.99 -38.6356 47.9975 -99.2318 -2230.95 8.98805 8.64587 12.2203 -2341.99 ENERGY: 1575 217.5923 691.1879 1681.0152 26.9694 -248991.9328 24976.1489 56.4714 0.0000 0.0000 -221342.5476 0.0000 -221342.5476 -221342.5476 0.0000 19199.5850 -2138.3088 601161.1795 19199.5850 -2138.3088 LINE MINIMIZER BRACKET: DX 1.1446e-05 0.000103014 DU -0.0092728 0.160471 DUDX -96.2093 310.336 3972.16 PRESSURE: 1576 19268.7 -18.3505 111.731 -40.0349 19093.3 37.2732 79.9883 74.5942 19236.7 GPRESSURE: 1576 -1842 -38.6323 47.9948 -99.2339 -2230.99 8.99221 8.64985 12.2267 -2342.01 ENERGY: 1576 217.5706 691.1882 1681.0146 26.9683 -248991.9285 24976.1323 56.4714 0.0000 0.0000 -221342.5831 0.0000 -221342.5831 -221342.5831 0.0000 19199.5567 -2138.3360 601161.1795 19199.5567 -2138.3360 LINE MINIMIZER BRACKET: DX 9.86087e-06 1.58509e-06 DU -0.0447944 0.0355216 DUDX -96.2093 254.343 310.336 PRESSURE: 1577 19268.7 -18.3503 111.737 -40.0331 19093.3 37.2722 79.9931 74.5941 19236.7 GPRESSURE: 1577 -1842.01 -38.6282 47.9973 -99.2325 -2231.02 8.99407 8.65332 12.2311 -2342.02 ENERGY: 1577 217.5571 691.1884 1681.0143 26.9677 -248991.9037 24976.1226 56.4714 0.0000 0.0000 -221342.5823 0.0000 -221342.5823 -221342.5823 0.0000 19199.5435 -2138.3491 601161.1795 19199.5435 -2138.3491 LINE MINIMIZER BRACKET: DX 9.86087e-07 1.58509e-06 DU -0.000834823 0.0355216 DUDX 219.186 254.343 310.336 PRESSURE: 1578 19268.7 -18.3506 111.731 -40.035 19093.3 37.2729 79.9884 74.5943 19236.7 GPRESSURE: 1578 -1842 -38.6324 47.9948 -99.2339 -2230.99 8.99194 8.64996 12.2268 -2342.01 ENERGY: 1578 217.5706 691.1882 1681.0146 26.9683 -248991.9288 24976.1323 56.4714 0.0000 0.0000 -221342.5833 0.0000 -221342.5833 -221342.5833 0.0000 19199.5568 -2138.3360 601161.1795 19199.5568 -2138.3360 LINE MINIMIZER REDUCING GRADIENT FROM 33161.6 TO 33.1616 PRESSURE: 1579 19263.8 -24.0122 105.191 -45.8527 19071 24.4716 72.2616 61.085 19214.2 GPRESSURE: 1579 -1853.33 -51.8406 39.1863 -104.786 -2262.04 -12.5557 -2.10144 0.0459131 -2369.23 ENERGY: 1579 244.2351 703.8805 1681.1933 27.2770 -249060.6695 25011.7859 56.5708 0.0000 0.0000 -221335.7270 0.0000 -221335.7270 -221335.7270 0.0000 19182.9783 -2161.5323 601161.1795 19182.9783 -2161.5323 LINE MINIMIZER BRACKET: DX 0 0.00251668 DU 0 6.85638 DUDX -33161.6 -33161.6 38741 PRESSURE: 1580 19266.8 -20.7326 108.948 -42.4886 19084.1 30.7862 76.6567 67.779 19227.1 GPRESSURE: 1580 -1850.47 -44.5454 45.0513 -101.565 -2245.68 2.50934 0.224112 10.9444 -2354.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 217.1354 691.7813 1680.7618 26.6388 -249026.0189 24991.3103 56.5011 0.0000 0.0000 -221361.8903 0.0000 -221361.8903 -221361.8903 0.0000 19192.6825 -2150.3793 601161.1795 19192.6825 -2150.3793 LINE MINIMIZER BRACKET: DX 0.00116281 0.00135387 DU -19.307 26.1634 DUDX -33161.6 -59.9678 38741 PRESSURE: 1581 19266.6 -21.029 108.604 -42.7929 19082.9 30.0876 76.2478 67.0436 19225.9 GPRESSURE: 1581 -1851.08 -45.2442 44.5969 -101.859 -2247.35 1.34331 -0.343508 10.2805 -2356.45 ENERGY: 1581 218.5074 692.4395 1680.7702 26.6538 -249029.7127 24993.2244 56.5063 0.0000 0.0000 -221361.6110 0.0000 -221361.6110 -221361.6110 0.0000 19191.7929 -2151.6254 601161.1795 19191.7929 -2151.6254 LINE MINIMIZER BRACKET: DX 0.00116281 0.000135387 DU -19.307 0.279361 DUDX -33161.6 -59.9678 3807.14 PRESSURE: 1582 19266.8 -20.7553 108.921 -42.5129 19084 30.6985 76.6225 67.6892 19227 GPRESSURE: 1582 -1850.53 -44.6072 45.0151 -101.587 -2245.85 2.37217 0.174506 10.862 -2355.13 ENERGY: 1582 217.2592 691.8415 1680.7623 26.6398 -249026.4056 24991.5059 56.5016 0.0000 0.0000 -221361.8952 0.0000 -221361.8952 -221361.8952 0.0000 19192.5932 -2150.5036 601161.1795 19192.5932 -2150.5036 LINE MINIMIZER BRACKET: DX 1.35387e-05 0.000121848 DU -0.00488919 0.28425 DUDX -59.9678 326.479 3807.14 PRESSURE: 1583 19266.8 -20.7485 108.926 -42.5036 19084.1 30.7308 76.6289 67.7212 19227 GPRESSURE: 1583 -1850.53 -44.591 45.0208 -101.58 -2245.8 2.41731 0.185164 10.8906 -2355.08 ENERGY: 1583 217.2295 691.8271 1680.7622 26.6395 -249026.2929 24991.4565 56.5015 0.0000 0.0000 -221361.8766 0.0000 -221361.8766 -221361.8766 0.0000 19192.6174 -2150.4702 601161.1795 19192.6174 -2150.4702 LINE MINIMIZER BRACKET: DX 3.21412e-06 0.000121848 DU -0.0186676 0.28425 DUDX 234.792 326.479 3807.14 PRESSURE: 1584 19266.8 -20.7551 108.921 -42.5128 19084 30.698 76.6226 67.6893 19227 GPRESSURE: 1584 -1850.53 -44.6071 45.0152 -101.587 -2245.85 2.37164 0.174591 10.862 -2355.13 ENERGY: 1584 217.2592 691.8415 1680.7623 26.6398 -249026.4057 24991.5059 56.5016 0.0000 0.0000 -221361.8954 0.0000 -221361.8954 -221361.8954 0.0000 19192.5933 -2150.5034 601161.1795 19192.5933 -2150.5034 LINE MINIMIZER REDUCING GRADIENT FROM 29962.8 TO 29.9628 PRESSURE: 1585 19285.5 -15.8212 101.542 -37.9592 19112.8 58.9832 68.2244 94.7587 19252 GPRESSURE: 1585 -1831.8 -37.5923 40.1445 -90.262 -2216.96 35.4794 -9.19309 42.8746 -2333.25 ENERGY: 1585 237.5324 701.5177 1682.1442 27.4452 -249083.8134 25020.5401 56.6162 0.0000 0.0000 -221358.0174 0.0000 -221358.0174 -221358.0174 0.0000 19216.7568 -2127.3334 601161.1795 19216.7568 -2127.3334 LINE MINIMIZER BRACKET: DX 0 0.00268844 DU 0 3.87796 DUDX -29962.8 -29962.8 32981.1 PRESSURE: 1586 19276 -18.2334 105.063 -40.1696 19098.7 43.5545 72.2776 79.9659 19239.8 GPRESSURE: 1586 -1841.37 -40.9412 42.4638 -95.9284 -2231.16 17.8739 -4.59904 25.867 -2343.39 ENERGY: 1586 215.9119 691.1887 1680.8717 26.3008 -249056.0151 25004.0791 56.5420 0.0000 0.0000 -221381.1210 0.0000 -221381.1210 -221381.1210 0.0000 19204.8294 -2138.6411 601161.1795 19204.8294 -2138.6411 LINE MINIMIZER BRACKET: DX 0.00128248 0.00140596 DU -19.2256 23.1036 DUDX -29962.8 -25.5809 32981.1 LINE MINIMIZER REDUCING GRADIENT FROM 31999.6 TO 31.9996 PRESSURE: 1587 19290.8 -31.8295 124.185 -54.441 19088.7 48.3938 90.7137 83.0225 19275.8 GPRESSURE: 1587 -1822.08 -58.4361 69.4816 -116.295 -2246.6 19.2902 25.0275 29.9309 -2311.53 ENERGY: 1587 248.6207 701.0889 1682.3082 27.7491 -249116.4342 25032.8163 56.6780 0.0000 0.0000 -221367.1730 0.0000 -221367.1730 -221367.1730 0.0000 19218.4160 -2126.7341 601161.1795 19218.4160 -2126.7341 LINE MINIMIZER BRACKET: DX 0 0.00248116 DU 0 13.948 DUDX -31999.6 -31999.6 43447.7 PRESSURE: 1588 19282.7 -23.4511 113.209 -45.6752 19095.7 44.8844 80.1323 80.5395 19256 GPRESSURE: 1588 -1832.73 -47.7604 54.0088 -103.998 -2236.42 18.018 8.0033 27.132 -2328.75 ENERGY: 1588 216.3415 690.3621 1681.1060 26.4524 -249083.9298 25015.0444 56.5862 0.0000 0.0000 -221398.0372 0.0000 -221398.0372 -221398.0372 0.0000 19211.4494 -2132.6346 601161.1795 19211.4494 -2132.6346 LINE MINIMIZER BRACKET: DX 0.00105521 0.00142596 DU -16.9162 30.8642 DUDX -31999.6 -23.3669 43447.7 LINE MINIMIZER REDUCING GRADIENT FROM 31246.8 TO 31.2468 PRESSURE: 1589 19292.6 -22.5845 110.403 -45.5199 19110.7 35.6763 76.9175 69.5231 19236.1 GPRESSURE: 1589 -1826.56 -55.6895 46.6455 -108.136 -2228.62 3.35802 7.56142 5.65154 -2362.75 ENERGY: 1589 237.9612 699.6573 1681.7463 29.2275 -249147.8383 25043.7046 56.7039 0.0000 0.0000 -221398.8374 0.0000 -221398.8374 -221398.8374 0.0000 19213.1382 -2139.3070 601161.1795 19213.1382 -2139.3070 PRESSURE: 1590 19302.1 -21.2545 107.089 -44.9015 19116.1 30.7114 73.196 62.7526 19216.3 GPRESSURE: 1590 -1820.31 -64.1616 39.2266 -112.496 -2231.89 -9.49702 7.40571 -13.9236 -2397.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 344.0135 739.0111 1685.1372 36.5680 -249193.4900 25083.6249 56.9134 0.0000 0.0000 -221248.2219 0.0000 -221248.2219 -221248.2219 0.0000 19211.4981 -2150.0047 601161.1795 19211.4981 -2150.0047 LINE MINIMIZER BRACKET: DX 0.00242325 0.00242325 DU -0.800203 150.616 DUDX -31246.8 30658.1 93217.1 PRESSURE: 1591 19287.8 -23.0603 111.868 -45.6451 19104.6 39.7237 78.5848 74.4651 19246 GPRESSURE: 1591 -1829.52 -51.6425 50.3659 -106.048 -2231.02 10.3992 7.76856 16.0939 -2345.63 ENERGY: 1591 216.6481 691.2810 1681.1001 27.3204 -249118.4569 25028.2617 56.6342 0.0000 0.0000 -221417.2115 0.0000 -221417.2115 -221417.2115 0.0000 19212.8020 -2135.3903 601161.1795 19212.8020 -2135.3903 LINE MINIMIZER BRACKET: DX 0.00122454 0.00119871 DU -19.1742 18.374 DUDX -31246.8 -89.8687 30658.1 PRESSURE: 1592 19288.3 -23.0292 111.723 -45.6484 19105.3 39.2799 78.4194 73.9299 19245 GPRESSURE: 1592 -1829.21 -52.0468 49.9918 -106.263 -2230.64 9.68414 7.7409 15.0408 -2347.3 ENERGY: 1592 217.8439 691.7835 1681.1351 27.4623 -249121.5480 25029.6990 56.6401 0.0000 0.0000 -221416.9840 0.0000 -221416.9840 -221416.9840 0.0000 19212.8923 -2135.7154 601161.1795 19212.8923 -2135.7154 LINE MINIMIZER BRACKET: DX 0.00122454 0.000119871 DU -19.1742 0.227457 DUDX -31246.8 -89.8687 2973.59 PRESSURE: 1593 19287.9 -23.0661 111.845 -45.6525 19104.7 39.6804 78.5591 74.4112 19245.9 GPRESSURE: 1593 -1829.48 -51.6902 50.3207 -106.078 -2230.98 10.3292 7.75928 15.9914 -2345.79 ENERGY: 1593 216.7583 691.3279 1681.1033 27.3341 -249118.7493 25028.4073 56.6348 0.0000 0.0000 -221417.1835 0.0000 -221417.1835 -221417.1835 0.0000 19212.8192 -2135.4150 601161.1795 19212.8192 -2135.4150 LINE MINIMIZER BRACKET: DX 0.00122454 1.19871e-05 DU -19.1742 0.0279757 DUDX -31246.8 -89.8687 216.508 PRESSURE: 1594 19287.8 -23.068 111.868 -45.6512 19104.6 39.7229 78.584 74.463 19246 GPRESSURE: 1594 -1829.51 -51.6553 50.3611 -106.056 -2231.02 10.3923 7.76947 16.0879 -2345.65 ENERGY: 1594 216.6590 691.2857 1681.1004 27.3217 -249118.5029 25028.2753 56.6342 0.0000 0.0000 -221417.2265 0.0000 -221417.2265 -221417.2265 0.0000 19212.8033 -2135.3941 601161.1795 19212.8033 -2135.3941 LINE MINIMIZER BRACKET: DX 1.19871e-06 1.07884e-05 DU -0.015025 0.0430008 DUDX -89.8687 -59.2852 216.508 PRESSURE: 1595 19287.8 -23.067 111.86 -45.6498 19104.6 39.7257 78.5769 74.4637 19246 GPRESSURE: 1595 -1829.52 -51.6582 50.3509 -106.058 -2231.02 10.3931 7.76453 16.0857 -2345.67 ENERGY: 1595 216.6689 691.2899 1681.1007 27.3230 -249118.5452 25028.2870 56.6343 0.0000 0.0000 -221417.2415 0.0000 -221417.2415 -221417.2415 0.0000 19212.7980 -2135.4026 601161.1795 19212.7980 -2135.4026 LINE MINIMIZER BRACKET: DX 1.07884e-06 9.70958e-06 DU -0.0149853 0.0579861 DUDX -59.2852 -31.6151 216.508 PRESSURE: 1596 19287.8 -23.0674 111.854 -45.6517 19104.6 39.7129 78.5707 74.4502 19246 GPRESSURE: 1596 -1829.52 -51.6606 50.3449 -106.062 -2231.01 10.3777 7.75835 16.0685 -2345.67 ENERGY: 1596 216.6777 691.2937 1681.1010 27.3241 -249118.5503 25028.3033 56.6343 0.0000 0.0000 -221417.2163 0.0000 -221417.2163 -221417.2163 0.0000 19212.8061 -2135.3977 601161.1795 19212.8061 -2135.3977 LINE MINIMIZER BRACKET: DX 1.07884e-06 9.70958e-07 DU -0.0149853 0.0252086 DUDX -59.2852 -31.6151 -6.97244 PRESSURE: 1597 19287.8 -23.0669 111.86 -45.6498 19104.6 39.7261 78.5769 74.464 19246 GPRESSURE: 1597 -1829.52 -51.6582 50.3508 -106.059 -2231.02 10.3935 7.76454 16.086 -2345.67 ENERGY: 1597 216.6689 691.2899 1681.1007 27.3230 -249118.5454 25028.2870 56.6343 0.0000 0.0000 -221417.2416 0.0000 -221417.2416 -221417.2416 0.0000 19212.7981 -2135.4025 601161.1795 19212.7981 -2135.4025 LINE MINIMIZER REDUCING GRADIENT FROM 33606.2 TO 33.6062 PRESSURE: 1598 19303.7 -25.4755 103.125 -48.6159 19128 53.9396 69.3337 87.2447 19296 GPRESSURE: 1598 -1830.29 -51.6818 36.5684 -105.455 -2216.83 29.5882 -1.0112 31.0489 -2294.54 ENERGY: 1598 230.0191 700.3633 1680.8912 28.2938 -249174.8789 25051.7833 56.7086 0.0000 0.0000 -221426.8196 0.0000 -221426.8196 -221426.8196 0.0000 19242.5839 -2113.8867 601161.1795 19242.5839 -2113.8867 PRESSURE: 1599 19320.2 -29.0803 95.2422 -52.7791 19146.3 71.7761 60.9448 103.651 19344.9 GPRESSURE: 1599 -1829.4 -53.0474 23.5158 -105.962 -2206.42 50.8439 -8.81713 48.0023 -2245.79 ENERGY: 1599 305.1404 739.6651 1683.0580 32.4017 -249213.9571 25085.9865 56.8492 0.0000 0.0000 -221310.8562 0.0000 -221310.8562 -221310.8562 0.0000 19270.4533 -2093.8700 601161.1795 19270.4533 -2093.8700 LINE MINIMIZER BRACKET: DX 0.00213112 0.00213112 DU -9.57799 115.963 DUDX -33606.2 24823.6 84299.9 PRESSURE: 1600 19297 -24.2997 106.724 -47.2063 19118.8 47.5048 73.1474 81.4195 19275 GPRESSURE: 1600 -1836.7 -54.6688 41.4328 -111.988 -2222.69 22.4356 1.11307 24.9021 -2320.51 TIMING: 1600 CPU: 5.58476, 0.00330665/step Wall: 5.58476, 0.00330665/step, 0.000367405 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 216.7840 692.8750 1680.6893 27.4757 -249153.1072 25040.6469 56.6690 0.0000 0.0000 -221437.9673 0.0000 -221437.9673 -221437.9673 0.0000 19230.2595 -2126.6321 601161.1795 19230.2595 -2126.6321 LINE MINIMIZER BRACKET: DX 0.00122891 0.000902212 DU -20.7257 11.1477 DUDX -33606.2 -75.1023 24823.6 PRESSURE: 1601 19297.6 -24.4067 106.353 -47.3361 19119.7 48.1118 72.7562 81.9647 19277.1 GPRESSURE: 1601 -1836.73 -54.6748 40.8453 -111.965 -2222.11 23.2468 0.746849 25.5359 -2318.35 ENERGY: 1601 217.6068 693.3786 1680.6900 27.5312 -249155.4012 25041.6731 56.6725 0.0000 0.0000 -221437.8490 0.0000 -221437.8490 -221437.8490 0.0000 19231.5125 -2125.7300 601161.1795 19231.5125 -2125.7300 LINE MINIMIZER BRACKET: DX 0.00122891 9.02212e-05 DU -20.7257 0.118321 DUDX -33606.2 -75.1023 2402.53 PRESSURE: 1602 19297.1 -24.3083 106.688 -47.2161 19118.9 47.5626 73.1111 81.4702 19275.2 GPRESSURE: 1602 -1836.69 -54.6675 41.3753 -111.984 -2222.62 22.5121 1.08206 24.9619 -2320.29 ENERGY: 1602 216.8612 692.9230 1680.6892 27.4810 -249153.2895 25040.7488 56.6694 0.0000 0.0000 -221437.9170 0.0000 -221437.9170 -221437.9170 0.0000 19230.3945 -2126.5321 601161.1795 19230.3945 -2126.5321 LINE MINIMIZER BRACKET: DX 0.00122891 9.02212e-06 DU -20.7257 0.0503301 DUDX -33606.2 -75.1023 172.456 PRESSURE: 1603 19297 -24.3029 106.725 -47.21 19118.8 47.5091 73.1475 81.4223 19275.1 GPRESSURE: 1603 -1836.7 -54.6703 41.4329 -111.992 -2222.69 22.4396 1.11439 24.9063 -2320.48 ENERGY: 1603 216.7916 692.8798 1680.6893 27.4762 -249153.1274 25040.6547 56.6691 0.0000 0.0000 -221437.9667 0.0000 -221437.9667 -221437.9667 0.0000 19230.2735 -2126.6213 601161.1795 19230.2735 -2126.6213 LINE MINIMIZER BRACKET: DX 0.00122891 9.02212e-07 DU -20.7257 0.000627827 DUDX -33606.2 -75.1023 -50.4263 PRESSURE: 1604 19297 -24.2993 106.723 -47.2064 19118.8 47.5048 73.1476 81.4196 19275 GPRESSURE: 1604 -1836.7 -54.6684 41.4326 -111.988 -2222.69 22.4356 1.11317 24.9023 -2320.51 ENERGY: 1604 216.7840 692.8750 1680.6893 27.4757 -249153.1069 25040.6468 56.6690 0.0000 0.0000 -221437.9671 0.0000 -221437.9671 -221437.9671 0.0000 19230.2596 -2126.6320 601161.1795 19230.2596 -2126.6320 LINE MINIMIZER REDUCING GRADIENT FROM 33323.6 TO 33.3236 PRESSURE: 1605 19309.8 -11.7138 102.672 -35.0176 19136.6 48.4872 68.5591 81.291 19269.5 GPRESSURE: 1605 -1832.29 -35.4582 35.4765 -95.8704 -2214.04 22.615 -5.2397 24.7462 -2338.2 ENERGY: 1605 229.9849 698.4255 1682.0613 27.8071 -249203.7598 25067.5165 56.6982 0.0000 0.0000 -221441.2662 0.0000 -221441.2662 -221441.2662 0.0000 19238.6387 -2128.1784 601161.1795 19238.6387 -2128.1784 PRESSURE: 1606 19320.5 -0.748482 100.988 -24.4516 19151.2 52.8099 66.3373 84.505 19260.3 GPRESSURE: 1606 -1829.09 -17.7982 31.913 -81.0188 -2208.32 25.4044 -8.72831 26.9985 -2360.1 ENERGY: 1606 316.4766 729.4321 1686.7081 32.5725 -249238.6246 25104.2966 56.8141 0.0000 0.0000 -221312.3246 0.0000 -221312.3246 -221312.3246 0.0000 19243.9834 -2132.5037 601161.1795 19243.9834 -2132.5037 LINE MINIMIZER BRACKET: DX 0.00205874 0.00205874 DU -3.29909 128.942 DUDX -33323.6 30271 94923.8 PRESSURE: 1607 19304 -17.4625 104.306 -40.5773 19128.6 47.6317 70.4476 80.9639 19272.7 GPRESSURE: 1607 -1834.17 -44.376 38.0173 -103.352 -2217.69 22.2278 -2.58494 24.5527 -2329.16 ENERGY: 1607 214.5557 692.6298 1681.0095 27.1081 -249181.6257 25053.6254 56.6736 0.0000 0.0000 -221456.0237 0.0000 -221456.0237 -221456.0237 0.0000 19235.0981 -2127.0068 601161.1795 19235.0981 -2127.0068 LINE MINIMIZER BRACKET: DX 0.00108112 0.000977619 DU -18.0566 14.7575 DUDX -33323.6 -81.4401 30271 PRESSURE: 1608 19304.6 -16.8762 104.117 -40.0088 19129.4 47.6847 70.2346 80.9627 19272.4 GPRESSURE: 1608 -1833.98 -43.4715 37.7409 -102.596 -2217.3 22.2415 -2.88051 24.5468 -2330.02 ENERGY: 1608 215.3534 692.9507 1681.0813 27.1332 -249184.0271 25054.9213 56.6751 0.0000 0.0000 -221455.9121 0.0000 -221455.9121 -221455.9121 0.0000 19235.4783 -2127.0972 601161.1795 19235.4783 -2127.0972 LINE MINIMIZER BRACKET: DX 0.00108112 9.77619e-05 DU -18.0566 0.11163 DUDX -33323.6 -81.4401 2940.68 PRESSURE: 1609 19304.1 -17.4126 104.285 -40.5292 19128.7 47.6308 70.4248 80.9557 19272.6 GPRESSURE: 1609 -1834.15 -44.2935 37.9872 -103.288 -2217.65 22.2228 -2.61612 24.5429 -2329.26 ENERGY: 1609 214.6280 692.6593 1681.0163 27.1101 -249181.8677 25053.7554 56.6737 0.0000 0.0000 -221456.0248 0.0000 -221456.0248 -221456.0248 0.0000 19235.1326 -2127.0190 601161.1795 19235.1326 -2127.0190 LINE MINIMIZER BRACKET: DX 9.77619e-06 8.79857e-05 DU -0.00110888 0.112738 DUDX -81.4401 220.55 2940.68 PRESSURE: 1610 19304.1 -17.4253 104.295 -40.5416 19128.7 47.6213 70.4343 80.9491 19272.6 GPRESSURE: 1610 -1834.17 -44.3162 38.0029 -103.303 -2217.66 22.2145 -2.60687 24.5366 -2329.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 214.6040 692.6495 1681.0141 27.1094 -249181.8000 25053.7100 56.6737 0.0000 0.0000 -221456.0394 0.0000 -221456.0394 -221456.0394 0.0000 19235.1175 -2127.0178 601161.1795 19235.1175 -2127.0178 LINE MINIMIZER BRACKET: DX 6.54821e-06 3.22798e-06 DU -0.0156713 0.0145624 DUDX -81.4401 120.737 220.55 PRESSURE: 1611 19304.1 -17.4312 104.296 -40.5487 19128.7 47.6197 70.4355 80.9486 19272.6 GPRESSURE: 1611 -1834.18 -44.3233 38.0041 -103.312 -2217.66 22.2122 -2.60443 24.5355 -2329.21 ENERGY: 1611 214.5991 692.6475 1681.0136 27.1093 -249181.7629 25053.7023 56.6736 0.0000 0.0000 -221456.0175 0.0000 -221456.0175 -221456.0175 0.0000 19235.1167 -2127.0162 601161.1795 19235.1167 -2127.0162 LINE MINIMIZER BRACKET: DX 6.54821e-07 3.22798e-06 DU -0.0218668 0.0145624 DUDX 100.739 120.737 220.55 PRESSURE: 1612 19304.1 -17.4256 104.294 -40.5416 19128.7 47.6215 70.4343 80.9487 19272.6 GPRESSURE: 1612 -1834.17 -44.3165 38.0026 -103.303 -2217.66 22.2147 -2.60686 24.5362 -2329.22 ENERGY: 1612 214.6040 692.6495 1681.0141 27.1094 -249181.8001 25053.7100 56.6737 0.0000 0.0000 -221456.0395 0.0000 -221456.0395 -221456.0395 0.0000 19235.1177 -2127.0176 601161.1795 19235.1177 -2127.0176 LINE MINIMIZER REDUCING GRADIENT FROM 27336.9 TO 27.3369 PRESSURE: 1613 19316.9 -21.779 124.956 -45.1232 19124.1 47.49 90.5432 79.9513 19297.7 GPRESSURE: 1613 -1821.01 -44.422 63.8867 -113.368 -2228.68 21.035 23.4181 21.0306 -2311.07 ENERGY: 1613 234.0281 699.3412 1681.6494 26.5218 -249231.7668 25078.1672 56.6668 0.0000 0.0000 -221455.3923 0.0000 -221455.3923 -221455.3923 0.0000 19246.2377 -2120.2544 601161.1795 19246.2377 -2120.2544 LINE MINIMIZER BRACKET: DX 0 0.00239543 DU 0 0.647179 DUDX -27336.9 -27336.9 27922.7 PRESSURE: 1614 19310.8 -19.1579 114.167 -42.3869 19126.8 47.1169 80.0346 80.0164 19285.8 GPRESSURE: 1614 -1827.25 -44.013 50.4557 -107.937 -2222.66 21.3794 9.91285 22.5565 -2319.39 ENERGY: 1614 215.1404 692.0581 1681.0166 26.3516 -249208.3156 25064.7945 56.6586 0.0000 0.0000 -221472.2958 0.0000 -221472.2958 -221472.2958 0.0000 19241.1390 -2123.0993 601161.1795 19241.1390 -2123.0993 LINE MINIMIZER BRACKET: DX 0.00118599 0.00120944 DU -16.2563 16.9035 DUDX -27336.9 -44.7299 27922.7 PRESSURE: 1615 19311.5 -19.3866 115.221 -42.6275 19126.6 47.1152 81.06 79.9719 19287.1 GPRESSURE: 1615 -1826.59 -44.0254 51.7766 -108.452 -2223.21 21.3255 11.2347 22.3833 -2318.46 ENERGY: 1615 216.1946 692.4289 1681.0515 26.3265 -249210.7762 25066.0410 56.6583 0.0000 0.0000 -221472.0754 0.0000 -221472.0754 -221472.0754 0.0000 19241.7061 -2122.7533 601161.1795 19241.7061 -2122.7533 LINE MINIMIZER BRACKET: DX 0.00118599 0.000120944 DU -16.2563 0.220385 DUDX -27336.9 -44.7299 2745.67 PRESSURE: 1616 19310.9 -19.1874 114.27 -42.4162 19126.8 47.1284 80.1335 80.0216 19286 GPRESSURE: 1616 -1827.2 -44.0215 50.5859 -107.997 -2222.7 21.3893 10.036 22.55 -2319.29 ENERGY: 1616 215.2375 692.0916 1681.0198 26.3487 -249208.5515 25064.9171 56.6585 0.0000 0.0000 -221472.2783 0.0000 -221472.2783 -221472.2783 0.0000 19241.1972 -2123.0623 601161.1795 19241.1972 -2123.0623 LINE MINIMIZER BRACKET: DX 0.00118599 1.20944e-05 DU -16.2563 0.0174816 DUDX -27336.9 -44.7299 234.18 PRESSURE: 1617 19310.8 -19.1639 114.174 -42.392 19126.8 47.122 80.0403 80.0206 19285.8 GPRESSURE: 1617 -1827.25 -44.0166 50.469 -107.945 -2222.66 21.3868 9.9184 22.5589 -2319.39 ENERGY: 1617 215.1500 692.0614 1681.0170 26.3513 -249208.3410 25064.7993 56.6586 0.0000 0.0000 -221472.3034 0.0000 -221472.3034 -221472.3034 0.0000 19241.1403 -2123.1002 601161.1795 19241.1403 -2123.1002 LINE MINIMIZER BRACKET: DX 1.20944e-06 1.08849e-05 DU -0.00759982 0.0250815 DUDX -44.7299 -16.8263 234.18 LINE MINIMIZER REDUCING GRADIENT FROM 27074.7 TO 27.0747 PRESSURE: 1618 19316.7 -20.5444 110.432 -43.8697 19147.9 49.9743 75.6957 82.1051 19273.9 GPRESSURE: 1618 -1819.33 -48.0158 40.8762 -111.047 -2198.84 28.0639 4.70947 22.6679 -2339.96 ENERGY: 1618 226.7203 697.9577 1681.8161 28.2179 -249258.2956 25084.6683 56.6606 0.0000 0.0000 -221482.2547 0.0000 -221482.2547 -221482.2547 0.0000 19246.1659 -2119.3757 601161.1795 19246.1659 -2119.3757 PRESSURE: 1619 19322.4 -20.9011 107.193 -44.3252 19165.7 54.743 71.8542 86.1087 19258.5 GPRESSURE: 1619 -1811.5 -50.9897 31.7575 -112.801 -2178.33 36.0156 0.469947 23.767 -2364.96 ENERGY: 1619 291.1472 729.9061 1685.3951 35.0801 -249294.6045 25112.9014 56.7550 0.0000 0.0000 -221383.4196 0.0000 -221383.4196 -221383.4196 0.0000 19248.8547 -2118.2626 601161.1795 19248.8547 -2118.2626 LINE MINIMIZER BRACKET: DX 0.0023666 0.0023666 DU -9.95135 98.8351 DUDX -27074.7 18744.9 65072.7 PRESSURE: 1620 19314.4 -20.0996 111.896 -43.3861 19139.8 48.571 77.4069 81.0144 19279.2 GPRESSURE: 1620 -1817.78 -44.6715 46.5995 -106.962 -2203.83 29.005 9.20601 24.1678 -2327.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 215.5970 692.3598 1681.1474 26.8673 -249239.4504 25075.6059 56.6486 0.0000 0.0000 -221491.2243 0.0000 -221491.2243 -221491.2243 0.0000 19244.4460 -2116.2924 601161.1795 19244.4460 -2116.2924 LINE MINIMIZER BRACKET: DX 0.00140011 0.000966494 DU -18.9209 8.96959 DUDX -27074.7 -47.8225 18744.9 PRESSURE: 1621 19314.6 -20.1442 111.763 -43.4342 19140.6 48.6989 77.248 81.113 19278.7 GPRESSURE: 1621 -1817.48 -44.8268 46.2222 -107.076 -2202.86 29.2917 9.01166 24.1814 -2328.14 ENERGY: 1621 216.3117 692.7209 1681.1931 26.9654 -249241.4702 25076.4499 56.6491 0.0000 0.0000 -221491.1801 0.0000 -221491.1801 -221491.1801 0.0000 19244.6330 -2116.1606 601161.1795 19244.6330 -2116.1606 LINE MINIMIZER BRACKET: DX 0.00140011 9.66494e-05 DU -18.9209 0.0442084 DUDX -27074.7 -47.8225 1825.75 PRESSURE: 1622 19314.4 -20.0933 111.885 -43.3799 19139.8 48.5901 77.3935 81.0332 19279.1 GPRESSURE: 1622 -1817.76 -44.678 46.5624 -106.964 -2203.74 29.0428 9.18871 24.1789 -2327.35 ENERGY: 1622 215.6645 692.3939 1681.1517 26.8768 -249239.6766 25075.6872 56.6486 0.0000 0.0000 -221491.2538 0.0000 -221491.2538 -221491.2538 0.0000 19244.4597 -2116.2829 601161.1795 19244.4597 -2116.2829 LINE MINIMIZER BRACKET: DX 9.66494e-06 8.69845e-05 DU -0.0295113 0.0737197 DUDX -47.8225 139.658 1825.75 PRESSURE: 1623 19314.4 -20.0967 111.888 -43.3827 19139.8 48.5866 77.3955 81.0311 19279.1 GPRESSURE: 1623 -1817.76 -44.6779 46.5701 -106.962 -2203.75 29.0366 9.19114 24.1765 -2327.35 ENERGY: 1623 215.6577 692.3905 1681.1513 26.8758 -249239.6658 25075.6777 56.6486 0.0000 0.0000 -221491.2641 0.0000 -221491.2641 -221491.2641 0.0000 19244.4554 -2116.2872 601161.1795 19244.4554 -2116.2872 LINE MINIMIZER BRACKET: DX 8.69845e-06 9.66494e-07 DU -0.0397513 0.0102399 DUDX -47.8225 120.892 139.658 PRESSURE: 1624 19314.4 -20.1 111.888 -43.3862 19139.8 48.5835 77.3966 81.0269 19279.1 GPRESSURE: 1624 -1817.77 -44.6815 46.5716 -106.965 -2203.76 29.0316 9.19527 24.1719 -2327.34 ENERGY: 1624 215.6516 692.3874 1681.1509 26.8750 -249239.6559 25075.6692 56.6486 0.0000 0.0000 -221491.2731 0.0000 -221491.2731 -221491.2731 0.0000 19244.4520 -2116.2896 601161.1795 19244.4520 -2116.2896 LINE MINIMIZER BRACKET: DX 7.8286e-06 8.69845e-07 DU -0.0487438 0.00899249 DUDX -47.8225 104.019 120.892 PRESSURE: 1625 19314.4 -20.0965 111.888 -43.3825 19139.8 48.5872 77.3955 81.0308 19279.1 GPRESSURE: 1625 -1817.78 -44.6766 46.5712 -106.962 -2203.77 29.0361 9.19015 24.1765 -2327.34 ENERGY: 1625 215.6461 692.3846 1681.1506 26.8742 -249239.6622 25075.6597 56.6486 0.0000 0.0000 -221491.2983 0.0000 -221491.2983 -221491.2983 0.0000 19244.4444 -2116.2970 601161.1795 19244.4444 -2116.2970 LINE MINIMIZER BRACKET: DX 7.04574e-06 7.8286e-07 DU -0.0739997 0.025256 DUDX -47.8225 88.7036 104.019 PRESSURE: 1626 19314.4 -20.1014 111.884 -43.3882 19139.8 48.5847 77.3938 81.0269 19279.2 GPRESSURE: 1626 -1817.78 -44.683 46.5709 -106.967 -2203.77 29.0326 9.18968 24.1733 -2327.33 ENERGY: 1626 215.6412 692.3821 1681.1502 26.8735 -249239.6388 25075.6549 56.6486 0.0000 0.0000 -221491.2882 0.0000 -221491.2882 -221491.2882 0.0000 19244.4458 -2116.2958 601161.1795 19244.4458 -2116.2958 LINE MINIMIZER BRACKET: DX 7.04574e-07 7.8286e-07 DU -0.0100922 0.025256 DUDX 75.044 88.7036 104.019 PRESSURE: 1627 19314.4 -20.0964 111.888 -43.3826 19139.8 48.587 77.3955 81.0307 19279.1 GPRESSURE: 1627 -1817.78 -44.6764 46.5712 -106.962 -2203.77 29.0358 9.19023 24.1765 -2327.34 ENERGY: 1627 215.6461 692.3846 1681.1506 26.8742 -249239.6623 25075.6598 56.6486 0.0000 0.0000 -221491.2984 0.0000 -221491.2984 -221491.2984 0.0000 19244.4443 -2116.2971 601161.1795 19244.4443 -2116.2971 LINE MINIMIZER REDUCING GRADIENT FROM 29587.3 TO 29.5873 PRESSURE: 1628 19315.8 -10.9233 100.608 -34.1865 19126.4 38.9697 65.8062 70.5085 19302.6 GPRESSURE: 1628 -1819.27 -33.7677 33.48 -94.4116 -2220.31 12.2741 -4.34469 15.6633 -2298.5 ENERGY: 1628 234.7608 696.8710 1681.4771 27.7343 -249285.3203 25093.8470 56.6942 0.0000 0.0000 -221493.9361 0.0000 -221493.9361 -221493.9361 0.0000 19248.2530 -2112.6940 601161.1795 19248.2530 -2112.6940 PRESSURE: 1629 19316.9 -1.59493 88.6022 -24.8358 19106.7 34.5139 53.4907 65.147 19323 GPRESSURE: 1629 -1820.6 -23.3387 19.2316 -82.2231 -2242.31 -1.13081 -18.8121 10.2649 -2274.42 ENERGY: 1629 325.3231 724.9708 1683.4827 31.4387 -249316.8150 25120.5446 56.8138 0.0000 0.0000 -221374.2414 0.0000 -221374.2414 -221374.2414 0.0000 19248.8704 -2112.4441 601161.1795 19248.8704 -2112.4441 LINE MINIMIZER BRACKET: DX 0.00214715 0.00214715 DU -2.63774 119.695 DUDX -29587.3 27187.3 84596.9 PRESSURE: 1630 19315.2 -15.3244 106.105 -38.5982 19133.6 42.9225 71.4507 74.8943 19291.8 GPRESSURE: 1630 -1818.55 -38.9214 39.9127 -100.351 -2211.61 19.9056 2.23958 19.3579 -2311.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 216.7348 691.7630 1681.1050 26.9364 -249265.2328 25084.1560 56.6631 0.0000 0.0000 -221507.8745 0.0000 -221507.8745 -221507.8745 0.0000 19246.8585 -2113.9654 601161.1795 19246.8585 -2113.9654 LINE MINIMIZER BRACKET: DX 0.00111999 0.00102716 DU -16.5761 13.9384 DUDX -29587.3 -86.353 27187.3 PRESSURE: 1631 19315.3 -14.8845 105.561 -38.1575 19132.9 42.4716 70.8939 74.3978 19292.9 GPRESSURE: 1631 -1818.61 -38.4006 39.2823 -99.7555 -2212.43 19.1102 1.59031 18.9538 -2310.36 ENERGY: 1631 217.8018 692.0281 1681.1246 26.9853 -249267.3837 25085.0375 56.6655 0.0000 0.0000 -221507.7409 0.0000 -221507.7409 -221507.7409 0.0000 19247.0336 -2113.8010 601161.1795 19247.0336 -2113.8010 LINE MINIMIZER BRACKET: DX 0.00111999 0.000102716 DU -16.5761 0.133601 DUDX -29587.3 -86.353 2631.25 PRESSURE: 1632 19315.2 -15.2838 106.044 -38.5589 19133.5 42.8806 71.3885 74.8452 19291.9 GPRESSURE: 1632 -1818.56 -38.8712 39.8415 -100.3 -2211.71 19.832 2.17058 19.3167 -2311.6 ENERGY: 1632 216.8342 691.7871 1681.1068 26.9409 -249265.4852 25084.2368 56.6634 0.0000 0.0000 -221507.9161 0.0000 -221507.9161 -221507.9161 0.0000 19246.8680 -2113.9569 601161.1795 19246.8680 -2113.9569 LINE MINIMIZER BRACKET: DX 1.02716e-05 9.24446e-05 DU -0.0415789 0.17518 DUDX -86.353 185.367 2631.25 PRESSURE: 1633 19315.2 -15.2812 106.046 -38.5538 19133.5 42.8856 71.3913 74.8519 19291.9 GPRESSURE: 1633 -1818.55 -38.8713 39.8462 -100.295 -2211.69 19.8405 2.17532 19.3272 -2311.62 ENERGY: 1633 216.8242 691.7846 1681.1066 26.9405 -249265.4412 25084.2306 56.6633 0.0000 0.0000 -221507.8914 0.0000 -221507.8914 -221507.8914 0.0000 19246.8731 -2113.9528 601161.1795 19246.8731 -2113.9528 LINE MINIMIZER BRACKET: DX 1.02716e-06 9.24446e-05 DU -0.0247086 0.17518 DUDX 158.175 185.367 2631.25 PRESSURE: 1634 19315.2 -15.2836 106.044 -38.559 19133.5 42.8805 71.3885 74.8452 19291.9 GPRESSURE: 1634 -1818.56 -38.871 39.8415 -100.3 -2211.71 19.8319 2.17055 19.3166 -2311.6 ENERGY: 1634 216.8342 691.7871 1681.1068 26.9409 -249265.4852 25084.2368 56.6634 0.0000 0.0000 -221507.9161 0.0000 -221507.9161 -221507.9161 0.0000 19246.8679 -2113.9570 601161.1795 19246.8679 -2113.9570 LINE MINIMIZER REDUCING GRADIENT FROM 34425.6 TO 34.4256 PRESSURE: 1635 19332.2 -11.2656 112.604 -34.5207 19161 53.0384 77.5847 83.9222 19290.3 GPRESSURE: 1635 -1805.49 -34.3622 55.116 -93.4586 -2182.09 34.1267 6.14452 24.3264 -2319.6 ENERGY: 1635 224.9698 693.7468 1682.0816 27.6508 -249311.1031 25103.5550 56.7148 0.0000 0.0000 -221522.3844 0.0000 -221522.3844 -221522.3844 0.0000 19261.1567 -2102.3954 601161.1795 19261.1567 -2102.3954 PRESSURE: 1636 19349.7 -8.73887 120.158 -31.974 19186.7 65.3223 84.7749 95.123 19286.9 GPRESSURE: 1636 -1791.18 -31.6155 71.0583 -88.2453 -2154.26 48.9581 10.9653 29.6738 -2329.64 ENERGY: 1636 281.2428 714.3228 1685.0765 31.8167 -249342.3624 25131.4728 56.8308 0.0000 0.0000 -221441.5999 0.0000 -221441.5999 -221441.5999 0.0000 19274.4014 -2091.6903 601161.1795 19274.4014 -2091.6903 LINE MINIMIZER BRACKET: DX 0.00179312 0.00179312 DU -14.4683 80.7844 DUDX -34425.6 18342.1 71682.7 PRESSURE: 1637 19326.2 -12.4926 110.227 -35.7546 19151.7 49.2539 75.3329 80.5137 19291.1 GPRESSURE: 1637 -1810.15 -35.7405 49.7634 -95.6628 -2192.14 29.0703 4.6834 22.5523 -2316.53 ENERGY: 1637 216.6836 690.9384 1681.5162 27.0093 -249296.8618 25095.9223 56.6896 0.0000 0.0000 -221528.1024 0.0000 -221528.1024 -221528.1024 0.0000 19256.3440 -2106.2734 601161.1795 19256.3440 -2106.2734 LINE MINIMIZER BRACKET: DX 0.00117047 0.000622654 DU -20.1863 5.71805 DUDX -34425.6 -75.249 18342.1 PRESSURE: 1638 19326.8 -12.3608 110.462 -35.6223 19152.6 49.6237 75.5569 80.846 19291 GPRESSURE: 1638 -1809.7 -35.5922 50.2998 -95.4328 -2191.12 29.5751 4.82953 22.736 -2316.84 ENERGY: 1638 217.2501 691.1164 1681.5617 27.0543 -249298.4009 25096.6424 56.6918 0.0000 0.0000 -221528.0842 0.0000 -221528.0842 -221528.0842 0.0000 19256.8242 -2105.8875 601161.1795 19256.8242 -2105.8875 LINE MINIMIZER BRACKET: DX 0.00117047 6.22654e-05 DU -20.1863 0.0181831 DUDX -34425.6 -75.249 1760.82 PRESSURE: 1639 19326.3 -12.4812 110.249 -35.7431 19151.8 49.2985 75.354 80.5549 19291.1 GPRESSURE: 1639 -1810.07 -35.727 49.8175 -95.6425 -2192.01 29.1308 4.6962 22.5788 -2316.57 ENERGY: 1639 216.7390 690.9555 1681.5208 27.0137 -249296.9407 25095.9991 56.6898 0.0000 0.0000 -221528.0227 0.0000 -221528.0227 -221528.0227 0.0000 19256.4090 -2106.2184 601161.1795 19256.4090 -2106.2184 LINE MINIMIZER BRACKET: DX 0.00117047 6.37861e-06 DU -20.1863 0.0796736 DUDX -34425.6 -75.249 112.953 PRESSURE: 1640 19326.3 -12.4949 110.228 -35.7571 19151.7 49.2616 75.3351 80.5213 19291.1 GPRESSURE: 1640 -1808.29 -38.4557 48.4973 -96.9979 -2192.87 32.8804 2.37059 27.1968 -2320.74 TIMING: 1640 CPU: 5.71779, 0.0033258/step Wall: 5.71779, 0.0033258/step, 0.00033258 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 216.6891 690.9401 1681.5167 27.0097 -249296.8402 25095.9365 56.6897 0.0000 0.0000 -221528.0585 0.0000 -221528.0585 -221528.0585 0.0000 19256.3597 -2107.2968 601161.1795 19256.3597 -2107.2968 LINE MINIMIZER BRACKET: DX 0.00117047 6.37861e-07 DU -20.1863 0.0439615 DUDX -34425.6 -75.249 -56.2895 PRESSURE: 1641 19326.2 -12.4923 110.226 -35.7549 19151.7 49.2528 75.3332 80.5143 19291.1 GPRESSURE: 1641 -1808.31 -38.4531 48.4914 -96.996 -2192.88 32.8702 2.36822 27.1937 -2320.74 ENERGY: 1641 216.6836 690.9383 1681.5162 27.0093 -249296.8648 25095.9225 56.6896 0.0000 0.0000 -221528.1052 0.0000 -221528.1052 -221528.1052 0.0000 19256.3440 -2107.3122 601161.1795 19256.3440 -2107.3122 LINE MINIMIZER REDUCING GRADIENT FROM 30869.4 TO 30.8694 PRESSURE: 1642 19340 -24.6547 120.895 -47.9363 19126.1 51.8376 85.4531 82.1695 19293.1 GPRESSURE: 1642 -1800.75 -59.5089 58.5707 -112.408 -2228.4 30.9337 19.9508 34.4276 -2315.78 ENERGY: 1642 225.4754 699.4471 1681.8496 27.6092 -249340.1628 25115.4243 56.7287 0.0000 0.0000 -221533.6285 0.0000 -221533.6285 -221533.6285 0.0000 19253.0548 -2114.9766 601161.1795 19253.0548 -2114.9766 PRESSURE: 1643 19353.3 -37.8152 132.404 -61.1192 19095.8 58.4656 96.4148 87.8667 19292.1 GPRESSURE: 1643 -1793.01 -81.7258 68.5657 -128.805 -2268.18 30.6892 37.4592 43.1008 -2316.75 ENERGY: 1643 292.0052 732.9785 1684.3683 31.9657 -249369.4141 25143.0294 56.8367 0.0000 0.0000 -221428.2303 0.0000 -221428.2303 -221428.2303 0.0000 19247.0459 -2125.9809 601161.1795 19247.0459 -2125.9809 LINE MINIMIZER BRACKET: DX 0.00195635 0.00195635 DU -5.52324 105.398 DUDX -30869.4 25387.7 82403.1 PRESSURE: 1644 19333.9 -19.0588 115.998 -42.3303 19138.3 50.1592 80.8028 80.9071 19292.6 GPRESSURE: 1644 -1804.1 -49.8562 54.0871 -105.333 -2211.79 31.6117 12.0471 30.983 -2317.31 ENERGY: 1644 214.4559 692.4852 1681.4146 26.8405 -249322.3775 25105.7100 56.7026 0.0000 0.0000 -221544.7687 0.0000 -221544.7687 -221544.7687 0.0000 19254.9040 -2111.0702 601161.1795 19254.9040 -2111.0702 LINE MINIMIZER BRACKET: DX 0.00107607 0.000880284 DU -16.6635 11.1403 DUDX -30869.4 -70.2609 25387.7 PRESSURE: 1645 19334.5 -19.609 116.479 -42.8829 19137.1 50.2897 81.2602 80.9951 19292.7 GPRESSURE: 1645 -1803.77 -50.8111 54.5389 -106.029 -2213.41 31.5326 12.8388 31.3121 -2317.1 ENERGY: 1645 215.0341 692.9496 1681.4374 26.8812 -249324.2828 25106.6060 56.7046 0.0000 0.0000 -221544.6699 0.0000 -221544.6699 -221544.6699 0.0000 19254.7455 -2111.4294 601161.1795 19254.7455 -2111.4294 LINE MINIMIZER BRACKET: DX 0.00107607 8.80284e-05 DU -16.6635 0.098846 DUDX -30869.4 -70.2609 2464.57 PRESSURE: 1646 19333.9 -19.1171 116.046 -42.3917 19138.1 50.1763 80.849 80.9216 19292.6 GPRESSURE: 1646 -1804.07 -49.9572 54.1336 -105.403 -2211.96 31.6094 12.1265 31.0249 -2317.29 ENERGY: 1646 214.5085 692.5293 1681.4166 26.8442 -249322.5717 25105.7979 56.7028 0.0000 0.0000 -221544.7724 0.0000 -221544.7724 -221544.7724 0.0000 19254.8899 -2111.1044 601161.1795 19254.8899 -2111.1044 LINE MINIMIZER BRACKET: DX 8.80284e-06 7.92256e-05 DU -0.00364118 0.102487 DUDX -70.2609 183.008 2464.57 PRESSURE: 1647 19333.9 -19.112 116.033 -42.3847 19138.2 50.1702 80.8384 80.9158 19292.6 GPRESSURE: 1647 -1804.07 -49.9451 54.1194 -105.396 -2211.92 31.6078 12.1121 31.0148 -2317.29 ENERGY: 1647 214.5004 692.5225 1681.4163 26.8436 -249322.5079 25105.7856 56.7028 0.0000 0.0000 -221544.7366 0.0000 -221544.7366 -221544.7366 0.0000 19254.8986 -2111.0932 601161.1795 19254.8986 -2111.0932 LINE MINIMIZER BRACKET: DX 1.35004e-06 7.92256e-05 DU -0.0357844 0.102487 DUDX 144.401 183.008 2464.57 PRESSURE: 1648 19333.9 -19.1169 116.046 -42.3917 19138.1 50.1764 80.849 80.9217 19292.6 GPRESSURE: 1648 -1804.07 -49.9571 54.1339 -105.403 -2211.96 31.6096 12.1266 31.025 -2317.29 ENERGY: 1648 214.5085 692.5293 1681.4166 26.8442 -249322.5716 25105.7979 56.7028 0.0000 0.0000 -221544.7723 0.0000 -221544.7723 -221544.7723 0.0000 19254.8900 -2111.1044 601161.1795 19254.8900 -2111.1044 LINE MINIMIZER REDUCING GRADIENT FROM 27123.3 TO 27.1233 PRESSURE: 1649 19351.9 -2.13354 110.759 -25.4396 19186.8 57.3333 75.1272 87.6365 19305.4 GPRESSURE: 1649 -1796.68 -37.0222 41.4031 -82.4783 -2165.34 38.6425 8.73525 33.5768 -2314.61 ENERGY: 1649 230.7701 698.4208 1681.6276 27.9758 -249363.0185 25122.1938 56.7392 0.0000 0.0000 -221545.2912 0.0000 -221545.2912 -221545.2912 0.0000 19281.3567 -2092.2099 601161.1795 19281.3567 -2092.2099 PRESSURE: 1650 19369.9 12.6954 105.929 -10.6435 19227.2 67.5396 69.8648 97.4063 19316.5 GPRESSURE: 1650 -1788.44 -26.6028 28.969 -61.8225 -2126.9 47.371 5.88311 37.9622 -2314.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650 313.7492 727.7355 1683.9550 32.5587 -249389.8536 25146.3370 56.8581 0.0000 0.0000 -221428.6601 0.0000 -221428.6601 -221428.6601 0.0000 19304.5426 -2076.6291 601161.1795 19304.5426 -2076.6291 LINE MINIMIZER BRACKET: DX 0.00215693 0.00215693 DU -0.518896 116.631 DUDX -27123.3 26734.3 81225.8 PRESSURE: 1651 19343.1 -10.2805 113.338 -33.5712 19163.7 53.4071 77.9211 83.9311 19299.3 GPRESSURE: 1651 -1800.37 -43.1134 47.7033 -93.5665 -2187.39 34.9193 10.36 32.0844 -2315.57 ENERGY: 1651 214.4373 692.5026 1681.2603 27.0010 -249344.6478 25113.1794 56.7109 0.0000 0.0000 -221559.5564 0.0000 -221559.5564 -221559.5564 0.0000 19268.6871 -2101.1084 601161.1795 19268.6871 -2101.1084 LINE MINIMIZER BRACKET: DX 0.00108808 0.00106885 DU -14.7841 14.2652 DUDX -27123.3 -48.2524 26734.3 PRESSURE: 1652 19343.9 -9.44506 113.084 -32.7375 19166.1 53.7562 77.6453 84.258 19299.9 GPRESSURE: 1652 -1800.01 -42.4831 47.0805 -92.4352 -2185.11 35.2604 10.1997 32.2025 -2315.44 ENERGY: 1652 215.3362 692.8308 1681.2738 27.0612 -249346.6619 25113.9929 56.7128 0.0000 0.0000 -221559.4543 0.0000 -221559.4543 -221559.4543 0.0000 19269.9858 -2100.1859 601161.1795 19269.9858 -2100.1859 LINE MINIMIZER BRACKET: DX 0.00108808 0.000106885 DU -14.7841 0.102085 DUDX -27123.3 -48.2524 2621.44 PRESSURE: 1653 19343.1 -10.1979 113.307 -33.489 19164 53.4393 77.8887 83.9604 19299.3 GPRESSURE: 1653 -1800.34 -43.0505 47.6335 -93.4532 -2187.16 34.9512 10.3396 32.0949 -2315.57 ENERGY: 1653 214.5198 692.5328 1681.2614 27.0066 -249344.8628 25113.2484 56.7110 0.0000 0.0000 -221559.5827 0.0000 -221559.5827 -221559.5827 0.0000 19268.8073 -2101.0258 601161.1795 19268.8073 -2101.0258 LINE MINIMIZER BRACKET: DX 1.06885e-05 9.61962e-05 DU -0.026359 0.128444 DUDX -48.2524 218.611 2621.44 PRESSURE: 1654 19343.1 -10.2067 113.311 -33.4979 19163.9 53.4334 77.8919 83.955 19299.3 GPRESSURE: 1654 -1800.35 -43.0609 47.6408 -93.4616 -2187.2 34.9458 10.3412 32.0929 -2315.58 ENERGY: 1654 214.5115 692.5297 1681.2613 27.0061 -249344.8673 25113.2402 56.7110 0.0000 0.0000 -221559.6074 0.0000 -221559.6074 -221559.6074 0.0000 19268.7894 -2101.0405 601161.1795 19268.7894 -2101.0405 LINE MINIMIZER BRACKET: DX 9.61962e-06 1.06885e-06 DU -0.0510284 0.0246694 DUDX -48.2524 191.855 218.611 PRESSURE: 1655 19343.1 -10.2138 113.307 -33.5044 19163.9 53.4322 77.8899 83.9538 19299.3 GPRESSURE: 1655 -1800.36 -43.064 47.6398 -93.4707 -2187.21 34.9442 10.3361 32.0897 -2315.59 ENERGY: 1655 214.5040 692.5270 1681.2612 27.0056 -249344.8684 25113.2308 56.7110 0.0000 0.0000 -221559.6288 0.0000 -221559.6288 -221559.6288 0.0000 19268.7737 -2101.0517 601161.1795 19268.7737 -2101.0517 LINE MINIMIZER BRACKET: DX 8.65765e-06 9.61962e-07 DU -0.0724148 0.0213863 DUDX -48.2524 167.888 191.855 PRESSURE: 1656 19343.1 -10.2188 113.314 -33.5088 19163.9 53.427 77.8967 83.9496 19299.3 GPRESSURE: 1656 -1800.34 -43.068 47.652 -93.4813 -2187.23 34.939 10.3424 32.086 -2315.57 ENERGY: 1656 214.4973 692.5246 1681.2611 27.0051 -249344.8182 25113.2326 56.7110 0.0000 0.0000 -221559.5865 0.0000 -221559.5865 -221559.5865 0.0000 19268.7746 -2101.0482 601161.1795 19268.7746 -2101.0482 LINE MINIMIZER BRACKET: DX 8.65765e-07 9.61962e-07 DU -0.0423038 0.0213863 DUDX 146.371 167.888 191.855 PRESSURE: 1657 19343.1 -10.2141 113.307 -33.5044 19163.9 53.4322 77.8899 83.9538 19299.3 GPRESSURE: 1657 -1800.36 -43.0643 47.6396 -93.4708 -2187.21 34.9442 10.3361 32.0897 -2315.59 ENERGY: 1657 214.5040 692.5270 1681.2612 27.0056 -249344.8685 25113.2308 56.7110 0.0000 0.0000 -221559.6288 0.0000 -221559.6288 -221559.6288 0.0000 19268.7736 -2101.0518 601161.1795 19268.7736 -2101.0518 LINE MINIMIZER REDUCING GRADIENT FROM 30930.9 TO 30.9309 PRESSURE: 1658 19363.2 -14.2286 112.099 -37.5739 19176.3 45.7406 76.3703 76.0867 19331.2 GPRESSURE: 1658 -1791.95 -46.2536 46.8818 -93.8855 -2186.71 17.5949 9.99609 25.2463 -2287.79 ENERGY: 1658 226.8270 694.8023 1681.9625 27.4926 -249388.2373 25129.9115 56.7596 0.0000 0.0000 -221570.4817 0.0000 -221570.4817 -221570.4817 0.0000 19290.2170 -2088.8153 601161.1795 19290.2170 -2088.8153 PRESSURE: 1659 19383.5 -19.0621 111.315 -42.4632 19184 39.3792 75.2752 69.5464 19363 GPRESSURE: 1659 -1782.27 -50.5791 45.8821 -95.1932 -2189.91 0.120225 9.50921 18.1528 -2262.35 ENERGY: 1659 287.3470 717.0552 1684.6389 31.2636 -249418.1010 25154.2077 56.8851 0.0000 0.0000 -221486.7035 0.0000 -221486.7035 -221486.7035 0.0000 19310.1716 -2078.1754 601161.1795 19310.1716 -2078.1754 LINE MINIMIZER BRACKET: DX 0.00187291 0.00187291 DU -10.8528 83.7782 DUDX -30930.9 19313.2 69986.8 PRESSURE: 1660 19355.5 -12.5943 112.52 -35.9185 19172.1 48.5341 76.9107 78.9471 19318.9 GPRESSURE: 1660 -1796.68 -45.0952 50.9348 -93.6568 -2188.51 23.5171 10.6979 27.8792 -2301.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 216.3547 691.5599 1681.4586 26.9177 -249373.1313 25122.6353 56.7318 0.0000 0.0000 -221577.4733 0.0000 -221577.4733 -221577.4733 0.0000 19282.1691 -2095.4367 601161.1795 19282.1691 -2095.4367 LINE MINIMIZER BRACKET: DX 0.00115258 0.000720331 DU -17.8445 6.99164 DUDX -30930.9 -102.111 19313.2 PRESSURE: 1661 19356.3 -12.7473 112.483 -36.0721 19172.6 48.2392 76.8622 78.6447 19320.2 GPRESSURE: 1661 -1796.34 -45.2175 50.9107 -93.6701 -2188.49 22.8442 10.6928 27.6034 -2300.06 ENERGY: 1661 217.0791 691.7496 1681.4957 26.9530 -249374.6814 25123.3169 56.7341 0.0000 0.0000 -221577.3530 0.0000 -221577.3530 -221577.3530 0.0000 19283.0000 -2094.9626 601161.1795 19283.0000 -2094.9626 LINE MINIMIZER BRACKET: DX 0.00115258 7.20331e-05 DU -17.8445 0.120383 DUDX -30930.9 -102.111 1832.97 PRESSURE: 1662 19355.6 -12.6176 112.525 -35.9426 19172.1 48.5091 76.9152 78.9192 19319 GPRESSURE: 1662 -1796.63 -45.1175 50.9402 -93.6653 -2188.5 23.4551 10.7086 27.8538 -2301.02 ENERGY: 1662 216.4239 691.5775 1681.4622 26.9210 -249373.2727 25122.7060 56.7320 0.0000 0.0000 -221577.4500 0.0000 -221577.4500 -221577.4500 0.0000 19282.2555 -2095.3855 601161.1795 19282.2555 -2095.3855 LINE MINIMIZER BRACKET: DX 0.00115258 7.20331e-06 DU -17.8445 0.023303 DUDX -30930.9 -102.111 91.2676 PRESSURE: 1663 19355.5 -12.601 112.521 -35.9237 19172.1 48.5258 76.9112 78.94 19318.9 GPRESSURE: 1663 -1796.67 -45.1011 50.9364 -93.6615 -2188.51 23.5047 10.7004 27.8739 -2301.11 ENERGY: 1663 216.3616 691.5617 1681.4589 26.9180 -249373.1290 25122.6433 56.7318 0.0000 0.0000 -221577.4536 0.0000 -221577.4536 -221577.4536 0.0000 19282.1803 -2095.4294 601161.1795 19282.1803 -2095.4294 LINE MINIMIZER BRACKET: DX 0.00115258 7.20331e-07 DU -17.8445 0.0196946 DUDX -30930.9 -102.111 -82.943 PRESSURE: 1664 19355.5 -12.594 112.519 -35.9184 19172.1 48.5346 76.9106 78.9473 19318.9 GPRESSURE: 1664 -1796.68 -45.0948 50.9345 -93.6567 -2188.51 23.5176 10.6978 27.8794 -2301.12 ENERGY: 1664 216.3547 691.5599 1681.4586 26.9177 -249373.1317 25122.6353 56.7318 0.0000 0.0000 -221577.4737 0.0000 -221577.4737 -221577.4737 0.0000 19282.1693 -2095.4366 601161.1795 19282.1693 -2095.4366 LINE MINIMIZER REDUCING GRADIENT FROM 27473.4 TO 27.4734 PRESSURE: 1665 19370.4 -5.13991 113.321 -28.4825 19176.6 52.9066 77.6325 83.018 19295.2 GPRESSURE: 1665 -1786.42 -36.5711 56.2355 -81.917 -2190.37 32.1916 8.14396 27.3434 -2335.45 ENERGY: 1665 224.6037 699.5386 1681.8800 27.4550 -249418.6360 25144.2071 56.7842 0.0000 0.0000 -221584.1674 0.0000 -221584.1674 -221584.1674 0.0000 19280.7696 -2104.0831 601161.1795 19280.7696 -2104.0831 PRESSURE: 1666 19385 1.3945 113.413 -21.9683 19177.5 58.5833 77.6455 88.3923 19268.6 GPRESSURE: 1666 -1775.51 -29.3252 60.7674 -71.0433 -2195.24 40.7817 5.02467 26.6562 -2374.75 ENERGY: 1666 291.2769 727.6006 1684.1357 30.8596 -249450.4700 25173.5708 56.9062 0.0000 0.0000 -221486.1203 0.0000 -221486.1203 -221486.1203 0.0000 19277.0326 -2115.1680 601161.1795 19277.0326 -2115.1680 LINE MINIMIZER BRACKET: DX 0.00214274 0.00214274 DU -6.69368 98.0471 DUDX -27473.4 21201.9 70214.6 PRESSURE: 1667 19364 -8.29125 113.053 -31.6257 19175.1 50.8336 77.4 81.0778 19305.9 GPRESSURE: 1667 -1790.92 -40.1462 54.0155 -86.9453 -2189.2 28.3856 9.33175 27.5895 -2319.84 ENERGY: 1667 213.7736 693.6063 1681.4714 26.8709 -249400.4834 25133.8978 56.7528 0.0000 0.0000 -221594.1107 0.0000 -221594.1107 -221594.1107 0.0000 19281.6884 -2099.9835 601161.1795 19281.6884 -2099.9835 LINE MINIMIZER BRACKET: DX 0.00120895 0.000933787 DU -16.6369 9.94325 DUDX -27473.4 -75.9063 21201.9 PRESSURE: 1668 19364.7 -7.97007 113.094 -31.3074 19175.3 51.0229 77.4354 81.2519 19304.9 GPRESSURE: 1668 -1790.47 -39.7819 54.2526 -86.4377 -2189.3 28.7554 9.22458 27.56 -2321.37 ENERGY: 1668 214.3544 694.0269 1681.4965 26.9048 -249402.4684 25134.8702 56.7553 0.0000 0.0000 -221594.0604 0.0000 -221594.0604 -221594.0604 0.0000 19281.6091 -2100.3791 601161.1795 19281.6091 -2100.3791 LINE MINIMIZER BRACKET: DX 0.00120895 9.33787e-05 DU -16.6369 0.0502421 DUDX -27473.4 -75.9063 2046.92 PRESSURE: 1669 19364.1 -8.26395 113.063 -31.5981 19175.1 50.8519 77.4078 81.0915 19305.8 GPRESSURE: 1669 -1790.87 -40.1185 54.0448 -86.8998 -2189.22 28.4193 9.32708 27.5849 -2319.99 ENERGY: 1669 213.8266 693.6466 1681.4737 26.8741 -249400.6954 25133.9923 56.7530 0.0000 0.0000 -221594.1291 0.0000 -221594.1291 -221594.1291 0.0000 19281.6767 -2100.0272 601161.1795 19281.6767 -2100.0272 LINE MINIMIZER BRACKET: DX 9.33787e-06 8.40408e-05 DU -0.0184174 0.0686594 DUDX -75.9063 136.368 2046.92 PRESSURE: 1670 19364.1 -8.26729 113.061 -31.6033 19175.1 50.8511 77.4077 81.0923 19305.8 GPRESSURE: 1670 -1790.87 -40.1213 54.0419 -86.9048 -2189.21 28.4186 9.32573 27.5886 -2319.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 213.8213 693.6426 1681.4735 26.8737 -249400.6477 25133.9843 56.7530 0.0000 0.0000 -221594.0993 0.0000 -221594.0993 -221594.0993 0.0000 19281.6831 -2100.0178 601161.1795 19281.6831 -2100.0178 LINE MINIMIZER BRACKET: DX 9.33787e-07 8.40408e-05 DU -0.0297582 0.0686594 DUDX 115.256 136.368 2046.92 PRESSURE: 1671 19364.1 -8.26365 113.063 -31.5981 19175.1 50.8521 77.4079 81.0916 19305.8 GPRESSURE: 1671 -1790.87 -40.1182 54.0449 -86.8997 -2189.22 28.4195 9.32717 27.585 -2319.99 ENERGY: 1671 213.8266 693.6466 1681.4737 26.8741 -249400.6954 25133.9923 56.7530 0.0000 0.0000 -221594.1290 0.0000 -221594.1290 -221594.1290 0.0000 19281.6768 -2100.0271 601161.1795 19281.6768 -2100.0271 LINE MINIMIZER REDUCING GRADIENT FROM 26439.6 TO 26.4396 PRESSURE: 1672 19373.5 -13.0897 112.235 -36.47 19163.7 52.7756 76.6456 82.3382 19329.2 GPRESSURE: 1672 -1782.67 -48.479 52.3786 -96.444 -2205.83 25.7997 9.84188 30.3728 -2286.42 ENERGY: 1672 223.9056 697.2482 1681.1705 27.3308 -249446.6725 25154.5682 56.8057 0.0000 0.0000 -221605.6435 0.0000 -221605.6435 -221605.6435 0.0000 19288.8258 -2091.6405 601161.1795 19288.8258 -2091.6405 PRESSURE: 1673 19384.3 -17.801 111.466 -41.228 19147.2 56.7236 75.9412 85.6075 19352.5 GPRESSURE: 1673 -1772.32 -57.3604 50.2851 -106.184 -2226.21 22.7424 10.007 32.4256 -2256.22 ENERGY: 1673 280.5354 723.5318 1682.7795 30.9295 -249477.6081 25183.2219 56.9159 0.0000 0.0000 -221519.6942 0.0000 -221519.6942 -221519.6942 0.0000 19294.6679 -2084.9187 601161.1795 19294.6679 -2084.9187 LINE MINIMIZER BRACKET: DX 0.0022624 0.0022624 DU -11.5144 85.9493 DUDX -26439.6 16433.1 59919 PRESSURE: 1674 19369.8 -11.275 112.546 -34.6381 19168.7 51.7926 76.9308 81.6142 19320.3 GPRESSURE: 1674 -1786.01 -45.223 53.0621 -92.76 -2198.97 26.9202 9.68239 29.4175 -2298.85 ENERGY: 1674 214.5437 693.1989 1681.0598 26.7816 -249430.8415 25145.8082 56.7788 0.0000 0.0000 -221612.6705 0.0000 -221612.6705 -221612.6705 0.0000 19286.2870 -2094.6098 601161.1795 19286.2870 -2094.6098 LINE MINIMIZER BRACKET: DX 0.0013987 0.000863702 DU -18.5414 7.027 DUDX -26439.6 -64.0941 16433.1 PRESSURE: 1675 19370.2 -11.4577 112.517 -34.8237 19168.2 51.8772 76.9057 81.6752 19321.2 GPRESSURE: 1675 -1785.69 -45.5464 52.9988 -93.1274 -2199.64 26.8165 9.70553 29.5244 -2297.59 ENERGY: 1675 215.1723 693.4523 1681.0582 26.8157 -249432.5207 25146.6312 56.7811 0.0000 0.0000 -221612.6100 0.0000 -221612.6100 -221612.6100 0.0000 19286.5456 -2094.3064 601161.1795 19286.5456 -2094.3064 LINE MINIMIZER BRACKET: DX 0.0013987 8.63702e-05 DU -18.5414 0.0604607 DUDX -26439.6 -64.0941 1576.98 PRESSURE: 1676 19369.9 -11.2911 112.53 -34.654 19168.7 51.805 76.9146 81.6235 19320.4 GPRESSURE: 1676 -1785.97 -45.2524 53.045 -92.7921 -2199.03 26.9126 9.66995 29.4326 -2298.72 ENERGY: 1676 214.6035 693.2227 1681.0595 26.7848 -249430.9692 25145.8857 56.7790 0.0000 0.0000 -221612.6339 0.0000 -221612.6339 -221612.6339 0.0000 19286.3202 -2094.5719 601161.1795 19286.3202 -2094.5719 LINE MINIMIZER BRACKET: DX 0.0013987 8.63702e-06 DU -18.5414 0.0365472 DUDX -26439.6 -64.0941 100.075 PRESSURE: 1677 19369.8 -11.2771 112.543 -34.6411 19168.7 51.7924 76.9312 81.6129 19320.4 GPRESSURE: 1677 -1786 -45.2272 53.061 -92.7659 -2198.97 26.9172 9.68302 29.4182 -2298.82 ENERGY: 1677 214.5497 693.2012 1681.0598 26.7820 -249430.8167 25145.8145 56.7788 0.0000 0.0000 -221612.6307 0.0000 -221612.6307 -221612.6307 0.0000 19286.2970 -2094.5984 601161.1795 19286.2970 -2094.5984 LINE MINIMIZER BRACKET: DX 0.0013987 8.63702e-07 DU -18.5414 0.0397034 DUDX -26439.6 -64.0941 -47.6535 PRESSURE: 1678 19369.8 -11.2754 112.546 -34.6382 19168.7 51.7927 76.9309 81.6145 19320.3 GPRESSURE: 1678 -1786.01 -45.2234 53.0625 -92.76 -2198.97 26.9205 9.68246 29.4178 -2298.85 ENERGY: 1678 214.5437 693.1989 1681.0598 26.7816 -249430.8425 25145.8082 56.7788 0.0000 0.0000 -221612.6715 0.0000 -221612.6715 -221612.6715 0.0000 19286.2870 -2094.6098 601161.1795 19286.2870 -2094.6098 LINE MINIMIZER REDUCING GRADIENT FROM 33178.6 TO 33.1786 PRESSURE: 1679 19374.7 -13.6627 111.384 -37.1374 19183.4 59.0168 75.9223 88.1247 19302.8 GPRESSURE: 1679 -1783.17 -48.5921 48.9783 -97.1705 -2181.28 39.5475 8.38347 39.1514 -2320.01 ENERGY: 1679 226.7427 693.7400 1680.9222 27.4993 -249477.6027 25167.4511 56.8252 0.0000 0.0000 -221624.4222 0.0000 -221624.4222 -221624.4222 0.0000 19286.9733 -2094.8202 601161.1795 19286.9733 -2094.8202 PRESSURE: 1680 19379.3 -17.4318 110.177 -41.0203 19195.1 67.7546 74.8696 96.1491 19284.1 GPRESSURE: 1680 -1778.43 -53.9086 47.7352 -103.893 -2171.78 52.7684 6.12946 50.5537 -2342.11 TIMING: 1680 CPU: 5.85009, 0.00330747/step Wall: 5.85009, 0.00330747/step, 0.000293997 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 288.4258 713.4335 1682.1246 29.7729 -249509.9804 25196.6190 56.9409 0.0000 0.0000 -221542.6637 0.0000 -221542.6637 -221542.6637 0.0000 19286.1771 -2097.4418 601161.1795 19286.1771 -2097.4418 LINE MINIMIZER BRACKET: DX 0.00175464 0.00175464 DU -11.7508 81.7585 DUDX -33178.6 19878.9 73531.7 PRESSURE: 1681 19373 -12.6159 111.823 -36.0511 19178.3 56.1477 76.3036 85.5215 19309.5 GPRESSURE: 1681 -1782.74 -47.3968 53.0878 -96.2449 -2194.13 34.3402 7.43246 36.1082 -2310.96 ENERGY: 1681 216.3704 691.3018 1680.8158 27.0428 -249461.7717 25158.5142 56.7997 0.0000 0.0000 -221630.9269 0.0000 -221630.9269 -221630.9269 0.0000 19286.9142 -2095.9451 601161.1795 19286.9142 -2095.9451 LINE MINIMIZER BRACKET: DX 0.0010984 0.000656241 DU -18.2555 6.50473 DUDX -33178.6 -45.2062 19878.9 PRESSURE: 1682 19373.1 -12.7234 111.768 -36.1612 19178.8 56.415 76.2555 85.7628 19308.9 GPRESSURE: 1682 -1782.64 -47.5421 52.9204 -96.4269 -2193.47 34.8085 7.37346 36.4687 -2311.77 ENERGY: 1682 217.0954 691.4245 1680.8180 27.0785 -249463.4520 25159.3674 56.8018 0.0000 0.0000 -221630.8664 0.0000 -221630.8664 -221630.8664 0.0000 19286.9322 -2095.9606 601161.1795 19286.9322 -2095.9606 LINE MINIMIZER BRACKET: DX 0.0010984 6.56241e-05 DU -18.2555 0.0605328 DUDX -33178.6 -45.2062 1942.15 PRESSURE: 1683 19373 -12.6279 111.806 -36.0624 19178.3 56.1656 76.2881 85.5368 19309.4 GPRESSURE: 1683 -1782.71 -47.4107 53.0574 -96.2599 -2194.06 34.3788 7.41487 36.1349 -2311.06 ENERGY: 1683 216.4397 691.3128 1680.8160 27.0463 -249461.9162 25158.6067 56.7999 0.0000 0.0000 -221630.8948 0.0000 -221630.8948 -221630.8948 0.0000 19286.9218 -2095.9410 601161.1795 19286.9218 -2095.9410 LINE MINIMIZER BRACKET: DX 0.0010984 6.56241e-06 DU -18.2555 0.0321808 DUDX -33178.6 -45.2062 153.181 PRESSURE: 1684 19373 -12.613 111.82 -36.0464 19178.3 56.145 76.3007 85.5188 19309.5 GPRESSURE: 1684 -1782.74 -47.3934 53.0834 -96.2404 -2194.13 34.3407 7.42866 36.1054 -2310.97 ENERGY: 1684 216.3773 691.3029 1680.8158 27.0432 -249461.7823 25158.5226 56.7997 0.0000 0.0000 -221630.9208 0.0000 -221630.9208 -221630.9208 0.0000 19286.9134 -2095.9459 601161.1795 19286.9134 -2095.9459 LINE MINIMIZER BRACKET: DX 0.0010984 6.56241e-07 DU -18.2555 0.00612151 DUDX -33178.6 -45.2062 -25.3221 PRESSURE: 1685 19373 -12.6161 111.823 -36.0512 19178.3 56.1473 76.3037 85.5213 19309.5 GPRESSURE: 1685 -1782.74 -47.397 53.0878 -96.2449 -2194.13 34.3399 7.43258 36.108 -2310.96 ENERGY: 1685 216.3704 691.3018 1680.8158 27.0428 -249461.7706 25158.5143 56.7997 0.0000 0.0000 -221630.9258 0.0000 -221630.9258 -221630.9258 0.0000 19286.9141 -2095.9451 601161.1795 19286.9141 -2095.9451 LINE MINIMIZER REDUCING GRADIENT FROM 28345.6 TO 28.3456 PRESSURE: 1686 19383.2 -2.00681 116.855 -25.5022 19183.4 39.3503 81.7681 68.271 19326.8 GPRESSURE: 1686 -1769.56 -33.5643 54.8813 -85.1009 -2193.8 17.404 13.93 16.5793 -2295.6 ENERGY: 1686 229.1773 697.4701 1680.6334 27.8568 -249507.5897 25180.1164 56.8456 0.0000 0.0000 -221635.4901 0.0000 -221635.4901 -221635.4901 0.0000 19297.7983 -2086.3238 601161.1795 19297.7983 -2086.3238 PRESSURE: 1687 19392.1 6.8081 123.004 -16.7507 19183.4 24.6019 88.3513 53.0677 19341.9 GPRESSURE: 1687 -1757.05 -21.4751 57.8497 -75.6172 -2197.38 1.37677 22.0074 -1.92709 -2284.09 ENERGY: 1687 295.7676 723.9060 1682.9933 32.6401 -249540.4527 25208.3480 56.9617 0.0000 0.0000 -221539.8360 0.0000 -221539.8360 -221539.8360 0.0000 19305.7803 -2079.5079 601161.1795 19305.7803 -2079.5079 LINE MINIMIZER BRACKET: DX 0.00191454 0.00191454 DU -4.56431 95.6541 DUDX -28345.6 23710.4 76387.5 PRESSURE: 1688 19378.7 -6.60581 114.447 -30.0745 19181.7 46.7043 79.1635 75.8314 19319.3 GPRESSURE: 1688 -1775.43 -39.6361 53.9349 -89.9515 -2193.45 24.9538 10.8016 25.3082 -2302.1 ENERGY: 1688 216.7073 692.1435 1680.4005 26.9983 -249488.3130 25169.5216 56.8161 0.0000 0.0000 -221645.7257 0.0000 -221645.7257 -221645.7257 0.0000 19293.2270 -2090.3255 601161.1795 19293.2270 -2090.3255 LINE MINIMIZER BRACKET: DX 0.00104473 0.000869813 DU -14.7999 10.2356 DUDX -28345.6 -31.0412 23710.4 PRESSURE: 1689 19379.2 -6.12437 114.679 -29.5956 19181.9 45.9525 79.4164 75.0577 19320 GPRESSURE: 1689 -1774.85 -39.0095 54.0205 -89.4481 -2193.45 24.1902 11.1005 24.4261 -2301.41 ENERGY: 1689 217.4553 692.4869 1680.4000 27.0472 -249490.4000 25170.5218 56.8184 0.0000 0.0000 -221645.6705 0.0000 -221645.6705 -221645.6705 0.0000 19293.7070 -2089.9031 601161.1795 19293.7070 -2089.9031 LINE MINIMIZER BRACKET: DX 0.00104473 8.69813e-05 DU -14.7999 0.0552 DUDX -28345.6 -31.0412 2335.89 PRESSURE: 1690 19378.8 -6.56506 114.469 -30.0337 19181.7 46.6301 79.1876 75.7549 19319.4 GPRESSURE: 1690 -1775.38 -39.5798 53.9443 -89.91 -2193.46 24.8793 10.8304 25.222 -2302.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 216.7771 692.1760 1680.4002 27.0028 -249488.5499 25169.6277 56.8163 0.0000 0.0000 -221645.7497 0.0000 -221645.7497 -221645.7497 0.0000 19293.2768 -2090.2820 601161.1795 19293.2768 -2090.2820 LINE MINIMIZER BRACKET: DX 8.69813e-06 7.82832e-05 DU -0.0240279 0.0792279 DUDX -31.0412 205.644 2335.89 PRESSURE: 1691 19378.8 -6.5673 114.467 -30.0355 19181.7 46.6385 79.1848 75.764 19319.3 GPRESSURE: 1691 -1775.38 -39.5845 53.9442 -89.9131 -2193.46 24.8874 10.8262 25.2311 -2302.02 ENERGY: 1691 216.7701 692.1727 1680.4003 27.0023 -249488.5360 25169.6150 56.8163 0.0000 0.0000 -221645.7593 0.0000 -221645.7593 -221645.7593 0.0000 19293.2700 -2090.2877 601161.1795 19293.2700 -2090.2877 LINE MINIMIZER BRACKET: DX 7.82832e-06 8.69813e-07 DU -0.033581 0.00955316 DUDX -31.0412 181.923 205.644 PRESSURE: 1692 19378.8 -6.56984 114.461 -30.0385 19181.7 46.6483 79.1792 75.7733 19319.3 GPRESSURE: 1692 -1775.38 -39.5891 53.9405 -89.9141 -2193.45 24.8991 10.8195 25.2428 -2302.03 ENERGY: 1692 216.7638 692.1698 1680.4003 27.0019 -249488.5106 25169.6080 56.8162 0.0000 0.0000 -221645.7505 0.0000 -221645.7505 -221645.7505 0.0000 19293.2678 -2090.2887 601161.1795 19293.2678 -2090.2887 LINE MINIMIZER BRACKET: DX 7.82832e-07 8.69813e-07 DU -0.00872231 0.00955316 DUDX 160.382 181.923 205.644 PRESSURE: 1693 19378.8 -6.56738 114.467 -30.0354 19181.7 46.6387 79.1848 75.764 19319.3 GPRESSURE: 1693 -1775.38 -39.5846 53.9441 -89.913 -2193.46 24.8876 10.8262 25.2311 -2302.02 ENERGY: 1693 216.7701 692.1727 1680.4003 27.0023 -249488.5359 25169.6150 56.8163 0.0000 0.0000 -221645.7592 0.0000 -221645.7592 -221645.7592 0.0000 19293.2701 -2090.2876 601161.1795 19293.2701 -2090.2876 LINE MINIMIZER REDUCING GRADIENT FROM 24962.9 TO 24.9629 PRESSURE: 1694 19386.5 -12.9441 122.387 -36.431 19187.5 59.2692 87.5283 88.0525 19334.2 GPRESSURE: 1694 -1773.09 -45.0135 60.0379 -101.618 -2195.43 40.4197 18.8257 32.7575 -2297.6 ENERGY: 1694 221.4694 695.4334 1680.8553 27.4314 -249532.0144 25190.3191 56.8701 0.0000 0.0000 -221659.6357 0.0000 -221659.6357 -221659.6357 0.0000 19302.7457 -2088.7072 601161.1795 19302.7457 -2088.7072 PRESSURE: 1695 19394.2 -20.8228 130.405 -44.3276 19190.4 72.8134 95.97 101.257 19348.3 GPRESSURE: 1695 -1770.04 -51.9865 66.1729 -114.701 -2199.81 55.6022 27.2638 40.0493 -2295.05 ENERGY: 1695 262.2294 714.5885 1682.8693 30.1241 -249563.9228 25216.7278 56.9741 0.0000 0.0000 -221600.4096 0.0000 -221600.4096 -221600.4096 0.0000 19310.9659 -2088.3014 601161.1795 19310.9659 -2088.3014 LINE MINIMIZER BRACKET: DX 0.00201083 0.00201083 DU -13.8765 59.2261 DUDX -24962.9 11209.6 47653.3 PRESSURE: 1696 19384.1 -10.8036 119.913 -34.2851 19186 55.2676 84.9241 84.1558 19329.7 GPRESSURE: 1696 -1773.86 -43.1735 58.1265 -97.8466 -2194.55 35.6332 16.2836 30.4523 -2298.72 ENERGY: 1696 216.1559 692.7150 1680.5505 27.0639 -249519.7590 25183.3317 56.8480 0.0000 0.0000 -221663.0939 0.0000 -221663.0939 -221663.0939 0.0000 19299.9682 -2089.0404 601161.1795 19299.9682 -2089.0404 LINE MINIMIZER BRACKET: DX 0.00138852 0.000622309 DU -17.3347 3.45826 DUDX -24962.9 -33.501 11209.6 PRESSURE: 1697 19384.4 -11.0058 120.163 -34.4867 19186.2 55.6636 85.187 84.5423 19330.2 GPRESSURE: 1697 -1773.78 -43.3443 58.3222 -98.2089 -2194.62 36.1119 16.5399 30.687 -2298.6 ENERGY: 1697 216.5312 692.9173 1680.5744 27.0909 -249521.0499 25184.0075 56.8500 0.0000 0.0000 -221663.0787 0.0000 -221663.0787 -221663.0787 0.0000 19300.2528 -2089.0010 601161.1795 19300.2528 -2089.0010 LINE MINIMIZER BRACKET: DX 0.00138852 6.22309e-05 DU -17.3347 0.0152526 DUDX -24962.9 -33.501 1087.8 PRESSURE: 1698 19384.2 -10.8157 119.941 -34.2972 19186.1 55.3121 84.9544 84.1999 19329.8 GPRESSURE: 1698 -1773.85 -43.1834 58.1489 -97.8746 -2194.56 35.6862 16.3141 30.4847 -2298.71 ENERGY: 1698 216.1919 692.7345 1680.5528 27.0665 -249519.9023 25183.3950 56.8482 0.0000 0.0000 -221663.1133 0.0000 -221663.1133 -221663.1133 0.0000 19299.9908 -2089.0418 601161.1795 19299.9908 -2089.0418 LINE MINIMIZER BRACKET: DX 6.22309e-06 5.60078e-05 DU -0.0193657 0.0346183 DUDX -33.501 78.5757 1087.8 PRESSURE: 1699 19384.2 -10.8138 119.942 -34.2954 19186.1 55.3042 84.9544 84.1912 19329.8 GPRESSURE: 1699 -1773.85 -43.1799 58.1491 -97.8704 -2194.56 35.6782 16.3141 30.4749 -2298.71 ENERGY: 1699 216.1883 692.7326 1680.5526 27.0663 -249519.8807 25183.3908 56.8482 0.0000 0.0000 -221663.1020 0.0000 -221663.1020 -221663.1020 0.0000 19299.9907 -2089.0398 601161.1795 19299.9907 -2089.0398 LINE MINIMIZER BRACKET: DX 6.22309e-07 5.60078e-05 DU -0.0112988 0.0346183 DUDX 67.3563 78.5757 1087.8 PRESSURE: 1700 19384.2 -10.8151 119.941 -34.2973 19186.1 55.312 84.9548 84.1998 19329.8 GPRESSURE: 1700 -1776.9 -42.0338 57.2263 -96.7476 -2194.49 37.1228 15.3867 31.5004 -2299.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700 216.1919 692.7345 1680.5528 27.0665 -249519.9037 25183.3949 56.8482 0.0000 0.0000 -221663.1148 0.0000 -221663.1148 -221663.1148 0.0000 19299.9907 -2090.1306 601161.1795 19299.9907 -2090.1306 LINE MINIMIZER REDUCING GRADIENT FROM 31568.5 TO 31.5685 PRESSURE: 1701 19395.7 -13.8752 109.625 -37.4089 19197.9 44.9192 74.9822 73.5062 19348.2 GPRESSURE: 1701 -1774.98 -43.5269 46.2009 -103.9 -2186.84 21.7281 5.59497 19.8641 -2281.7 ENERGY: 1701 217.3046 695.0875 1680.8864 26.7445 -249561.2264 25203.9291 56.8965 0.0000 0.0000 -221680.3779 0.0000 -221680.3779 -221680.3779 0.0000 19313.9400 -2081.1751 601161.1795 19313.9400 -2081.1751 PRESSURE: 1702 19407.9 -17.1028 99.535 -40.6923 19207.3 35.1804 65.2387 63.4636 19366.5 GPRESSURE: 1702 -1771.35 -45.5301 35.5492 -111.421 -2180.97 6.40306 -3.30193 8.21936 -2264.95 ENERGY: 1702 249.6952 709.8136 1682.2625 27.9825 -249591.7300 25229.6899 56.9797 0.0000 0.0000 -221635.3067 0.0000 -221635.3067 -221635.3067 0.0000 19327.2226 -2072.4232 601161.1795 19327.2226 -2072.4232 LINE MINIMIZER BRACKET: DX 0.00152553 0.00152553 DU -17.2631 45.0712 DUDX -31568.5 9031.7 49969.7 PRESSURE: 1703 19393.1 -13.188 111.901 -36.7107 19195.5 47.171 77.1833 75.8235 19344.1 GPRESSURE: 1703 -1775.52 -43.1704 48.6253 -102.292 -2188.38 25.1417 7.69726 22.4408 -2285.49 ENERGY: 1703 214.3492 693.4942 1680.7239 26.6860 -249552.9727 25198.9507 56.8828 0.0000 0.0000 -221681.8859 0.0000 -221681.8859 -221681.8859 0.0000 19310.9101 -2083.1302 601161.1795 19310.9101 -2083.1302 LINE MINIMIZER BRACKET: DX 0.00118696 0.000338565 DU -18.7711 1.50806 DUDX -31568.5 -17.8201 9031.7 LINE MINIMIZER REDUCING GRADIENT FROM 31425.2 TO 31.4252 PRESSURE: 1704 19408 -7.06655 115.373 -30.7535 19225.5 55.2265 80.9104 83.6737 19367.2 GPRESSURE: 1704 -1766 -30.4553 58.2135 -92.3089 -2159.02 39.4715 14.9181 29.2901 -2269.59 ENERGY: 1704 219.4780 696.1320 1680.5023 26.7962 -249596.0829 25220.1712 56.9028 0.0000 0.0000 -221696.1004 0.0000 -221696.1004 -221696.1004 0.0000 19333.5948 -2064.8732 601161.1795 19333.5948 -2064.8732 PRESSURE: 1705 19422.2 -2.83831 118.474 -26.6898 19252.6 63.7694 84.2669 92.0086 19390.5 GPRESSURE: 1705 -1756.38 -19.7516 67.1338 -84.1271 -2132.1 52.7635 21.9626 35.1728 -2254.92 ENERGY: 1705 257.4343 713.4005 1681.5576 28.8553 -249628.9622 25246.2860 56.9594 0.0000 0.0000 -221644.4690 0.0000 -221644.4690 -221644.4690 0.0000 19355.0980 -2047.7965 601161.1795 19355.0980 -2047.7965 LINE MINIMIZER BRACKET: DX 0.001491 0.001491 DU -14.2144 51.6314 DUDX -31425.2 12472.2 56507.4 PRESSURE: 1706 19403.9 -8.60395 114.425 -32.2454 19217.4 52.9066 79.8887 81.4113 19360.7 GPRESSURE: 1706 -1768.68 -33.8693 55.5434 -94.9592 -2167.08 35.5078 12.8726 27.4581 -2273.93 ENERGY: 1706 214.6757 693.8827 1680.4375 26.5727 -249584.8519 25213.6901 56.8934 0.0000 0.0000 -221698.6997 0.0000 -221698.6997 -221698.6997 0.0000 19327.3120 -2069.8979 601161.1795 19327.3120 -2069.8979 LINE MINIMIZER BRACKET: DX 0.00106847 0.000422527 DU -16.8137 2.59929 DUDX -31425.2 -8.05821 12472.2 LINE MINIMIZER REDUCING GRADIENT FROM 27445.2 TO 27.4452 PRESSURE: 1707 19421.4 -13.4181 110.364 -37.331 19220.1 50.002 75.91 78.2318 19354.6 GPRESSURE: 1707 -1750.6 -37.1206 48.7547 -97.8244 -2172.23 27.4643 9.39189 23.2166 -2287.48 ENERGY: 1707 220.7048 693.4625 1680.9526 27.2195 -249628.9708 25236.7532 56.9139 0.0000 0.0000 -221712.9642 0.0000 -221712.9642 -221712.9642 0.0000 19332.0248 -2070.1031 601161.1795 19332.0248 -2070.1031 PRESSURE: 1708 19437.7 -19.9095 107.018 -44.0986 19220.7 48.0277 72.648 75.9818 19347.8 GPRESSURE: 1708 -1733.17 -41.8704 42.7597 -102.125 -2178.77 19.5889 6.93742 19.2446 -2302.81 ENERGY: 1708 259.2155 705.8422 1682.9792 30.5033 -249663.3955 25264.4625 56.9858 0.0000 0.0000 -221663.4070 0.0000 -221663.4070 -221663.4070 0.0000 19335.3871 -2071.5837 601161.1795 19335.3871 -2071.5837 LINE MINIMIZER BRACKET: DX 0.00167382 0.00167382 DU -14.2646 49.5573 DUDX -27445.2 10483.1 48806.1 PRESSURE: 1709 19416.7 -11.939 111.417 -35.7771 19219.5 50.7079 76.94 79.012 19356.4 GPRESSURE: 1709 -1755.5 -36.0948 50.566 -96.904 -2170.65 29.6685 10.2502 24.3614 -2283.55 ENERGY: 1709 215.8059 692.2984 1680.6537 26.7762 -249617.7515 25229.9518 56.9031 0.0000 0.0000 -221715.3626 0.0000 -221715.3626 -221715.3626 0.0000 19330.8782 -2069.8989 601161.1795 19330.8782 -2069.8989 LINE MINIMIZER BRACKET: DX 0.00121219 0.000461633 DU -16.6629 2.39833 DUDX -27445.2 -28.6022 10483.1 PRESSURE: 1710 19417.2 -12.0801 111.306 -35.9276 19219.6 50.6359 76.8331 78.9329 19356.2 GPRESSURE: 1710 -1755.01 -36.1895 50.3792 -96.995 -2170.82 29.4487 10.1579 24.247 -2283.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 216.1845 692.3707 1680.6782 26.8114 -249618.9095 25230.6090 56.9040 0.0000 0.0000 -221715.3517 0.0000 -221715.3517 -221715.3517 0.0000 19330.9918 -2069.9222 601161.1795 19330.9918 -2069.9222 LINE MINIMIZER BRACKET: DX 0.00121219 4.61633e-05 DU -16.6629 0.0108801 DUDX -27445.2 -28.6022 1020.39 PRESSURE: 1711 19416.7 -11.9512 111.394 -35.791 19219.5 50.696 76.9181 79.0023 19356.4 GPRESSURE: 1711 -1755.46 -36.101 50.5356 -96.9136 -2170.68 29.6416 10.2314 24.3445 -2283.59 ENERGY: 1711 215.8426 692.3052 1680.6561 26.7796 -249617.8925 25230.0084 56.9032 0.0000 0.0000 -221715.3975 0.0000 -221715.3975 -221715.3975 0.0000 19330.8799 -2069.9113 601161.1795 19330.8799 -2069.9113 LINE MINIMIZER BRACKET: DX 4.61633e-06 4.15469e-05 DU -0.0348929 0.045773 DUDX -28.6022 76.4538 1020.39 PRESSURE: 1712 19416.7 -11.9468 111.394 -35.7875 19219.5 50.6988 76.9199 79.0048 19356.4 GPRESSURE: 1712 -1755.45 -36.0977 50.5355 -96.91 -2170.68 29.6458 10.2302 24.3478 -2283.58 ENERGY: 1712 215.8389 692.3045 1680.6558 26.7793 -249617.8537 25230.0067 56.9032 0.0000 0.0000 -221715.3654 0.0000 -221715.3654 -221715.3654 0.0000 19330.8862 -2069.9032 601161.1795 19330.8862 -2069.9032 LINE MINIMIZER BRACKET: DX 4.61633e-07 4.15469e-05 DU -0.0320658 0.045773 DUDX 65.8929 76.4538 1020.39 PRESSURE: 1713 19416.7 -11.9511 111.394 -35.791 19219.5 50.6961 76.9182 79.0026 19356.4 GPRESSURE: 1713 -1755.46 -36.1009 50.5354 -96.9136 -2170.68 29.6417 10.2315 24.3448 -2283.59 ENERGY: 1713 215.8426 692.3052 1680.6561 26.7796 -249617.8921 25230.0084 56.9032 0.0000 0.0000 -221715.3971 0.0000 -221715.3971 -221715.3971 0.0000 19330.8801 -2069.9112 601161.1795 19330.8801 -2069.9112 LINE MINIMIZER REDUCING GRADIENT FROM 27396.5 TO 27.3965 PRESSURE: 1714 19435.6 -10.8613 108.727 -34.9855 19230.2 48.5311 74.4211 76.271 19377.4 GPRESSURE: 1714 -1737.37 -33.628 46.7412 -99.2531 -2162.17 28.1417 6.8538 20.719 -2259.03 ENERGY: 1714 217.3260 694.6464 1680.6395 26.6554 -249658.6713 25251.3510 56.9466 0.0000 0.0000 -221731.1063 0.0000 -221731.1063 -221731.1063 0.0000 19347.7567 -2052.8569 601161.1795 19347.7567 -2052.8569 PRESSURE: 1715 19454.7 -10.118 106.757 -34.5264 19239.3 47.5941 72.622 74.7692 19396.7 GPRESSURE: 1715 -1718.46 -31.6379 43.8838 -102.043 -2154.26 27.1881 4.45165 17.6307 -2236.9 ENERGY: 1715 247.6716 711.4351 1681.6766 28.0255 -249689.2782 25277.3118 57.0357 0.0000 0.0000 -221686.1219 0.0000 -221686.1219 -221686.1219 0.0000 19363.5617 -2036.5410 601161.1795 19363.5617 -2036.5410 LINE MINIMIZER BRACKET: DX 0.00167392 0.00167392 DU -15.7091 44.9844 DUDX -27396.5 8686.31 45154.8 PRESSURE: 1716 19431.1 -11.0851 109.298 -35.1416 19227.8 48.9413 74.9498 76.8168 19372.5 GPRESSURE: 1716 -1741.77 -34.1763 47.5673 -98.6404 -2164.15 28.4473 7.55774 21.5373 -2264.7 ENERGY: 1716 214.3276 692.7666 1680.5463 26.5505 -249649.7763 25245.8146 56.9320 0.0000 0.0000 -221732.8386 0.0000 -221732.8386 -221732.8386 0.0000 19343.8095 -2056.8758 601161.1795 19343.8095 -2056.8758 LINE MINIMIZER BRACKET: DX 0.00127161 0.00040231 DU -17.4414 1.7323 DUDX -27396.5 -27.5518 8686.31 PRESSURE: 1717 19431.5 -11.0567 109.241 -35.1195 19228.1 48.8914 74.899 76.7525 19373 GPRESSURE: 1717 -1741.34 -34.1171 47.4862 -98.6925 -2163.96 28.4128 7.49172 21.4466 -2264.14 ENERGY: 1717 214.5523 692.9168 1680.5528 26.5572 -249650.7014 25246.3536 56.9334 0.0000 0.0000 -221732.8355 0.0000 -221732.8355 -221732.8355 0.0000 19344.2017 -2056.4779 601161.1795 19344.2017 -2056.4779 LINE MINIMIZER BRACKET: DX 0.00127161 4.0231e-05 DU -17.4414 0.00310186 DUDX -27396.5 -27.5518 842.186 PRESSURE: 1718 19431.2 -11.0749 109.294 -35.1309 19227.9 48.9327 74.9478 76.8048 19372.6 GPRESSURE: 1718 -1741.71 -34.1613 47.5632 -98.6405 -2164.13 28.4419 7.55478 21.5212 -2264.62 ENERGY: 1718 214.3562 692.7859 1680.5471 26.5514 -249649.8891 25245.8837 56.9322 0.0000 0.0000 -221732.8326 0.0000 -221732.8326 -221732.8326 0.0000 19343.8622 -2056.8223 601161.1795 19343.8622 -2056.8223 LINE MINIMIZER BRACKET: DX 0.00127161 5.29578e-06 DU -17.4414 0.00593399 DUDX -27396.5 -27.5518 86.8008 PRESSURE: 1719 19431.1 -11.0893 109.299 -35.1451 19227.8 48.9471 74.9522 76.8228 19372.5 GPRESSURE: 1719 -1741.76 -34.1803 47.5683 -98.6425 -2164.16 28.4558 7.56153 21.5434 -2264.7 ENERGY: 1719 214.3305 692.7685 1680.5464 26.5506 -249649.7993 25245.8251 56.9321 0.0000 0.0000 -221732.8462 0.0000 -221732.8462 -221732.8462 0.0000 19343.8128 -2056.8725 601161.1795 19343.8128 -2056.8725 LINE MINIMIZER BRACKET: DX 5.29578e-07 4.7662e-06 DU -0.0076227 0.0135567 DUDX -27.5518 -16.0138 86.8008 LINE MINIMIZER REDUCING GRADIENT FROM 29648.5 TO 29.6485 PRESSURE: 1720 19433.5 -16.0557 112.636 -40.4453 19228.3 58.4657 78.4837 85.5944 19391.2 GPRESSURE: 1720 -1745.74 -43.7088 52.559 -106.965 -2159.97 35.6907 9.21896 31.2362 -2247.31 TIMING: 1720 CPU: 5.98705, 0.00342397/step Wall: 5.98705, 0.00342397/step, 0.000266309 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 217.9133 695.0413 1680.6825 27.3039 -249695.6424 25269.7452 56.9569 0.0000 0.0000 -221747.9994 0.0000 -221747.9994 -221747.9994 0.0000 19351.0013 -2051.0050 601161.1795 19351.0013 -2051.0050 PRESSURE: 1721 19435.4 -21.0278 115.436 -45.7486 19227.1 68.0904 81.4766 94.4719 19408.8 GPRESSURE: 1721 -1753.14 -50.6811 55.7976 -114.202 -2165.54 48.1936 8.00197 42.7382 -2229.54 ENERGY: 1721 252.1656 710.5636 1682.2871 30.8672 -249730.3279 25298.6573 57.0240 0.0000 0.0000 -221698.7631 0.0000 -221698.7631 -221698.7631 0.0000 19357.1143 -2049.4085 601161.1795 19357.1143 -2049.4085 LINE MINIMIZER BRACKET: DX 0.00159044 0.00159044 DU -15.1532 49.2363 DUDX -29648.5 10663.1 51409.6 PRESSURE: 1722 19432.9 -14.7516 111.799 -39.0525 19228.3 55.9389 77.5942 83.2642 19386.4 GPRESSURE: 1722 -1743.79 -41.8912 51.6465 -105.05 -2158.68 32.3048 9.46774 28.0891 -2252.23 ENERGY: 1722 213.9904 693.1513 1680.5042 26.8274 -249684.6449 25262.9629 56.9462 0.0000 0.0000 -221750.2624 0.0000 -221750.2624 -221750.2624 0.0000 19349.2082 -2051.5668 601161.1795 19349.2082 -2051.5668 LINE MINIMIZER BRACKET: DX 0.00117047 0.000419968 DU -17.4162 2.26303 DUDX -29648.5 -34.4723 10663.1 PRESSURE: 1723 19433 -14.8801 111.886 -39.1897 19228.3 56.1923 77.6873 83.4963 19386.9 GPRESSURE: 1723 -1743.98 -42.0724 51.7407 -105.238 -2158.8 32.6486 9.44502 28.404 -2251.72 ENERGY: 1723 214.2865 693.2984 1680.5174 26.8662 -249685.7408 25263.6333 56.9472 0.0000 0.0000 -221750.1919 0.0000 -221750.1919 -221750.1919 0.0000 19349.4028 -2051.4972 601161.1795 19349.4028 -2051.4972 LINE MINIMIZER BRACKET: DX 0.00117047 4.19968e-05 DU -17.4162 0.0705275 DUDX -29648.5 -34.4723 1033.06 PRESSURE: 1724 19432.9 -14.7596 111.807 -39.0621 19228.3 55.9662 77.6029 83.2902 19386.4 GPRESSURE: 1724 -1743.81 -41.9068 51.6546 -105.066 -2158.69 32.34 9.46765 28.1233 -2252.16 ENERGY: 1724 214.0191 693.1656 1680.5055 26.8312 -249684.7378 25263.0303 56.9463 0.0000 0.0000 -221750.2398 0.0000 -221750.2398 -221750.2398 0.0000 19349.2332 -2051.5554 601161.1795 19349.2332 -2051.5554 LINE MINIMIZER BRACKET: DX 0.00117047 4.19968e-06 DU -17.4162 0.0226263 DUDX -29648.5 -34.4723 72.3414 PRESSURE: 1725 19432.9 -14.7524 111.798 -39.053 19228.3 55.9375 77.5947 83.2632 19386.4 GPRESSURE: 1725 -1743.8 -41.8942 51.6461 -105.05 -2158.68 32.304 9.46751 28.0881 -2252.22 ENERGY: 1725 213.9933 693.1527 1680.5043 26.8278 -249684.6470 25262.9698 56.9463 0.0000 0.0000 -221750.2528 0.0000 -221750.2528 -221750.2528 0.0000 19349.2119 -2051.5643 601161.1795 19349.2119 -2051.5643 LINE MINIMIZER BRACKET: DX 0.00117047 4.19968e-07 DU -17.4162 0.00959243 DUDX -29648.5 -34.4723 -23.9251 PRESSURE: 1726 19432.9 -14.7517 111.799 -39.0525 19228.3 55.9389 77.5941 83.2641 19386.4 GPRESSURE: 1726 -1743.79 -41.8913 51.6466 -105.05 -2158.68 32.3048 9.4676 28.089 -2252.23 ENERGY: 1726 213.9904 693.1513 1680.5042 26.8274 -249684.6441 25262.9629 56.9462 0.0000 0.0000 -221750.2616 0.0000 -221750.2616 -221750.2616 0.0000 19349.2083 -2051.5666 601161.1795 19349.2083 -2051.5666 LINE MINIMIZER REDUCING GRADIENT FROM 27428 TO 27.428 PRESSURE: 1727 19443.1 -8.02433 113.102 -32.6141 19252.2 48.5152 79.149 75.3346 19397.9 GPRESSURE: 1727 -1735.15 -37.3384 51.8918 -96.4279 -2136.98 17.9927 3.21555 19.6241 -2254.54 ENERGY: 1727 219.8390 695.5161 1680.4102 27.3025 -249735.5856 25288.6564 56.9220 0.0000 0.0000 -221766.9393 0.0000 -221766.9393 -221766.9393 0.0000 19364.4111 -2042.2230 601161.1795 19364.4111 -2042.2230 PRESSURE: 1728 19453.3 -2.08953 114.182 -26.9675 19274.6 40.6476 80.4767 66.9624 19409.1 GPRESSURE: 1728 -1725.32 -33.7389 52.1294 -88.7981 -2115.89 2.6678 -3.39208 10.141 -2257.25 ENERGY: 1728 255.9002 712.6017 1681.4038 29.5682 -249773.8088 25319.9248 56.9427 0.0000 0.0000 -221717.4674 0.0000 -221717.4674 -221717.4674 0.0000 19379.0029 -2032.8205 601161.1795 19379.0029 -2032.8205 LINE MINIMIZER BRACKET: DX 0.00180913 0.00180913 DU -16.6777 49.4719 DUDX -27428 8956.32 45881.1 PRESSURE: 1729 19440.6 -9.6197 112.808 -34.1371 19246.5 50.3949 78.7926 77.3397 19395.1 GPRESSURE: 1729 -1737.39 -38.3799 51.8415 -98.4635 -2142.27 21.6299 4.78543 21.8144 -2253.93 ENERGY: 1729 215.5892 693.5617 1680.3341 27.0316 -249724.2516 25281.8243 56.9238 0.0000 0.0000 -221768.9868 0.0000 -221768.9868 -221768.9868 0.0000 19360.7256 -2044.5267 601161.1795 19360.7256 -2044.5267 LINE MINIMIZER BRACKET: DX 0.00136338 0.000445757 DU -18.7252 2.04752 DUDX -27428 -62.5719 8956.32 PRESSURE: 1730 19440.8 -9.45361 112.839 -33.9779 19247.1 50.2019 78.8296 77.1325 19395.4 GPRESSURE: 1730 -1737.15 -38.2696 51.8531 -98.25 -2141.73 21.2585 4.6295 21.5904 -2253.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 215.9316 693.7166 1680.3388 27.0539 -249725.4057 25282.4981 56.9235 0.0000 0.0000 -221768.9432 0.0000 -221768.9432 -221768.9432 0.0000 19361.1000 -2044.2909 601161.1795 19361.1000 -2044.2909 LINE MINIMIZER BRACKET: DX 0.00136338 4.45757e-05 DU -18.7252 0.0436859 DUDX -27428 -62.5719 837.175 PRESSURE: 1731 19440.6 -9.60994 112.808 -34.1288 19246.5 50.3669 78.7923 77.3096 19395.2 GPRESSURE: 1731 -1737.34 -38.3743 51.8431 -98.4488 -2142.21 21.5816 4.76368 21.7832 -2253.92 ENERGY: 1731 215.6226 693.5768 1680.3346 27.0338 -249724.3376 25281.8948 56.9238 0.0000 0.0000 -221768.9513 0.0000 -221768.9513 -221768.9513 0.0000 19360.7722 -2044.4936 601161.1795 19360.7722 -2044.4936 LINE MINIMIZER BRACKET: DX 0.00136338 4.45757e-06 DU -18.7252 0.0355003 DUDX -27428 -62.5719 27.4958 PRESSURE: 1732 19440.6 -9.61343 112.803 -34.1311 19246.5 50.3895 78.7875 77.3352 19395.1 GPRESSURE: 1732 -1737.38 -38.3735 51.8366 -98.457 -2142.27 21.6215 4.77688 21.8081 -2253.92 ENERGY: 1732 215.5925 693.5632 1680.3342 27.0318 -249724.2554 25281.8335 56.9238 0.0000 0.0000 -221768.9763 0.0000 -221768.9763 -221768.9763 0.0000 19360.7310 -2044.5213 601161.1795 19360.7310 -2044.5213 LINE MINIMIZER BRACKET: DX 0.00136338 4.45757e-07 DU -18.7252 0.0104941 DUDX -27428 -62.5719 -53.7841 PRESSURE: 1733 19440.6 -9.61978 112.808 -34.1371 19246.5 50.395 78.7926 77.3399 19395.1 GPRESSURE: 1733 -1737.39 -38.3799 51.8418 -98.4634 -2142.27 21.63 4.78541 21.8146 -2253.93 ENERGY: 1733 215.5892 693.5617 1680.3341 27.0316 -249724.2512 25281.8243 56.9238 0.0000 0.0000 -221768.9864 0.0000 -221768.9864 -221768.9864 0.0000 19360.7258 -2044.5265 601161.1795 19360.7258 -2044.5265 LINE MINIMIZER REDUCING GRADIENT FROM 30107.3 TO 30.1073 PRESSURE: 1734 19460.1 -11.6427 119.08 -36.2487 19247 49.0626 85.4716 75.8607 19428 GPRESSURE: 1734 -1717.02 -42.4504 62.0578 -101.192 -2148.69 10.6961 9.48452 23.605 -2223.02 ENERGY: 1734 221.2705 692.6557 1680.2085 27.0281 -249773.5253 25309.4592 56.9044 0.0000 0.0000 -221785.9989 0.0000 -221785.9989 -221785.9989 0.0000 19378.3639 -2029.5798 601161.1795 19378.3639 -2029.5798 PRESSURE: 1735 19478.9 -14.5141 125.114 -39.205 19246.7 47.9076 91.9156 74.5576 19461.4 GPRESSURE: 1735 -1696.54 -47.3032 72.2678 -104.643 -2154.81 -0.897681 13.987 24.758 -2191.67 ENERGY: 1735 259.9838 706.3091 1681.5725 29.7114 -249807.9036 25343.6257 56.9411 0.0000 0.0000 -221729.7600 0.0000 -221729.7600 -221729.7600 0.0000 19395.6634 -2014.3412 601161.1795 19395.6634 -2014.3412 LINE MINIMIZER BRACKET: DX 0.00176759 0.00176759 DU -17.0124 56.2388 DUDX -30107.3 10976.7 52666.1 PRESSURE: 1736 19455 -11.0272 117.421 -35.6074 19247 49.3972 83.7051 76.2336 19419.2 GPRESSURE: 1736 -1722.43 -41.2883 59.3279 -100.392 -2146.99 13.6857 8.23663 23.1846 -2231.27 ENERGY: 1736 216.5334 691.4723 1680.0944 26.7648 -249761.8456 25301.4989 56.9041 0.0000 0.0000 -221788.5777 0.0000 -221788.5777 -221788.5777 0.0000 19373.7206 -2033.5646 601161.1795 19373.7206 -2033.5646 LINE MINIMIZER BRACKET: DX 0.00129669 0.000470897 DU -19.5913 2.57883 DUDX -30107.3 -38.5333 10976.7 PRESSURE: 1737 19455.5 -11.0902 117.586 -35.6724 19247 49.3688 83.8802 76.2005 19420.1 GPRESSURE: 1737 -1721.88 -41.4068 59.6008 -100.471 -2147.15 13.3959 8.3592 23.2301 -2230.46 ENERGY: 1737 216.9016 691.5436 1680.1010 26.7825 -249763.0617 25302.2812 56.9039 0.0000 0.0000 -221788.5478 0.0000 -221788.5478 -221788.5478 0.0000 19374.1876 -2033.1643 601161.1795 19374.1876 -2033.1643 LINE MINIMIZER BRACKET: DX 0.00129669 4.70897e-05 DU -19.5913 0.0298703 DUDX -30107.3 -38.5333 1059.89 PRESSURE: 1738 19455 -11.0351 117.446 -35.6168 19247 49.3906 83.7312 76.2266 19419.3 GPRESSURE: 1738 -1722.37 -41.3016 59.3635 -100.402 -2147 13.6542 8.25981 23.1844 -2231.18 ENERGY: 1738 216.5692 691.4790 1680.0950 26.7665 -249761.9530 25301.5801 56.9040 0.0000 0.0000 -221788.5592 0.0000 -221788.5592 -221788.5592 0.0000 19373.7727 -2033.5197 601161.1795 19373.7727 -2033.5197 LINE MINIMIZER BRACKET: DX 0.00129669 4.70897e-06 DU -19.5913 0.0184946 DUDX -30107.3 -38.5333 71.2761 PRESSURE: 1739 19455 -11.0306 117.425 -35.6121 19247 49.3963 83.7077 76.2336 19419.2 GPRESSURE: 1739 -1722.42 -41.293 59.3355 -100.399 -2146.97 13.6858 8.23997 23.1865 -2231.27 ENERGY: 1739 216.5370 691.4730 1680.0945 26.7650 -249761.8237 25301.5081 56.9041 0.0000 0.0000 -221788.5421 0.0000 -221788.5421 -221788.5421 0.0000 19373.7325 -2033.5528 601161.1795 19373.7325 -2033.5528 LINE MINIMIZER BRACKET: DX 0.00129669 4.70897e-07 DU -19.5913 0.0355997 DUDX -30107.3 -38.5333 -27.5017 PRESSURE: 1740 19455 -11.0261 117.422 -35.6074 19247 49.3977 83.7052 76.2339 19419.2 GPRESSURE: 1740 -1724.85 -40.1931 54.9552 -98.6026 -2148.18 11.7096 7.55643 22.542 -2229.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 216.5334 691.4723 1680.0944 26.7648 -249761.8368 25301.4987 56.9041 0.0000 0.0000 -221788.5691 0.0000 -221788.5691 -221788.5691 0.0000 19373.7213 -2034.1432 601161.1795 19373.7213 -2034.1432 LINE MINIMIZER REDUCING GRADIENT FROM 27088.5 TO 27.0885 PRESSURE: 1741 19468.9 -7.54855 110.721 -32.0435 19277.1 61.5773 77.3289 88.3284 19415 GPRESSURE: 1741 -1720.24 -39.7084 53.5226 -95.4663 -2117.27 27.5033 -5.0158 38.5762 -2238.81 ENERGY: 1741 228.9734 695.8894 1680.1053 27.1697 -249816.7175 25337.1999 56.9033 0.0000 0.0000 -221790.4766 0.0000 -221790.4766 -221790.4766 0.0000 19387.0050 -2025.4415 601161.1795 19387.0050 -2025.4415 PRESSURE: 1742 19481.3 -4.77495 103.154 -29.184 19303.7 76.1871 70.0869 102.852 19408.8 GPRESSURE: 1742 -1716.04 -40.1377 51.4069 -93.1537 -2088.52 44.9187 -18.7289 55.7583 -2251.56 ENERGY: 1742 298.9312 726.3512 1682.1185 30.1830 -249854.0565 25380.9791 56.9926 0.0000 0.0000 -221678.5010 0.0000 -221678.5010 -221678.5010 0.0000 19397.9067 -2018.7059 601161.1795 19397.9067 -2018.7059 LINE MINIMIZER BRACKET: DX 0.00216083 0.00216083 DU -1.90756 111.976 DUDX -27088.5 25355.8 78305.1 PRESSURE: 1743 19462.4 -9.15707 114.066 -33.6937 19263 55.3727 80.5165 82.1661 19417.3 GPRESSURE: 1743 -1722.37 -39.8317 54.2952 -96.8827 -2131.91 19.663 1.20342 30.6466 -2233.77 ENERGY: 1743 215.7337 690.5230 1679.8519 26.6325 -249792.3896 25319.0212 56.8924 0.0000 0.0000 -221803.7348 0.0000 -221803.7348 -221803.7348 0.0000 19380.9212 -2029.3521 601161.1795 19380.9212 -2029.3521 LINE MINIMIZER BRACKET: DX 0.00111677 0.00104407 DU -15.1658 13.2582 DUDX -27088.5 -66.3403 25355.8 PRESSURE: 1744 19463.1 -8.9845 113.74 -33.518 19264.5 55.9686 80.2058 82.7583 19417.1 GPRESSURE: 1744 -1722.16 -39.8058 54.2225 -96.7293 -2130.42 20.4294 0.587456 31.4287 -2234.24 ENERGY: 1744 216.4507 690.7856 1679.8562 26.6578 -249795.0111 25320.7581 56.8926 0.0000 0.0000 -221803.6102 0.0000 -221803.6102 -221803.6102 0.0000 19381.5559 -2028.9391 601161.1795 19381.5559 -2028.9391 LINE MINIMIZER BRACKET: DX 0.00111677 0.000104407 DU -15.1658 0.124692 DUDX -27088.5 -66.3403 2468.5 PRESSURE: 1745 19462.5 -9.14257 114.028 -33.6797 19263.2 55.4314 80.4798 82.2239 19417.3 GPRESSURE: 1745 -1722.35 -39.8311 54.2825 -96.87 -2131.76 19.7386 1.13261 30.7197 -2233.81 ENERGY: 1745 215.7994 690.5466 1679.8521 26.6347 -249792.6278 25319.1926 56.8924 0.0000 0.0000 -221803.7100 0.0000 -221803.7100 -221803.7100 0.0000 19380.9889 -2029.3080 601161.1795 19380.9889 -2029.3080 LINE MINIMIZER BRACKET: DX 0.00111677 1.04407e-05 DU -15.1658 0.024812 DUDX -27088.5 -66.3403 186.983 PRESSURE: 1746 19462.5 -9.15434 114.059 -33.6914 19263 55.3832 80.5121 82.1765 19417.3 GPRESSURE: 1746 -1722.36 -39.8291 54.292 -96.881 -2131.9 19.6716 1.1933 30.6576 -2233.78 ENERGY: 1746 215.7402 690.5253 1679.8519 26.6327 -249792.4301 25319.0408 56.8924 0.0000 0.0000 -221803.7468 0.0000 -221803.7468 -221803.7468 0.0000 19380.9275 -2029.3489 601161.1795 19380.9275 -2029.3489 LINE MINIMIZER BRACKET: DX 1.04407e-06 9.3966e-06 DU -0.0119243 0.0367362 DUDX -66.3403 -41.1363 186.983 PRESSURE: 1747 19462.5 -9.15367 114.064 -33.6916 19263 55.3878 80.5167 82.18 19417.3 GPRESSURE: 1747 -1722.36 -39.8316 54.2975 -96.8833 -2131.88 19.6777 1.19553 30.6662 -2233.79 ENERGY: 1747 215.7461 690.5274 1679.8519 26.6329 -249792.4462 25319.0571 56.8924 0.0000 0.0000 -221803.7383 0.0000 -221803.7383 -221803.7383 0.0000 19380.9334 -2029.3439 601161.1795 19380.9334 -2029.3439 LINE MINIMIZER BRACKET: DX 1.04407e-06 9.3966e-07 DU -0.0119243 0.00849796 DUDX -66.3403 -41.1363 -18.4618 PRESSURE: 1748 19462.5 -9.15451 114.059 -33.6915 19263 55.3834 80.512 82.1766 19417.3 GPRESSURE: 1748 -1722.36 -39.8293 54.2921 -96.881 -2131.9 19.6718 1.19311 30.6577 -2233.78 ENERGY: 1748 215.7402 690.5253 1679.8519 26.6327 -249792.4300 25319.0408 56.8924 0.0000 0.0000 -221803.7466 0.0000 -221803.7466 -221803.7466 0.0000 19380.9273 -2029.3491 601161.1795 19380.9273 -2029.3491 LINE MINIMIZER REDUCING GRADIENT FROM 28972.2 TO 28.9722 PRESSURE: 1749 19477.4 -9.09414 112.079 -33.6422 19265.7 37.5799 78.905 64.2017 19453.9 GPRESSURE: 1749 -1718.41 -49.2339 55.5922 -101.345 -2138.24 -6.45484 -5.51049 21.0741 -2193.81 ENERGY: 1749 231.3408 702.1919 1679.8427 29.0192 -249858.3200 25359.9967 56.8911 0.0000 0.0000 -221799.0378 0.0000 -221799.0378 -221799.0378 0.0000 19398.9950 -2016.8211 601161.1795 19398.9950 -2016.8211 LINE MINIMIZER BRACKET: DX 0 0.00222992 DU 0 4.70887 DUDX -28972.2 -28972.2 33428.9 PRESSURE: 1750 19469.6 -9.12234 113.256 -33.6662 19265.2 46.9164 79.883 73.6287 19434.6 GPRESSURE: 1750 -1720.5 -44.0767 54.9998 -98.8452 -2133.99 7.59305 -1.76556 26.286 -2214.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750 214.3653 692.0246 1679.4583 27.1581 -249825.7868 25337.0023 56.8785 0.0000 0.0000 -221818.8996 0.0000 -221818.8996 -221818.8996 0.0000 19389.7717 -2023.0329 601161.1795 19389.7717 -2023.0329 LINE MINIMIZER BRACKET: DX 0.00103921 0.0011907 DU -15.153 19.8619 DUDX -28972.2 -50.7253 33428.9 PRESSURE: 1751 19470.4 -9.11815 113.157 -33.6605 19265.4 45.9553 79.804 72.6594 19436.6 GPRESSURE: 1751 -1720.27 -44.579 55.0743 -99.0812 -2134.3 6.18627 -2.11492 25.7645 -2212.43 ENERGY: 1751 215.1699 692.6352 1679.4566 27.2839 -249829.2140 25339.1994 56.8784 0.0000 0.0000 -221818.5907 0.0000 -221818.5907 -221818.5907 0.0000 19390.7699 -2022.3312 601161.1795 19390.7699 -2022.3312 LINE MINIMIZER BRACKET: DX 0.00103921 0.00011907 DU -15.153 0.308896 DUDX -28972.2 -50.7253 3281.08 PRESSURE: 1752 19469.7 -9.11419 113.245 -33.6567 19265.2 46.8118 79.8729 73.5242 19434.8 GPRESSURE: 1752 -1720.47 -44.1221 55.0047 -98.8622 -2134 7.4424 -1.80403 26.2265 -2214.37 ENERGY: 1752 214.4368 692.0816 1679.4578 27.1701 -249826.0725 25337.2262 56.8785 0.0000 0.0000 -221818.8215 0.0000 -221818.8215 -221818.8215 0.0000 19389.8879 -2022.9474 601161.1795 19389.8879 -2022.9474 LINE MINIMIZER BRACKET: DX 0.00103921 1.1907e-05 DU -15.153 0.0780994 DUDX -28972.2 -50.7253 282.505 PRESSURE: 1753 19469.6 -9.11834 113.254 -33.6601 19265.2 46.9146 79.8811 73.6272 19434.6 GPRESSURE: 1753 -1720.5 -44.0761 55.0002 -98.845 -2133.98 7.58669 -1.76892 26.2892 -2214.57 ENERGY: 1753 214.3724 692.0303 1679.4583 27.1593 -249825.8001 25337.0308 56.8785 0.0000 0.0000 -221818.8707 0.0000 -221818.8707 -221818.8707 0.0000 19389.7907 -2023.0172 601161.1795 19389.7907 -2023.0172 LINE MINIMIZER BRACKET: DX 0.00103921 1.1907e-06 DU -15.153 0.0289648 DUDX -28972.2 -50.7253 -17.324 PRESSURE: 1754 19469.6 -9.12251 113.256 -33.6667 19265.2 46.9159 79.8832 73.6286 19434.6 GPRESSURE: 1754 -1720.5 -44.0769 55.0002 -98.8457 -2133.99 7.59258 -1.76522 26.2858 -2214.61 ENERGY: 1754 214.3653 692.0246 1679.4583 27.1581 -249825.7849 25337.0023 56.8785 0.0000 0.0000 -221818.8977 0.0000 -221818.8977 -221818.8977 0.0000 19389.7724 -2023.0323 601161.1795 19389.7724 -2023.0323 LINE MINIMIZER REDUCING GRADIENT FROM 24450.5 TO 24.4505 PRESSURE: 1755 19487.8 -4.27171 121.173 -29.1689 19306.9 58.2558 87.9996 84.607 19436.1 GPRESSURE: 1755 -1705.4 -43.7644 63.5248 -97.5438 -2099.47 18.3112 4.11806 35.5975 -2233.3 ENERGY: 1755 228.5521 700.7045 1679.7450 27.8828 -249896.0347 25373.4823 56.8293 0.0000 0.0000 -221828.8389 0.0000 -221828.8389 -221828.8389 0.0000 19410.2872 -2012.7202 601161.1795 19410.2872 -2012.7202 PRESSURE: 1756 19506 -2.42811 129.402 -27.6807 19344.7 71.6502 96.4276 97.6402 19439 GPRESSURE: 1756 -1689.09 -46.8421 72.057 -99.765 -2068.31 29.7372 9.55125 45.4461 -2250.56 ENERGY: 1756 295.3850 729.7653 1681.7653 31.1797 -249945.6494 25419.2319 56.8454 0.0000 0.0000 -221731.4767 0.0000 -221731.4767 -221731.4767 0.0000 19429.8809 -2002.6514 601161.1795 19429.8809 -2002.6514 LINE MINIMIZER BRACKET: DX 0.00257068 0.00257068 DU -9.94112 97.3621 DUDX -24450.5 16831.7 59009.3 PRESSURE: 1757 19480.4 -5.88485 117.91 -30.6378 19290.5 53.3997 84.6554 79.8974 19435.4 GPRESSURE: 1757 -1711.63 -43.4847 60.0328 -97.6482 -2113.04 13.8851 1.76827 31.7345 -2225.78 ENERGY: 1757 216.4422 694.6889 1679.4259 27.3022 -249869.8974 25357.6331 56.8414 0.0000 0.0000 -221837.5637 0.0000 -221837.5637 -221837.5637 0.0000 19402.1162 -2016.8163 601161.1795 19402.1162 -2016.8163 LINE MINIMIZER BRACKET: DX 0.00152548 0.0010452 DU -18.6659 8.7248 DUDX -24450.5 -71.6179 16831.7 PRESSURE: 1758 19481.2 -5.70334 118.245 -30.4719 19292.2 53.857 84.9985 80.3392 19435.5 GPRESSURE: 1758 -1711.03 -43.4888 60.3931 -97.6149 -2111.65 14.311 2.01635 32.0999 -2226.55 ENERGY: 1758 217.2615 695.1372 1679.4451 27.3419 -249872.7034 25359.1615 56.8397 0.0000 0.0000 -221837.5165 0.0000 -221837.5165 -221837.5165 0.0000 19402.9360 -2016.4085 601161.1795 19402.9360 -2016.4085 LINE MINIMIZER BRACKET: DX 0.00152548 0.00010452 DU -18.6659 0.047131 DUDX -24450.5 -71.6179 1610.93 PRESSURE: 1759 19480.5 -5.87363 117.944 -30.6279 19290.7 53.447 84.6893 79.944 19435.4 GPRESSURE: 1759 -1711.56 -43.4944 60.0746 -97.6508 -2112.89 13.9275 1.79039 31.7731 -2225.86 ENERGY: 1759 216.5202 694.7322 1679.4277 27.3060 -249870.1750 25357.7876 56.8412 0.0000 0.0000 -221837.5600 0.0000 -221837.5600 -221837.5600 0.0000 19402.2025 -2016.7711 601161.1795 19402.2025 -2016.7711 LINE MINIMIZER BRACKET: DX 0.00152548 1.0452e-05 DU -18.6659 0.00366537 DUDX -24450.5 -71.6179 96.6146 PRESSURE: 1760 19480.4 -5.88904 117.919 -30.6434 19290.5 53.3963 84.6639 79.8947 19435.4 GPRESSURE: 1760 -1709.42 -41.207 59.3655 -96.1184 -2115.41 13.1058 -0.20481 34.316 -2226.79 TIMING: 1760 CPU: 6.11957, 0.00331312/step Wall: 6.11957, 0.00331312/step, 0.000220875 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 216.4499 694.6932 1679.4261 27.3026 -249869.9473 25357.6446 56.8414 0.0000 0.0000 -221837.5896 0.0000 -221837.5896 -221837.5896 0.0000 19402.1168 -2017.2034 601161.1795 19402.1168 -2017.2034 LINE MINIMIZER BRACKET: DX 1.0452e-06 9.4068e-06 DU -0.0258923 0.0295577 DUDX -71.6179 -54.7643 96.6146 PRESSURE: 1761 19480.4 -5.88439 117.919 -30.6376 19290.5 53.4071 84.664 79.9055 19435.4 GPRESSURE: 1761 -1709.41 -41.2056 59.3674 -96.1132 -2115.4 13.1158 -0.205481 34.3244 -2226.8 ENERGY: 1761 216.4569 694.6971 1679.4263 27.3030 -249869.9951 25357.6608 56.8414 0.0000 0.0000 -221837.6096 0.0000 -221837.6096 -221837.6096 0.0000 19402.1224 -2017.2025 601161.1795 19402.1224 -2017.2025 LINE MINIMIZER BRACKET: DX 9.4068e-07 8.46612e-06 DU -0.0200677 0.0496255 DUDX -54.7643 -39.4705 96.6146 PRESSURE: 1762 19480.4 -5.8839 117.925 -30.6363 19290.5 53.4057 84.6701 79.9049 19435.4 GPRESSURE: 1762 -1709.42 -41.2073 59.3726 -96.1135 -2115.39 13.114 -0.200219 34.3228 -2226.81 ENERGY: 1762 216.4632 694.7006 1679.4264 27.3033 -249870.0475 25357.6706 56.8414 0.0000 0.0000 -221837.6421 0.0000 -221837.6421 -221837.6421 0.0000 19402.1212 -2017.2056 601161.1795 19402.1212 -2017.2056 LINE MINIMIZER BRACKET: DX 8.46612e-07 7.61951e-06 DU -0.0324544 0.0820799 DUDX -39.4705 -26.0147 96.6146 PRESSURE: 1763 19480.5 -5.88366 117.923 -30.6386 19290.5 53.41 84.6682 79.9093 19435.4 GPRESSURE: 1763 -1709.4 -41.2089 59.3723 -96.1176 -2115.37 13.1176 -0.201114 34.3281 -2226.82 ENERGY: 1763 216.4689 694.7037 1679.4265 27.3035 -249870.0416 25357.6870 56.8413 0.0000 0.0000 -221837.6105 0.0000 -221837.6105 -221837.6105 0.0000 19402.1341 -2017.1969 601161.1795 19402.1341 -2017.1969 LINE MINIMIZER BRACKET: DX 8.46612e-07 7.61951e-07 DU -0.0324544 0.0315404 DUDX -39.4705 -26.0147 -13.7156 PRESSURE: 1764 19480.4 -5.88376 117.925 -30.6363 19290.5 53.4056 84.6701 79.905 19435.4 GPRESSURE: 1764 -1709.42 -41.2071 59.3726 -96.1135 -2115.39 13.1139 -0.200248 34.323 -2226.81 ENERGY: 1764 216.4632 694.7006 1679.4264 27.3033 -249870.0477 25357.6706 56.8414 0.0000 0.0000 -221837.6422 0.0000 -221837.6422 -221837.6422 0.0000 19402.1214 -2017.2054 601161.1795 19402.1214 -2017.2054 LINE MINIMIZER REDUCING GRADIENT FROM 40045.5 TO 40.0455 PRESSURE: 1765 19512 -10.9351 112.71 -36.1174 19294.3 44.4554 79.465 70.4397 19457.5 GPRESSURE: 1765 -1675.26 -48.8518 48.2436 -105.068 -2124.67 -6.75129 -3.07124 30.458 -2205.29 ENERGY: 1765 224.2838 697.3272 1679.5366 26.8504 -249933.1946 25393.6451 56.7640 0.0000 0.0000 -221854.7876 0.0000 -221854.7876 -221854.7876 0.0000 19421.2692 -2001.7400 601161.1795 19421.2692 -2001.7400 PRESSURE: 1766 19545.1 -17.5448 107.208 -43.1539 19294.6 37.686 73.974 63.1522 19481.1 GPRESSURE: 1766 -1638.53 -57.9799 36.5026 -115.49 -2135.43 -25.7024 -6.87301 27.3582 -2183.1 ENERGY: 1766 283.5000 717.1606 1680.8708 28.1648 -249975.4001 25439.1988 56.7449 0.0000 0.0000 -221769.7601 0.0000 -221769.7601 -221769.7601 0.0000 19440.2766 -1985.6900 601161.1795 19440.2766 -1985.6900 LINE MINIMIZER BRACKET: DX 0.00168852 0.00168852 DU -17.1453 85.0275 DUDX -40045.5 19935.1 81010.8 PRESSURE: 1767 19501.4 -9.09946 114.461 -34.1389 19293.5 47.1811 81.2143 73.3333 19450.1 GPRESSURE: 1767 -1686.79 -46.1456 51.9989 -101.931 -2121.34 -0.228028 -2.033 31.6433 -2212.45 ENERGY: 1767 215.9691 694.5549 1679.3632 26.8017 -249914.5628 25380.7613 56.7831 0.0000 0.0000 -221860.3294 0.0000 -221860.3294 -221860.3294 0.0000 19414.9993 -2006.8598 601161.1795 19414.9993 -2006.8598 LINE MINIMIZER BRACKET: DX 0.00112917 0.000559354 DU -22.6871 5.5418 DUDX -40045.5 -89.9405 19935.1 PRESSURE: 1768 19502.5 -9.269 114.296 -34.3239 19293.6 46.8849 81.048 73.0208 19450.8 GPRESSURE: 1768 -1685.65 -46.4007 51.6352 -102.231 -2121.64 -0.896686 -2.12632 31.5088 -2211.75 ENERGY: 1768 216.5454 694.7458 1679.3744 26.7978 -249916.5038 25382.0110 56.7809 0.0000 0.0000 -221860.2485 0.0000 -221860.2485 -221860.2485 0.0000 19415.6321 -2006.3452 601161.1795 19415.6321 -2006.3452 LINE MINIMIZER BRACKET: DX 0.00112917 5.59354e-05 DU -22.6871 0.0808629 DUDX -40045.5 -89.9405 1903.41 PRESSURE: 1769 19501.5 -9.11413 114.45 -34.1556 19293.5 47.1408 81.2019 73.2922 19450.1 GPRESSURE: 1769 -1686.69 -46.1697 51.9681 -101.96 -2121.36 -0.305246 -2.03548 31.6205 -2212.38 ENERGY: 1769 216.0242 694.5732 1679.3643 26.8012 -249914.7617 25380.8887 56.7829 0.0000 0.0000 -221860.3272 0.0000 -221860.3272 -221860.3272 0.0000 19415.0635 -2006.8077 601161.1795 19415.0635 -2006.8077 LINE MINIMIZER BRACKET: DX 0.00112917 5.59354e-06 DU -22.6871 0.00214515 DUDX -40045.5 -89.9405 109.466 PRESSURE: 1770 19501.5 -9.10198 114.458 -34.1401 19293.5 47.1721 81.2114 73.3242 19450.1 GPRESSURE: 1770 -1686.77 -46.1474 51.992 -101.933 -2121.34 -0.239581 -2.033 31.6349 -2212.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 215.9746 694.5567 1679.3633 26.8017 -249914.5504 25380.7764 56.7831 0.0000 0.0000 -221860.2946 0.0000 -221860.2946 -221860.2946 0.0000 19415.0131 -2006.8475 601161.1795 19415.0131 -2006.8475 LINE MINIMIZER BRACKET: DX 0.00112917 5.59354e-07 DU -22.6871 0.0347714 DUDX -40045.5 -89.9405 -70.0534 PRESSURE: 1771 19501.4 -9.09922 114.461 -34.139 19293.5 47.1812 81.2142 73.3333 19450.1 GPRESSURE: 1771 -1686.79 -46.1454 51.9991 -101.931 -2121.34 -0.227975 -2.03316 31.6432 -2212.45 ENERGY: 1771 215.9691 694.5549 1679.3632 26.8017 -249914.5640 25380.7613 56.7831 0.0000 0.0000 -221860.3306 0.0000 -221860.3306 -221860.3306 0.0000 19414.9993 -2006.8599 601161.1795 19414.9993 -2006.8599 LINE MINIMIZER REDUCING GRADIENT FROM 40674.7 TO 40.6747 PRESSURE: 1772 19520.2 4.6125 111.887 -20.8381 19330.4 56.1792 78.6194 81.5757 19465 GPRESSURE: 1772 -1672.95 -34.4255 44.2092 -84.3463 -2084.83 15.9327 -7.1978 37.731 -2204.94 ENERGY: 1772 224.8436 695.9607 1678.8370 26.5728 -249971.9453 25419.6018 56.6959 0.0000 0.0000 -221869.4335 0.0000 -221869.4335 -221869.4335 0.0000 19438.5271 -1987.5715 601161.1795 19438.5271 -1987.5715 PRESSURE: 1773 19539.2 18.2299 108.56 -7.62918 19363.7 69.1358 75.2735 93.7692 19479.3 GPRESSURE: 1773 -1657.85 -23.4125 35.3783 -67.6425 -2050.24 34.0558 -13.7723 45.5154 -2198.75 ENERGY: 1773 293.9435 718.8980 1680.0822 28.8035 -250008.4019 25468.2794 56.6819 0.0000 0.0000 -221761.7134 0.0000 -221761.7134 -221761.7134 0.0000 19460.7583 -1968.9456 601161.1795 19460.7583 -1968.9456 LINE MINIMIZER BRACKET: DX 0.00164681 0.00164681 DU -9.10284 107.72 DUDX -40674.7 29738.5 101051 PRESSURE: 1774 19512.3 -1.15953 113.057 -26.4351 19315.3 51.8865 79.7978 77.6013 19458.8 GPRESSURE: 1774 -1678.89 -39.2809 47.6203 -91.6662 -2099.96 8.84602 -4.8448 34.924 -2207.86 ENERGY: 1774 213.6985 692.7720 1678.8414 26.3573 -249950.3190 25402.1396 56.7238 0.0000 0.0000 -221879.7865 0.0000 -221879.7865 -221879.7865 0.0000 19428.8049 -1995.5662 601161.1795 19428.8049 -1995.5662 LINE MINIMIZER BRACKET: DX 0.000952466 0.000694347 DU -19.4558 10.353 DUDX -40674.7 -85.692 29738.5 PRESSURE: 1775 19513 -0.582075 112.955 -25.8761 19316.8 52.2784 79.6951 77.9618 19459.4 GPRESSURE: 1775 -1678.3 -38.7923 47.2974 -90.9263 -2098.44 9.53516 -5.05719 35.1827 -2207.57 ENERGY: 1775 214.3283 692.9186 1678.8267 26.3586 -249952.6882 25403.8118 56.7204 0.0000 0.0000 -221879.7240 0.0000 -221879.7240 -221879.7240 0.0000 19429.7790 -1994.7690 601161.1795 19429.7790 -1994.7690 LINE MINIMIZER BRACKET: DX 0.000952466 6.94347e-05 DU -19.4558 0.0624914 DUDX -40674.7 -85.692 2886.54 PRESSURE: 1776 19512.4 -1.10144 113.043 -26.3798 19315.5 51.9174 79.7851 77.629 19458.9 GPRESSURE: 1776 -1678.81 -39.2329 47.5841 -91.5897 -2099.8 8.90569 -4.87109 34.9401 -2207.82 ENERGY: 1776 213.7566 692.7849 1678.8398 26.3572 -249950.5151 25402.3106 56.7234 0.0000 0.0000 -221879.7425 0.0000 -221879.7425 -221879.7425 0.0000 19428.9103 -1995.4781 601161.1795 19428.9103 -1995.4781 LINE MINIMIZER BRACKET: DX 0.000952466 6.94347e-06 DU -19.4558 0.043953 DUDX -40674.7 -85.692 211.74 PRESSURE: 1777 19512.3 -1.15436 113.056 -26.4317 19315.3 51.8869 79.7966 77.6007 19458.8 GPRESSURE: 1777 -1678.88 -39.2768 47.6147 -91.6594 -2099.95 8.85188 -4.84581 34.922 -2207.86 ENERGY: 1777 213.7043 692.7732 1678.8413 26.3572 -249950.3720 25402.1552 56.7238 0.0000 0.0000 -221879.8171 0.0000 -221879.8171 -221879.8171 0.0000 19428.8079 -1995.5656 601161.1795 19428.8079 -1995.5656 LINE MINIMIZER BRACKET: DX 6.94347e-07 6.24913e-06 DU -0.030605 0.074558 DUDX -85.692 -55.7274 211.74 PRESSURE: 1778 19512.3 -1.14873 113.061 -26.4259 19315.3 51.8888 79.8008 77.6021 19458.8 GPRESSURE: 1778 -1678.87 -39.2708 47.6184 -91.6507 -2099.94 8.85558 -4.84108 34.9223 -2207.85 ENERGY: 1778 213.7094 692.7744 1678.8411 26.3572 -249950.3674 25402.1674 56.7237 0.0000 0.0000 -221879.7941 0.0000 -221879.7941 -221879.7941 0.0000 19428.8207 -1995.5534 601161.1795 19428.8207 -1995.5534 LINE MINIMIZER BRACKET: DX 6.94347e-07 6.24913e-07 DU -0.030605 0.0229975 DUDX -85.692 -55.7274 -29.1169 PRESSURE: 1779 19512.3 -1.15419 113.056 -26.4316 19315.3 51.8868 79.7966 77.6005 19458.8 GPRESSURE: 1779 -1678.88 -39.2766 47.6151 -91.6594 -2099.95 8.8518 -4.84577 34.9218 -2207.86 ENERGY: 1779 213.7043 692.7732 1678.8413 26.3572 -249950.3720 25402.1552 56.7238 0.0000 0.0000 -221879.8171 0.0000 -221879.8171 -221879.8171 0.0000 19428.8081 -1995.5653 601161.1795 19428.8081 -1995.5653 LINE MINIMIZER REDUCING GRADIENT FROM 27136.8 TO 27.1368 PRESSURE: 1780 19507.8 -5.08769 114.899 -30.8051 19313.3 45.0999 81.5749 69.5289 19494 GPRESSURE: 1780 -1692.98 -44.6693 46.7471 -99.9757 -2111.31 -7.21957 -3.79034 18.6797 -2175.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 230.3507 698.4675 1679.5104 28.0947 -250012.6236 25438.2296 56.6441 0.0000 0.0000 -221881.3268 0.0000 -221881.3268 -221881.3268 0.0000 19438.3472 -1993.2632 601161.1795 19438.3472 -1993.2632 PRESSURE: 1781 19503.2 -9.04047 116.579 -35.1958 19305.6 41.2371 83.1868 64.3806 19527.4 GPRESSURE: 1781 -1709.71 -48.5505 45.7207 -107.004 -2123.55 -16.9264 -3.65746 10.8113 -2148.99 ENERGY: 1781 311.2460 732.8793 1683.2428 33.8490 -250054.0621 25483.9703 56.6612 0.0000 0.0000 -221752.2134 0.0000 -221752.2134 -221752.2134 0.0000 19445.4000 -1994.0806 601161.1795 19445.4000 -1994.0806 LINE MINIMIZER BRACKET: DX 0.00243704 0.00243704 DU -1.50971 129.113 DUDX -27136.8 26007.9 79984.6 PRESSURE: 1782 19510.1 -3.18272 114.006 -28.6853 19315.1 48.0516 80.7109 73.1084 19477.1 GPRESSURE: 1782 -1684.43 -42.8716 47.1439 -96.6797 -2106.69 -1.3692 -4.15415 23.5262 -2189.69 ENERGY: 1782 214.2132 692.0736 1678.7901 26.7511 -249984.7150 25419.5118 56.6709 0.0000 0.0000 -221896.7043 0.0000 -221896.7043 -221896.7043 0.0000 19434.0678 -1993.6033 601161.1795 19434.0678 -1993.6033 LINE MINIMIZER BRACKET: DX 0.00124687 0.00119017 DU -16.8872 15.3775 DUDX -27136.8 -68.5723 26007.9 PRESSURE: 1783 19509.8 -3.35984 114.087 -28.8831 19314.9 47.7261 80.79 72.7183 19478.8 GPRESSURE: 1783 -1685.29 -43.0371 47.0956 -96.988 -2107.11 -1.98574 -4.12257 23.0118 -2188.24 ENERGY: 1783 215.1379 692.4021 1678.8285 26.8426 -249987.7396 25421.2858 56.6672 0.0000 0.0000 -221896.5755 0.0000 -221896.5755 -221896.5755 0.0000 19434.5213 -1993.5449 601161.1795 19434.5213 -1993.5449 LINE MINIMIZER BRACKET: DX 0.00124687 0.000119017 DU -16.8872 0.12875 DUDX -27136.8 -68.5723 2528.17 PRESSURE: 1784 19510 -3.18911 114.02 -28.6929 19315 48.0174 80.7287 73.0676 19477.3 GPRESSURE: 1784 -1684.51 -42.8809 47.1447 -96.6993 -2106.73 -1.43141 -4.14056 23.474 -2189.54 ENERGY: 1784 214.2988 692.1033 1678.7936 26.7598 -249985.0116 25419.6914 56.6705 0.0000 0.0000 -221896.6941 0.0000 -221896.6941 -221896.6941 0.0000 19434.1170 -1993.5951 601161.1795 19434.1170 -1993.5951 LINE MINIMIZER BRACKET: DX 0.00124687 1.19017e-05 DU -16.8872 0.0101427 DUDX -27136.8 -68.5723 191.132 PRESSURE: 1785 19510 -3.18235 114.003 -28.6858 19315 48.0464 80.7084 73.1027 19477.1 GPRESSURE: 1785 -1684.44 -42.8731 47.1389 -96.6812 -2106.71 -1.37567 -4.15735 23.5208 -2189.68 ENERGY: 1785 214.2217 692.0765 1678.7904 26.7520 -249984.7798 25419.5292 56.6709 0.0000 0.0000 -221896.7390 0.0000 -221896.7390 -221896.7390 0.0000 19434.0657 -1993.6105 601161.1795 19434.0657 -1993.6105 LINE MINIMIZER BRACKET: DX 1.19017e-06 1.07115e-05 DU -0.0347332 0.0448759 DUDX -68.5723 -42.4582 191.132 PRESSURE: 1786 19510 -3.17927 114.007 -28.6833 19315 48.0457 80.7134 73.1022 19477.1 GPRESSURE: 1786 -1684.46 -42.8677 47.1424 -96.6801 -2106.72 -1.38065 -4.15295 23.5164 -2189.66 ENERGY: 1786 214.2294 692.0792 1678.7907 26.7528 -249984.8158 25419.5450 56.6708 0.0000 0.0000 -221896.7479 0.0000 -221896.7479 -221896.7479 0.0000 19434.0671 -1993.6118 601161.1795 19434.0671 -1993.6118 LINE MINIMIZER BRACKET: DX 1.07115e-06 9.64038e-06 DU -0.00892009 0.053796 DUDX -42.4582 -19.1747 191.132 LINE MINIMIZER REDUCING GRADIENT FROM 29171 TO 29.171 PRESSURE: 1787 19544.7 -5.82587 113.018 -31.6466 19353.1 52.0216 79.8557 75.7868 19486.7 GPRESSURE: 1787 -1651.57 -40.6266 44.6223 -100.788 -2065.47 5.87382 -5.98714 20.9072 -2190.73 ENERGY: 1787 231.7517 696.0942 1679.3436 27.4094 -250043.3505 25450.9779 56.6143 0.0000 0.0000 -221901.1594 0.0000 -221901.1594 -221901.1594 0.0000 19461.5172 -1969.2558 601161.1795 19461.5172 -1969.2558 PRESSURE: 1788 19579.3 -11.9013 113.281 -38.0453 19386.1 58.9456 80.2519 81.415 19495.6 GPRESSURE: 1788 -1617.59 -41.538 42.5244 -108.1 -2028.7 15.2898 -7.87515 20.1622 -2192.78 ENERGY: 1788 309.7558 726.1159 1681.7007 30.3530 -250081.8900 25491.5103 56.6352 0.0000 0.0000 -221785.8192 0.0000 -221785.8192 -221785.8192 0.0000 19486.9868 -1946.3566 601161.1795 19486.9868 -1946.3566 LINE MINIMIZER BRACKET: DX 0.00217847 0.00217847 DU -4.41143 115.34 DUDX -29171 25323.2 80782 PRESSURE: 1789 19528.7 -4.15891 113.305 -29.832 19336.2 49.8004 80.0835 74.1619 19482.4 GPRESSURE: 1789 -1666.84 -41.2901 45.7095 -98.4823 -2083.95 2.21442 -5.14123 21.8856 -2190.05 ENERGY: 1789 216.1306 690.9697 1678.8679 26.8352 -250018.6403 25435.3886 56.6308 0.0000 0.0000 -221913.8174 0.0000 -221913.8174 -221913.8174 0.0000 19449.1241 -1980.2785 601161.1795 19449.1241 -1980.2785 LINE MINIMIZER BRACKET: DX 0.00116989 0.00100858 DU -17.0694 12.658 DUDX -29171 -47.8073 25323.2 PRESSURE: 1790 19530.3 -4.29227 113.265 -29.9822 19337.9 49.99 80.0491 74.2905 19482.9 GPRESSURE: 1790 -1665.33 -41.1962 45.5953 -98.6822 -2082.06 2.55499 -5.22362 21.7628 -2190.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 217.1091 691.2281 1678.8983 26.8712 -250021.3306 25436.8580 56.6284 0.0000 0.0000 -221913.7376 0.0000 -221913.7376 -221913.7376 0.0000 19450.3750 -1979.1686 601161.1795 19450.3750 -1979.1686 LINE MINIMIZER BRACKET: DX 0.00116989 0.000100858 DU -17.0694 0.0797969 DUDX -29171 -47.8073 2477.59 PRESSURE: 1791 19528.9 -4.17326 113.304 -29.8483 19336.4 49.82 80.0803 74.1753 19482.5 GPRESSURE: 1791 -1666.7 -41.2802 45.7017 -98.5024 -2083.78 2.25196 -5.14778 21.873 -2190.07 ENERGY: 1791 216.2226 690.9930 1678.8708 26.8386 -250018.9724 25435.5295 56.6306 0.0000 0.0000 -221913.8873 0.0000 -221913.8873 -221913.8873 0.0000 19449.2333 -1980.1844 601161.1795 19449.2333 -1980.1844 LINE MINIMIZER BRACKET: DX 1.00858e-05 9.07723e-05 DU -0.0699536 0.149751 DUDX -47.8073 204.816 2477.59 PRESSURE: 1792 19528.9 -4.17383 113.311 -29.8495 19336.4 49.8165 80.0881 74.1736 19482.5 GPRESSURE: 1792 -1666.72 -41.2838 45.7115 -98.5028 -2083.78 2.24628 -5.1409 21.8736 -2190.06 ENERGY: 1792 216.2133 690.9907 1678.8705 26.8383 -250018.9141 25435.5197 56.6306 0.0000 0.0000 -221913.8510 0.0000 -221913.8510 -221913.8510 0.0000 19449.2298 -1980.1860 601161.1795 19449.2298 -1980.1860 LINE MINIMIZER BRACKET: DX 1.00858e-06 9.07723e-05 DU -0.0363065 0.149751 DUDX 179.474 204.816 2477.59 PRESSURE: 1793 19528.9 -4.17334 113.304 -29.8483 19336.4 49.8201 80.0803 74.1754 19482.5 GPRESSURE: 1793 -1666.7 -41.2802 45.7019 -98.5025 -2083.78 2.25212 -5.1478 21.873 -2190.07 ENERGY: 1793 216.2226 690.9930 1678.8708 26.8386 -250018.9724 25435.5295 56.6306 0.0000 0.0000 -221913.8873 0.0000 -221913.8873 -221913.8873 0.0000 19449.2335 -1980.1842 601161.1795 19449.2335 -1980.1842 LINE MINIMIZER REDUCING GRADIENT FROM 31828.6 TO 31.8286 PRESSURE: 1794 19535.2 -9.53483 120.223 -35.2652 19317.1 51.5945 87.0871 75.0442 19509.7 GPRESSURE: 1794 -1665.81 -43.7596 49.3316 -104.775 -2104.08 5.11581 8.38286 27.4993 -2154.1 ENERGY: 1794 224.8684 696.3659 1679.4246 27.5467 -250075.0895 25466.8275 56.5968 0.0000 0.0000 -221923.4597 0.0000 -221923.4597 -221923.4597 0.0000 19453.9935 -1974.6610 601161.1795 19453.9935 -1974.6610 PRESSURE: 1795 19541.9 -15.8944 126.241 -41.6796 19294 55.3622 93.1902 77.9094 19536.9 GPRESSURE: 1795 -1663.66 -48.08 52.0447 -112.69 -2126.79 8.75607 20.5932 33.6803 -2118.45 ENERGY: 1795 283.8614 720.7052 1681.8864 31.1097 -250112.6478 25506.6230 56.6259 0.0000 0.0000 -221831.8363 0.0000 -221831.8363 -221831.8363 0.0000 19457.6062 -1969.6308 601161.1795 19457.6062 -1969.6308 LINE MINIMIZER BRACKET: DX 0.00187689 0.00187689 DU -9.57237 91.6234 DUDX -31828.6 21741.4 76208.6 PRESSURE: 1796 19532.6 -7.25156 117.527 -32.9593 19325.4 50.628 84.356 74.4457 19498.7 GPRESSURE: 1796 -1666.28 -42.5439 47.951 -102.032 -2095.48 3.87626 3.04995 25.1592 -2168.62 ENERGY: 1796 215.3090 691.9138 1678.9562 26.8934 -250054.6015 25453.2046 56.6029 0.0000 0.0000 -221931.7216 0.0000 -221931.7216 -221931.7216 0.0000 19452.2384 -1976.7942 601161.1795 19452.2384 -1976.7942 LINE MINIMIZER BRACKET: DX 0.00111676 0.000760133 DU -17.8344 8.26199 DUDX -31828.6 -90.6704 21741.4 PRESSURE: 1797 19532.9 -7.47372 117.8 -33.1856 19324.6 50.7058 84.6314 74.4867 19499.8 GPRESSURE: 1797 -1666.24 -42.6541 48.09 -102.293 -2096.32 3.99162 3.58793 25.3893 -2167.16 ENERGY: 1797 215.8928 692.2180 1678.9884 26.9366 -250056.7883 25454.5082 56.6018 0.0000 0.0000 -221931.6425 0.0000 -221931.6425 -221931.6425 0.0000 19452.4244 -1976.5752 601161.1795 19452.4244 -1976.5752 LINE MINIMIZER BRACKET: DX 0.00111676 7.60133e-05 DU -17.8344 0.0791676 DUDX -31828.6 -90.6704 2083.47 PRESSURE: 1798 19532.7 -7.26824 117.56 -32.9774 19325.3 50.6344 84.3894 74.4469 19498.8 GPRESSURE: 1798 -1666.28 -42.5515 47.9704 -102.056 -2095.56 3.88444 3.11037 25.1843 -2168.46 ENERGY: 1798 215.3636 691.9428 1678.9593 26.8975 -250054.7866 25453.3499 56.6028 0.0000 0.0000 -221931.6707 0.0000 -221931.6707 -221931.6707 0.0000 19452.2693 -1976.7622 601161.1795 19452.2693 -1976.7622 LINE MINIMIZER BRACKET: DX 0.00111676 7.60133e-06 DU -17.8344 0.0509652 DUDX -31828.6 -90.6704 126.712 PRESSURE: 1799 19532.6 -7.25487 117.528 -32.9635 19325.4 50.6283 84.3571 74.4459 19498.7 GPRESSURE: 1799 -1666.28 -42.5483 47.9502 -102.037 -2095.5 3.87558 3.05522 25.164 -2168.6 ENERGY: 1799 215.3144 691.9167 1678.9565 26.8938 -250054.6234 25453.2217 56.6029 0.0000 0.0000 -221931.7175 0.0000 -221931.7175 -221931.7175 0.0000 19452.2409 -1976.7921 601161.1795 19452.2409 -1976.7921 LINE MINIMIZER BRACKET: DX 0.00111676 7.60133e-07 DU -17.8344 0.00418046 DUDX -31828.6 -90.6704 -69.0161 PRESSURE: 1800 19532.6 -7.25154 117.527 -32.9593 19325.4 50.6283 84.3562 74.4461 19498.7 GPRESSURE: 1800 -1665.78 -41.2301 47.5613 -98.4898 -2094.14 0.47424 2.91264 22.8645 -2169.87 TIMING: 1800 CPU: 6.25262, 0.00332629/step Wall: 6.25262, 0.00332629/step, 0.000184794 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800 215.3090 691.9138 1678.9562 26.8934 -250054.5981 25453.2047 56.6029 0.0000 0.0000 -221931.7181 0.0000 -221931.7181 -221931.7181 0.0000 19452.2385 -1976.5965 601161.1795 19452.2385 -1976.5965 LINE MINIMIZER REDUCING GRADIENT FROM 29646.3 TO 29.6463 PRESSURE: 1801 19536.1 0.226538 115.662 -25.3154 19356.3 48.938 82.2382 72.1189 19494.3 GPRESSURE: 1801 -1669.74 -34.0402 40.315 -87.818 -2062.58 0.920799 -1.80373 16.5278 -2180.68 ENERGY: 1801 223.5411 697.0844 1679.4934 27.3951 -250109.6337 25483.1492 56.5525 0.0000 0.0000 -221942.4181 0.0000 -221942.4181 -221942.4181 0.0000 19462.2295 -1971.0013 601161.1795 19462.2295 -1971.0013 PRESSURE: 1802 19541 7.6771 112.98 -17.7025 19383.1 50.1959 79.3024 72.7376 19489.2 GPRESSURE: 1802 -1671.68 -27.2417 32.1513 -77.3681 -2034.22 3.32462 -7.59079 12.0988 -2192.2 ENERGY: 1802 279.1428 719.6805 1681.4173 30.3030 -250147.5549 25520.8226 56.5675 0.0000 0.0000 -221859.6213 0.0000 -221859.6213 -221859.6213 0.0000 19471.0919 -1966.0321 601161.1795 19471.0919 -1966.0321 LINE MINIMIZER BRACKET: DX 0.00192242 0.00192242 DU -10.7 82.7968 DUDX -29646.3 18619.5 67684.1 PRESSURE: 1803 19534.7 -2.65679 116.472 -28.2644 19344.9 49.24 83.1438 72.6646 19496.1 GPRESSURE: 1803 -1668.41 -36.7772 43.2088 -91.9156 -2074.33 0.505134 0.13891 18.7511 -2176.38 ENERGY: 1803 214.7763 693.0070 1679.1209 26.9353 -250090.4613 25470.7728 56.5641 0.0000 0.0000 -221949.2849 0.0000 -221949.2849 -221949.2849 0.0000 19458.5514 -1973.0417 601161.1795 19458.5514 -1973.0417 LINE MINIMIZER BRACKET: DX 0.00118242 0.000740001 DU -17.5668 6.86678 DUDX -29646.3 -60.2129 18619.5 PRESSURE: 1804 19534.8 -2.36626 116.39 -27.968 19346 49.1918 83.053 72.5927 19495.9 GPRESSURE: 1804 -1668.58 -36.4962 42.919 -91.5023 -2073.13 0.535803 -0.05075 18.5195 -2176.81 ENERGY: 1804 215.3370 693.2975 1679.1488 26.9658 -250092.5006 25471.9594 56.5625 0.0000 0.0000 -221949.2296 0.0000 -221949.2296 -221949.2296 0.0000 19458.9195 -1972.8409 601161.1795 19458.9195 -1972.8409 LINE MINIMIZER BRACKET: DX 0.00118242 7.40001e-05 DU -17.5668 0.0553489 DUDX -29646.3 -60.2129 1801.48 PRESSURE: 1805 19534.7 -2.62227 116.462 -28.2282 19345 49.2318 83.1346 72.6544 19496.1 GPRESSURE: 1805 -1668.43 -36.7449 43.1777 -91.8654 -2074.2 0.505037 0.120293 18.7283 -2176.43 ENERGY: 1805 214.8292 693.0349 1679.1236 26.9382 -250090.6362 25470.8851 56.5640 0.0000 0.0000 -221949.2612 0.0000 -221949.2612 -221949.2612 0.0000 19458.5900 -1973.0199 601161.1795 19458.5900 -1973.0199 LINE MINIMIZER BRACKET: DX 0.00118242 7.40001e-06 DU -17.5668 0.0236846 DUDX -29646.3 -60.2129 125.652 PRESSURE: 1806 19534.7 -2.65566 116.472 -28.2641 19344.9 49.2374 83.145 72.6613 19496.1 GPRESSURE: 1806 -1668.42 -36.7745 43.2059 -91.9153 -2074.32 0.502361 0.139705 18.7464 -2176.38 ENERGY: 1806 214.7816 693.0098 1679.1211 26.9356 -250090.4759 25470.7832 56.5641 0.0000 0.0000 -221949.2805 0.0000 -221949.2805 -221949.2805 0.0000 19458.5550 -1973.0394 601161.1795 19458.5550 -1973.0394 LINE MINIMIZER BRACKET: DX 0.00118242 7.40001e-07 DU -17.5668 0.00438263 DUDX -29646.3 -60.2129 -41.6282 PRESSURE: 1807 19534.7 -2.65678 116.472 -28.2644 19344.9 49.2399 83.1439 72.6645 19496.1 GPRESSURE: 1807 -1668.41 -36.7772 43.2089 -91.9156 -2074.33 0.505032 0.138967 18.751 -2176.38 ENERGY: 1807 214.7763 693.0070 1679.1209 26.9353 -250090.4618 25470.7728 56.5641 0.0000 0.0000 -221949.2854 0.0000 -221949.2854 -221949.2854 0.0000 19458.5515 -1973.0416 601161.1795 19458.5515 -1973.0416 LINE MINIMIZER REDUCING GRADIENT FROM 32651.7 TO 32.6517 PRESSURE: 1808 19559.5 -7.4601 122.203 -32.9658 19358.1 49.8012 88.7181 72.5648 19527.2 GPRESSURE: 1808 -1647.65 -42.0344 50.1005 -97.9303 -2071.78 -2.4187 1.83311 18.4154 -2154.49 ENERGY: 1808 219.4726 695.3053 1678.9518 27.0795 -250141.3339 25495.9434 56.4881 0.0000 0.0000 -221968.0932 0.0000 -221968.0932 -221968.0932 0.0000 19481.6021 -1957.9730 601161.1795 19481.6021 -1957.9730 PRESSURE: 1809 19586 -12.846 128.398 -38.2509 19371.8 52.1575 94.7568 74.2602 19556.7 GPRESSURE: 1809 -1624.11 -48.048 57.1836 -104.43 -2067.45 -4.58104 3.39271 18.7189 -2134.25 ENERGY: 1809 256.5742 710.5770 1680.1446 29.2234 -250176.3619 25528.1766 56.4562 0.0000 0.0000 -221915.2099 0.0000 -221915.2099 -221915.2099 0.0000 19504.8586 -1941.9356 601161.1795 19504.8586 -1941.9356 LINE MINIMIZER BRACKET: DX 0.0016598 0.0016598 DU -18.8078 52.8833 DUDX -32651.7 10110.9 53677.7 PRESSURE: 1810 19553.5 -6.29039 120.813 -31.8206 19354.9 49.5115 87.3661 72.431 19520 GPRESSURE: 1810 -1652.75 -40.7364 48.454 -96.4812 -2072.52 -1.7927 1.45339 18.4432 -2159.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 215.4562 693.5806 1678.8706 26.8708 -250130.7676 25489.4029 56.5021 0.0000 0.0000 -221970.0844 0.0000 -221970.0844 -221970.0844 0.0000 19476.1638 -1961.5945 601161.1795 19476.1638 -1961.5945 LINE MINIMIZER BRACKET: DX 0.00126847 0.00039133 DU -20.799 1.99118 DUDX -32651.7 -52.8859 10110.9 PRESSURE: 1811 19554.1 -6.40275 120.946 -31.9291 19355.2 49.5451 87.4951 72.4494 19520.8 GPRESSURE: 1811 -1652.26 -40.8614 48.6127 -96.6196 -2072.45 -1.84545 1.48692 18.4521 -2159 ENERGY: 1811 215.7768 693.7200 1678.8753 26.8866 -250131.8518 25490.0391 56.5006 0.0000 0.0000 -221970.0535 0.0000 -221970.0535 -221970.0535 0.0000 19476.7060 -1961.2364 601161.1795 19476.7060 -1961.2364 LINE MINIMIZER BRACKET: DX 0.00126847 3.9133e-05 DU -20.799 0.0309107 DUDX -32651.7 -52.8859 960.595 PRESSURE: 1812 19553.6 -6.29105 120.825 -31.8218 19355 49.5245 87.3768 72.442 19520.1 GPRESSURE: 1812 -1652.71 -40.7419 48.4648 -96.4818 -2072.5 -1.79077 1.45637 18.4579 -2159.45 ENERGY: 1812 215.4875 693.5942 1678.8710 26.8723 -250130.8557 25489.4719 56.5019 0.0000 0.0000 -221970.0568 0.0000 -221970.0568 -221970.0568 0.0000 19476.2259 -1961.5526 601161.1795 19476.2259 -1961.5526 LINE MINIMIZER BRACKET: DX 0.00126847 3.9133e-06 DU -20.799 0.0275599 DUDX -32651.7 -52.8859 48.7079 PRESSURE: 1813 19553.5 -6.28707 120.813 -31.8177 19354.9 49.5115 87.3654 72.4307 19520 GPRESSURE: 1813 -1652.75 -40.7332 48.4528 -96.4787 -2072.52 -1.79254 1.45191 18.4421 -2159.5 ENERGY: 1813 215.4594 693.5819 1678.8706 26.8709 -250130.7812 25489.4112 56.5020 0.0000 0.0000 -221970.0851 0.0000 -221970.0851 -221970.0851 0.0000 19476.1706 -1961.5906 601161.1795 19476.1706 -1961.5906 LINE MINIMIZER BRACKET: DX 3.9133e-07 3.52197e-06 DU -0.00072926 0.0282891 DUDX -52.8859 -42.4899 48.7079 PRESSURE: 1814 19553.5 -6.29022 120.81 -31.8196 19354.9 49.5143 87.363 72.4342 19520.1 GPRESSURE: 1814 -1652.75 -40.7362 48.4497 -96.4786 -2072.53 -1.79248 1.44733 18.4464 -2159.5 ENERGY: 1814 215.4622 693.5832 1678.8706 26.8711 -250130.7895 25489.4134 56.5020 0.0000 0.0000 -221970.0870 0.0000 -221970.0870 -221970.0870 0.0000 19476.1726 -1961.5901 601161.1795 19476.1726 -1961.5901 LINE MINIMIZER BRACKET: DX 3.52197e-07 3.16977e-06 DU -0.001899 0.0301881 DUDX -42.4899 -33.2116 48.7079 PRESSURE: 1815 19553.5 -6.2889 120.812 -31.8196 19354.9 49.5167 87.3652 72.4368 19520.1 GPRESSURE: 1815 -1652.75 -40.7368 48.4519 -96.4785 -2072.52 -1.78983 1.45011 18.4506 -2159.49 ENERGY: 1815 215.4647 693.5843 1678.8707 26.8712 -250130.8092 25489.4205 56.5020 0.0000 0.0000 -221970.0959 0.0000 -221970.0959 -221970.0959 0.0000 19476.1771 -1961.5877 601161.1795 19476.1771 -1961.5877 LINE MINIMIZER BRACKET: DX 3.16977e-07 2.8528e-06 DU -0.00883154 0.0390197 DUDX -33.2116 -25.2863 48.7079 LINE MINIMIZER REDUCING GRADIENT FROM 34206.8 TO 34.2068 PRESSURE: 1816 19563.6 -0.459971 123.036 -26.0584 19379.9 57.6356 89.6884 79.7849 19527.8 GPRESSURE: 1816 -1647.49 -36.261 51.3887 -90.4922 -2052.62 4.99594 -0.194268 22.7628 -2161.52 ENERGY: 1816 221.2915 694.4962 1678.9725 26.9294 -250177.8861 25515.8991 56.4262 0.0000 0.0000 -221983.8711 0.0000 -221983.8711 -221983.8711 0.0000 19490.4480 -1953.8784 601161.1795 19490.4480 -1953.8784 PRESSURE: 1817 19574.3 5.08878 125.846 -20.5795 19404.1 67.5193 92.5973 88.8965 19533.8 GPRESSURE: 1817 -1641.36 -32.2199 54.6983 -84.6083 -2032.76 12.6155 -1.59835 27.7721 -2165.34 ENERGY: 1817 265.1595 709.3448 1680.3879 29.2082 -250210.4296 25548.9932 56.4002 0.0000 0.0000 -221920.9359 0.0000 -221920.9359 -221920.9359 0.0000 19504.0725 -1946.4876 601161.1795 19504.0725 -1946.4876 LINE MINIMIZER BRACKET: DX 0.00151388 0.00151388 DU -13.7753 62.9352 DUDX -34206.8 16091.8 66968.8 PRESSURE: 1818 19560.3 -2.28116 122.254 -27.8587 19372 54.8505 88.8728 77.2472 19525.6 GPRESSURE: 1818 -1649.22 -37.6372 50.3915 -92.3847 -2058.95 2.72558 0.301879 21.3086 -2160.64 ENERGY: 1818 215.2729 692.6997 1678.7996 26.6675 -250164.3843 25506.7613 56.4450 0.0000 0.0000 -221987.7383 0.0000 -221987.7383 -221987.7383 0.0000 19485.9843 -1956.2724 601161.1795 19485.9843 -1956.2724 LINE MINIMIZER BRACKET: DX 0.00103036 0.000483525 DU -17.6424 3.86716 DUDX -34206.8 -51.8864 16091.8 PRESSURE: 1819 19560.7 -2.08618 122.329 -27.6648 19372.8 55.1189 88.9524 77.4884 19525.8 GPRESSURE: 1819 -1649.05 -37.4865 50.4895 -92.1788 -2058.31 2.94802 0.249757 21.4443 -2160.73 ENERGY: 1819 215.6994 692.8151 1678.8109 26.6834 -250165.7944 25507.6495 56.4429 0.0000 0.0000 -221987.6932 0.0000 -221987.6932 -221987.6932 0.0000 19486.4358 -1956.0296 601161.1795 19486.4358 -1956.0296 LINE MINIMIZER BRACKET: DX 0.00103036 4.83525e-05 DU -17.6424 0.045036 DUDX -34206.8 -51.8864 1558.24 PRESSURE: 1820 19560.4 -2.2551 122.256 -27.8321 19372.1 54.8849 88.8747 77.2772 19525.6 GPRESSURE: 1820 -1649.88 -39.3843 50.3128 -94.6973 -2059.57 3.12384 1.25961 23.4018 -2162.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 215.3138 692.7106 1678.8007 26.6690 -250164.5095 25506.8538 56.4448 0.0000 0.0000 -221987.7168 0.0000 -221987.7168 -221987.7168 0.0000 19486.0346 -1957.4007 601161.1795 19486.0346 -1957.4007 LINE MINIMIZER BRACKET: DX 0.00103036 4.83525e-06 DU -17.6424 0.021456 DUDX -34206.8 -51.8864 109.027 PRESSURE: 1821 19560.4 -2.27922 122.251 -27.8555 19372 54.8562 88.8723 77.2505 19525.6 GPRESSURE: 1821 -1649.9 -39.4037 50.3058 -94.7208 -2059.62 3.09499 1.26803 23.3864 -2162.75 ENERGY: 1821 215.2770 692.7008 1678.7997 26.6676 -250164.3895 25506.7706 56.4450 0.0000 0.0000 -221987.7288 0.0000 -221987.7288 -221987.7288 0.0000 19485.9911 -1957.4256 601161.1795 19485.9911 -1957.4256 LINE MINIMIZER BRACKET: DX 0.00103036 4.83525e-07 DU -17.6424 0.00951469 DUDX -34206.8 -51.8864 -35.8976 PRESSURE: 1822 19560.3 -2.28176 122.253 -27.8575 19372 54.8529 88.8725 77.2463 19525.6 GPRESSURE: 1822 -1649.9 -39.4056 50.3076 -94.7261 -2059.63 3.09222 1.27111 23.385 -2162.76 ENERGY: 1822 215.2729 692.6997 1678.7996 26.6675 -250164.3853 25506.7618 56.4450 0.0000 0.0000 -221987.7388 0.0000 -221987.7388 -221987.7388 0.0000 19485.9843 -1957.4307 601161.1795 19485.9843 -1957.4307 LINE MINIMIZER REDUCING GRADIENT FROM 27321.5 TO 27.3215 PRESSURE: 1823 19575.4 -8.8586 126.53 -34.536 19373.7 54.8839 93.4224 76.532 19540.8 GPRESSURE: 1823 -1639.47 -52.1518 54.7115 -105.256 -2062.71 1.84388 4.68548 26.9525 -2143.45 ENERGY: 1823 217.1876 693.9494 1678.6538 27.4642 -250209.4969 25531.3107 56.3659 0.0000 0.0000 -222004.5653 0.0000 -222004.5653 -222004.5653 0.0000 19496.6479 -1948.5443 601161.1795 19496.6479 -1948.5443 PRESSURE: 1824 19590.6 -15.3986 130.221 -41.1745 19373.4 55.4071 97.3908 76.3079 19556.7 GPRESSURE: 1824 -1627.62 -65.1937 58.3449 -115.732 -2067.07 0.426349 7.22081 30.3271 -2123.56 ENERGY: 1824 248.4019 707.6940 1680.0857 31.0016 -250241.5466 25561.7559 56.3403 0.0000 0.0000 -221956.2672 0.0000 -221956.2672 -221956.2672 0.0000 19506.9185 -1939.4159 601161.1795 19506.9185 -1939.4159 LINE MINIMIZER BRACKET: DX 0.00179716 0.00179716 DU -16.8265 48.2982 DUDX -27321.5 8688.43 45230.6 PRESSURE: 1825 19571.8 -7.28788 125.553 -32.9387 19373.5 54.8326 92.381 76.6594 19537.1 GPRESSURE: 1825 -1642.1 -49.0584 53.7184 -102.726 -2061.84 2.15701 3.94759 26.1139 -2148.15 ENERGY: 1825 214.0485 692.5090 1678.5432 27.0172 -250199.8651 25524.8887 56.3801 0.0000 0.0000 -222006.4785 0.0000 -222006.4785 -222006.4785 0.0000 19494.1198 -1950.6972 601161.1795 19494.1198 -1950.6972 LINE MINIMIZER BRACKET: DX 0.00136466 0.000432506 DU -18.7397 1.91316 DUDX -27321.5 -30.6084 8688.43 PRESSURE: 1826 19572.1 -7.44789 125.662 -33.1018 19373.5 54.8242 92.4967 76.6353 19537.5 GPRESSURE: 1826 -1641.83 -49.3737 53.8261 -102.984 -2061.92 2.11684 4.03269 26.1862 -2147.67 ENERGY: 1826 214.2859 692.6203 1678.5501 27.0546 -250200.8137 25525.5240 56.3785 0.0000 0.0000 -222006.4002 0.0000 -222006.4002 -222006.4002 0.0000 19494.3860 -1950.4708 601161.1795 19494.3860 -1950.4708 LINE MINIMIZER BRACKET: DX 0.00136466 4.32506e-05 DU -18.7397 0.0782658 DUDX -27321.5 -30.6084 839.312 PRESSURE: 1827 19571.8 -7.30523 125.569 -32.9578 19373.5 54.8244 92.3971 76.6504 19537.1 GPRESSURE: 1827 -1642.07 -49.093 53.7323 -102.758 -2061.84 2.14589 3.95968 26.1152 -2148.09 ENERGY: 1827 214.0715 692.5198 1678.5438 27.0208 -250199.9278 25524.9529 56.3799 0.0000 0.0000 -222006.4390 0.0000 -222006.4390 -222006.4390 0.0000 19494.1535 -1950.6681 601161.1795 19494.1535 -1950.6681 LINE MINIMIZER BRACKET: DX 0.00136466 4.32506e-06 DU -18.7397 0.0394874 DUDX -27321.5 -30.6084 56.164 PRESSURE: 1828 19571.8 -7.29076 125.555 -32.9429 19373.5 54.8281 92.3818 76.6547 19537.1 GPRESSURE: 1828 -1642.1 -49.0634 53.7199 -102.732 -2061.84 2.15363 3.94727 26.1087 -2148.14 ENERGY: 1828 214.0508 692.5101 1678.5432 27.0175 -250199.8819 25524.8960 56.3800 0.0000 0.0000 -222006.4842 0.0000 -222006.4842 -222006.4842 0.0000 19494.1231 -1950.6948 601161.1795 19494.1231 -1950.6948 LINE MINIMIZER BRACKET: DX 4.32506e-07 3.89255e-06 DU -0.00571878 0.0452062 DUDX -30.6084 -21.8601 56.164 LINE MINIMIZER REDUCING GRADIENT FROM 31076.4 TO 31.0764 PRESSURE: 1829 19580 4.58547 124.684 -21.0995 19394.6 59.3751 91.7994 80.5377 19538.6 GPRESSURE: 1829 -1639.06 -41.972 55.015 -92.5346 -2041.43 9.77865 -3.81795 29.3881 -2153.8 ENERGY: 1829 214.1929 694.2830 1678.0554 27.4633 -250242.9667 25547.3403 56.2884 0.0000 0.0000 -222025.3433 0.0000 -222025.3433 -222025.3433 0.0000 19504.4158 -1944.7636 601161.1795 19504.4158 -1944.7636 PRESSURE: 1830 19589.4 16.8044 123.646 -8.91328 19414.4 64.7897 91.0508 85.2881 19540.4 GPRESSURE: 1830 -1634 -34.7376 56.2925 -81.9364 -2021.67 17.7403 -11.8111 33.0426 -2158.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 238.0847 708.5345 1678.5794 29.6631 -250273.8302 25575.2552 56.2365 0.0000 0.0000 -221987.4768 0.0000 -221987.4768 -221987.4768 0.0000 19514.7500 -1938.1753 601161.1795 19514.7500 -1938.1753 LINE MINIMIZER BRACKET: DX 0.00151363 0.00151363 DU -18.8591 37.8665 DUDX -31076.4 6186.72 43981.1 PRESSURE: 1831 19578.6 2.60124 124.832 -23.08 19391.2 58.5589 91.901 79.833 19538.4 GPRESSURE: 1831 -1639.7 -43.1448 54.7881 -94.2429 -2044.77 8.48536 -2.5145 28.8204 -2152.9 ENERGY: 1831 212.5224 693.1240 1678.0661 27.2686 -250236.6917 25543.2504 56.3009 0.0000 0.0000 -222026.1593 0.0000 -222026.1593 -222026.1593 0.0000 19502.7070 -1945.7904 601161.1795 19502.7070 -1945.7904 LINE MINIMIZER BRACKET: DX 0.00126252 0.000251108 DU -19.6751 0.816004 DUDX -31076.4 -38.9702 6186.72 PRESSURE: 1832 19578.8 2.78858 124.82 -22.8928 19391.5 58.6354 91.8937 79.9003 19538.4 GPRESSURE: 1832 -1639.63 -43.0392 54.8157 -94.0843 -2044.43 8.60694 -2.64279 28.8802 -2152.97 ENERGY: 1832 212.6600 693.2241 1678.0638 27.2859 -250237.2823 25543.6516 56.2996 0.0000 0.0000 -222026.0974 0.0000 -222026.0974 -222026.0974 0.0000 19502.8877 -1945.6796 601161.1795 19502.8877 -1945.6796 LINE MINIMIZER BRACKET: DX 0.00126252 2.51108e-05 DU -19.6751 0.0619266 DUDX -31076.4 -38.9702 582.085 PRESSURE: 1833 19578.6 2.61361 124.831 -23.0671 19391.2 58.5715 91.8997 79.8431 19538.4 GPRESSURE: 1833 -1639.7 -43.1382 54.7943 -94.237 -2044.73 8.50058 -2.52934 28.8298 -2152.9 ENERGY: 1833 212.5359 693.1338 1678.0658 27.2703 -250236.7429 25543.2965 56.3008 0.0000 0.0000 -222026.1398 0.0000 -222026.1398 -222026.1398 0.0000 19502.7283 -1945.7762 601161.1795 19502.7283 -1945.7762 LINE MINIMIZER BRACKET: DX 0.00126252 2.51108e-06 DU -19.6751 0.0194904 DUDX -31076.4 -38.9702 23.1135 LINE MINIMIZER REDUCING GRADIENT FROM 29594.8 TO 29.5948 PRESSURE: 1834 19589.2 3.0454 131.02 -22.6847 19393 61.5813 98.1416 82.153 19570.4 GPRESSURE: 1834 -1634.25 -42.9325 65.1103 -95.9671 -2048.67 5.61123 2.45845 32.4842 -2119.85 ENERGY: 1834 221.5575 695.0760 1678.2188 27.8689 -250278.6581 25562.7635 56.2147 0.0000 0.0000 -222036.9588 0.0000 -222036.9588 -222036.9588 0.0000 19517.5611 -1934.2543 601161.1795 19517.5611 -1934.2543 PRESSURE: 1835 19599.9 3.61583 137.813 -22.1643 19392.5 66.5342 104.991 86.4075 19601.5 GPRESSURE: 1835 -1627.82 -42.9003 75.6359 -97.5879 -2054.39 3.38431 7.44569 36.8417 -2088.78 ENERGY: 1835 266.9838 709.7576 1679.4992 30.5248 -250308.8099 25587.4679 56.1727 0.0000 0.0000 -221978.4040 0.0000 -221978.4040 -221978.4040 0.0000 19531.3088 -1923.6625 601161.1795 19531.3088 -1923.6625 LINE MINIMIZER BRACKET: DX 0.00152671 0.00152671 DU -10.819 58.5547 DUDX -29594.8 15553.8 61150.6 PRESSURE: 1836 19585.6 2.87718 128.841 -22.8352 19392.7 60.3219 95.9447 81.1357 19559.5 GPRESSURE: 1836 -1636.21 -42.9895 61.5448 -95.3809 -2047.08 6.54235 0.763563 31.1544 -2130.95 ENERGY: 1836 214.3592 692.9618 1678.0374 27.4292 -250265.5388 25555.5085 56.2393 0.0000 0.0000 -222041.0034 0.0000 -222041.0034 -222041.0034 0.0000 19512.6119 -1938.0797 601161.1795 19512.6119 -1938.0797 LINE MINIMIZER BRACKET: DX 0.00100229 0.000524424 DU -14.8636 4.04462 DUDX -29594.8 -24.3807 15553.8 LINE MINIMIZER REDUCING GRADIENT FROM 29272.1 TO 29.2721 PRESSURE: 1837 19598.7 6.85455 131.183 -18.9866 19410.2 66.0787 98.23 86.2253 19568.4 GPRESSURE: 1837 -1628.53 -38.5787 64.3476 -89.0115 -2031.28 11.9597 0.454336 36.328 -2125.24 ENERGY: 1837 218.6170 693.7954 1678.1192 26.8439 -250307.3197 25574.2088 56.1578 0.0000 0.0000 -222059.5776 0.0000 -222059.5776 -222059.5776 0.0000 19525.7624 -1928.3489 601161.1795 19525.7624 -1928.3489 PRESSURE: 1838 19613.1 9.9923 134.019 -15.9763 19426.7 73.0776 101.009 92.5577 19577.2 GPRESSURE: 1838 -1618.87 -34.9789 67.5931 -83.3776 -2015.72 18.1974 0.405214 42.3479 -2119.02 ENERGY: 1838 245.2088 704.2512 1678.9923 27.6038 -250337.6659 25597.8410 56.1100 0.0000 0.0000 -222027.6588 0.0000 -222027.6588 -222027.6588 0.0000 19538.9867 -1917.8694 601161.1795 19538.9867 -1917.8694 LINE MINIMIZER BRACKET: DX 0.00149114 0.00149114 DU -18.5742 31.9188 DUDX -29272.1 4412.14 38444.2 PRESSURE: 1839 19596.9 6.37903 130.848 -19.4464 19408 65.2561 97.9029 85.4905 19567.2 GPRESSURE: 1839 -1629.63 -39.1154 63.9521 -89.8107 -2033.33 11.2026 0.480111 35.6031 -2126.02 ENERGY: 1839 216.7824 693.1411 1678.0636 26.8448 -250302.5019 25571.4972 56.1666 0.0000 0.0000 -222060.0061 0.0000 -222060.0061 -222060.0061 0.0000 19524.0394 -1929.6607 601161.1795 19524.0394 -1929.6607 LINE MINIMIZER BRACKET: DX 0.00129613 0.000195012 DU -19.0027 0.428533 DUDX -29272.1 -16.4907 4412.14 LINE MINIMIZER REDUCING GRADIENT FROM 32694.7 TO 32.6947 PRESSURE: 1840 19595.3 6.24827 134.788 -19.7482 19403.2 62.3438 101.794 81.9494 19579.5 GPRESSURE: 1840 -1633.99 -41.1942 66.7909 -92.3182 -2049.66 5.29852 -1.51781 37.4082 -2112.4 TIMING: 1840 CPU: 6.38642, 0.00334506/step Wall: 6.38642, 0.00334505/step, 0.000148669 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 214.7744 697.3374 1678.2159 26.3964 -250341.3026 25590.7129 56.0899 0.0000 0.0000 -222077.7757 0.0000 -222077.7757 -222077.7757 0.0000 19525.9967 -1932.0162 601161.1795 19525.9967 -1932.0162 PRESSURE: 1841 19594.4 5.57196 138.978 -20.5964 19397 60.7442 105.936 79.7203 19592.5 GPRESSURE: 1841 -1639.55 -43.9191 66.9731 -91.9407 -2059.8 0.0806723 0.369128 35.2537 -2099.56 ENERGY: 1841 236.0091 710.0083 1679.1937 27.3412 -250368.8223 25614.8381 56.0460 0.0000 0.0000 -222045.3860 0.0000 -222045.3860 -222045.3860 0.0000 19527.9537 -1932.9722 601161.1795 19527.9537 -1932.9722 LINE MINIMIZER BRACKET: DX 0.00130532 0.00130532 DU -17.7695 32.3897 DUDX -32694.7 5474.45 44167.7 PRESSURE: 1842 19595.5 6.29977 134.199 -19.6722 19403.9 62.6731 101.211 82.3685 19577.7 GPRESSURE: 1842 -1633.04 -40.8569 66.7607 -92.406 -2048.24 6.08177 -1.8032 37.7521 -2114.17 ENERGY: 1842 213.6346 696.2153 1678.1428 26.3745 -250336.4456 25587.6752 56.0989 0.0000 0.0000 -222078.3043 0.0000 -222078.3043 -222078.3043 0.0000 19525.7207 -1931.8152 601161.1795 19525.7207 -1931.8152 LINE MINIMIZER BRACKET: DX 0.00111813 0.000187187 DU -18.2982 0.528635 DUDX -32694.7 -36.4798 5474.45 PRESSURE: 1843 19595.5 6.30412 134.253 -19.6711 19403.9 62.6399 101.265 82.3276 19577.9 GPRESSURE: 1843 -1633.13 -40.8813 66.7554 -92.39 -2048.37 6.00359 -1.77748 37.7193 -2113.97 ENERGY: 1843 213.7270 696.3195 1678.1493 26.3754 -250336.8861 25587.9758 56.0980 0.0000 0.0000 -222078.2411 0.0000 -222078.2411 -222078.2411 0.0000 19525.7608 -1931.8240 601161.1795 19525.7608 -1931.8240 LINE MINIMIZER BRACKET: DX 0.00111813 1.87187e-05 DU -18.2982 0.0632367 DUDX -32694.7 -36.4798 513.376 PRESSURE: 1844 19595.5 6.30259 134.2 -19.6698 19403.9 62.6635 101.213 82.357 19577.7 GPRESSURE: 1844 -1633.05 -40.8549 66.7505 -92.4042 -2048.25 6.06808 -1.80596 37.7386 -2114.15 ENERGY: 1844 213.6436 696.2257 1678.1435 26.3746 -250336.5066 25587.7027 56.0988 0.0000 0.0000 -222078.3178 0.0000 -222078.3178 -222078.3178 0.0000 19525.7229 -1931.8184 601161.1795 19525.7229 -1931.8184 LINE MINIMIZER BRACKET: DX 1.87187e-06 1.68468e-05 DU -0.0135015 0.0767382 DUDX -36.4798 18.6961 513.376 LINE MINIMIZER REDUCING GRADIENT FROM 29754.8 TO 29.7548 PRESSURE: 1845 19613.8 6.88377 135.63 -19.2809 19436.1 71.2331 102.719 90.2806 19579.5 GPRESSURE: 1845 -1619.14 -40.7227 64.2786 -91.1316 -2016.2 16.0388 -3.06283 39.2332 -2121.69 ENERGY: 1845 219.1542 694.2181 1678.4713 26.1081 -250372.2561 25606.0651 56.0163 0.0000 0.0000 -222092.2230 0.0000 -222092.2230 -222092.2230 0.0000 19543.1656 -1919.0081 601161.1795 19543.1656 -1919.0081 PRESSURE: 1846 19632.7 7.29017 137.13 -19.0664 19466.3 80.3495 104.295 98.7503 19581.6 GPRESSURE: 1846 -1603.75 -41.1342 61.6994 -90.2814 -1986.06 25.6912 -4.40957 40.4807 -2129.27 ENERGY: 1846 253.0432 702.4944 1679.5025 26.8488 -250396.8390 25629.1853 55.9696 0.0000 0.0000 -222049.7952 0.0000 -222049.7952 -222049.7952 0.0000 19560.1790 -1906.3636 601161.1795 19560.1790 -1906.3636 LINE MINIMIZER BRACKET: DX 0.00140778 0.00140778 DU -13.9051 42.4277 DUDX -29754.8 10041.5 50228.5 PRESSURE: 1847 19609.2 6.75924 135.256 -19.3569 19428.3 69.0342 102.328 88.244 19579.1 GPRESSURE: 1847 -1622.76 -40.7045 64.9157 -91.4077 -2024.06 13.5626 -2.7322 38.8973 -2119.76 ENERGY: 1847 215.0893 693.7496 1678.3227 26.0822 -250364.2600 25601.0130 56.0337 0.0000 0.0000 -222093.9695 0.0000 -222093.9695 -222093.9695 0.0000 19538.8360 -1922.1942 601161.1795 19538.8360 -1922.1942 LINE MINIMIZER BRACKET: DX 0.00105294 0.000354848 DU -15.6516 1.7465 DUDX -29754.8 -36.746 10041.5 PRESSURE: 1848 19609.6 6.76819 135.302 -19.3517 19429.1 69.2476 102.374 88.4407 19579.1 GPRESSURE: 1848 -1622.41 -40.707 64.8605 -91.3807 -2023.27 13.8045 -2.75928 38.9283 -2119.96 ENERGY: 1848 215.4144 693.7668 1678.3355 26.0819 -250365.1274 25601.4966 56.0319 0.0000 0.0000 -222094.0003 0.0000 -222094.0003 -222094.0003 0.0000 19539.2622 -1921.8820 601161.1795 19539.2622 -1921.8820 LINE MINIMIZER BRACKET: DX 3.54848e-05 0.000319363 DU -0.030826 1.77733 DUDX -36.746 968.939 10041.5 PRESSURE: 1849 19609.5 6.76172 135.29 -19.3586 19428.8 69.1844 102.362 88.3838 19579.1 GPRESSURE: 1849 -1622.49 -40.71 64.8741 -91.3926 -2023.49 13.7333 -2.75085 38.9147 -2119.91 ENERGY: 1849 215.3269 693.7616 1678.3321 26.0819 -250364.8775 25601.3665 56.0324 0.0000 0.0000 -222093.9761 0.0000 -222093.9761 -222093.9761 0.0000 19539.1529 -1921.9614 601161.1795 19539.1529 -1921.9614 LINE MINIMIZER BRACKET: DX 9.35504e-06 0.000319363 DU -0.0242287 1.77733 DUDX 703.927 968.939 10041.5 PRESSURE: 1850 19609.6 6.76779 135.302 -19.3515 19429.1 69.2474 102.374 88.4408 19579.1 GPRESSURE: 1850 -1622.41 -40.7075 64.8606 -91.3805 -2023.27 13.8044 -2.75928 38.9284 -2119.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850 215.4144 693.7668 1678.3355 26.0819 -250365.1272 25601.4967 56.0319 0.0000 0.0000 -222094.0000 0.0000 -222094.0000 -222094.0000 0.0000 19539.2623 -1921.8820 601161.1795 19539.2623 -1921.8820 LINE MINIMIZER REDUCING GRADIENT FROM 29663.2 TO 29.6632 PRESSURE: 1851 19622.3 4.37974 136.012 -21.9261 19422.4 66.8731 103.333 85.3609 19593.3 GPRESSURE: 1851 -1615.24 -37.5247 65.2446 -95.4343 -2035.16 7.68949 -0.883038 39.6339 -2103.09 ENERGY: 1851 219.7073 690.5618 1678.5477 26.6497 -250401.0288 25619.5549 55.9391 0.0000 0.0000 -222110.0683 0.0000 -222110.0683 -222110.0683 0.0000 19545.9989 -1917.8311 601161.1795 19545.9989 -1917.8311 PRESSURE: 1852 19635.9 1.58859 136.657 -24.9035 19414.6 65.1543 104.23 82.9361 19607.9 GPRESSURE: 1852 -1606.17 -34.8519 65.5313 -99.9237 -2047.54 1.8613 0.877191 40.6203 -2085.63 ENERGY: 1852 245.6185 696.1367 1679.6433 28.6450 -250425.6923 25642.2080 55.8807 0.0000 0.0000 -222077.5600 0.0000 -222077.5600 -222077.5600 0.0000 19552.8104 -1913.1136 601161.1795 19552.8104 -1913.1136 LINE MINIMIZER BRACKET: DX 0.00135349 0.00135349 DU -16.0682 32.5083 DUDX -29663.2 6002.15 42152.7 PRESSURE: 1853 19620.1 4.81303 135.897 -21.4636 19423.6 67.2293 103.177 85.8353 19590.9 GPRESSURE: 1853 -1616.56 -38.0212 65.1894 -94.7199 -2033.11 8.70206 -1.18763 39.4987 -2105.96 ENERGY: 1853 217.4754 690.4862 1678.4502 26.4531 -250395.7668 25616.2211 55.9523 0.0000 0.0000 -222110.7284 0.0000 -222110.7284 -222110.7284 0.0000 19544.8758 -1918.5427 601161.1795 19544.8758 -1918.5427 LINE MINIMIZER BRACKET: DX 0.00112623 0.000227254 DU -16.7284 0.660184 DUDX -29663.2 -25.1548 6002.15 LINE MINIMIZER REDUCING GRADIENT FROM 26525.4 TO 26.5254 PRESSURE: 1854 19617.1 12.7155 141.262 -13.6496 19433.6 71.4228 108.747 89.1519 19585 GPRESSURE: 1854 -1623.75 -21.7685 72.0728 -86.7117 -2022.09 20.4856 3.27963 43.5529 -2111.7 ENERGY: 1854 218.0804 694.2543 1678.6088 27.3371 -250433.6414 25633.7158 55.8454 0.0000 0.0000 -222125.7997 0.0000 -222125.7997 -222125.7997 0.0000 19545.2131 -1919.1796 601161.1795 19545.2131 -1919.1796 PRESSURE: 1855 19615 20.0325 146.829 -6.4232 19441.6 76.4909 114.52 93.3416 19579.5 GPRESSURE: 1855 -1629.05 -6.10011 79.3468 -79.2211 -2012.25 32.1845 8.1038 47.5839 -2117.37 ENERGY: 1855 243.2303 708.3999 1679.6989 29.3420 -250459.9409 25655.9566 55.7775 0.0000 0.0000 -222087.5357 0.0000 -222087.5357 -222087.5357 0.0000 19545.3528 -1919.5588 601161.1795 19545.3528 -1919.5588 LINE MINIMIZER BRACKET: DX 0.00156338 0.00156338 DU -15.0713 38.264 DUDX -26525.4 7357.95 41620.7 PRESSURE: 1856 19617.7 11.0471 140.086 -15.2994 19431.6 70.4279 107.527 88.3458 19586.2 GPRESSURE: 1856 -1622.35 -25.2492 70.5518 -88.4125 -2024.36 17.9196 2.28783 42.6676 -2110.42 ENERGY: 1856 215.8635 692.5584 1678.4952 27.0495 -250426.3995 25629.5436 55.8652 0.0000 0.0000 -222127.0242 0.0000 -222127.0242 -222127.0242 0.0000 19545.1717 -1919.0456 601161.1795 19545.1717 -1919.0456 LINE MINIMIZER BRACKET: DX 0.00122501 0.00033837 DU -16.2957 1.22445 DUDX -26525.4 -12.215 7357.95 LINE MINIMIZER REDUCING GRADIENT FROM 29219.7 TO 29.2197 PRESSURE: 1857 19631.8 1.04191 138.317 -25.2935 19434.9 64.2749 106.061 81.3736 19602.3 GPRESSURE: 1857 -1611.95 -33.1114 64.7126 -103.444 -2026.77 11.1459 0.278728 33.1189 -2091.29 ENERGY: 1857 216.6274 693.9793 1678.9197 27.5737 -250460.7145 25644.7256 55.7477 0.0000 0.0000 -222143.1411 0.0000 -222143.1411 -222143.1411 0.0000 19556.3424 -1910.0024 601161.1795 19556.3424 -1910.0024 PRESSURE: 1858 19646.6 -10.2972 137.079 -36.6242 19437.2 58.8499 105.128 75.1275 19618.8 GPRESSURE: 1858 -1599.82 -42.1331 59.6224 -119.634 -2028.97 4.67631 -1.01211 23.8741 -2071.62 ENERGY: 1858 240.0332 705.2332 1680.2774 29.4410 -250482.9710 25664.9804 55.6666 0.0000 0.0000 -222107.3393 0.0000 -222107.3393 -222107.3393 0.0000 19567.5616 -1900.1383 601161.1795 19567.5616 -1900.1383 LINE MINIMIZER BRACKET: DX 0.00143192 0.00143192 DU -16.117 35.8019 DUDX -29219.7 6770.4 43371.8 PRESSURE: 1859 19629.1 3.02374 138.609 -23.3156 19434.3 65.3744 106.297 82.6262 19599.3 GPRESSURE: 1859 -1614.04 -31.5468 65.7535 -100.533 -2026.35 12.3987 0.603721 34.889 -2094.92 ENERGY: 1859 214.7641 692.9588 1678.7685 27.3719 -250455.2413 25641.5038 55.7670 0.0000 0.0000 -222144.1073 0.0000 -222144.1073 -222144.1073 0.0000 19554.2327 -1911.7690 601161.1795 19554.2327 -1911.7690 LINE MINIMIZER BRACKET: DX 0.00116301 0.00026891 DU -17.0831 0.966172 DUDX -29219.7 -38.2299 6770.4 PRESSURE: 1860 19629.4 2.82693 138.587 -23.5123 19434.4 65.2621 106.281 82.5003 19599.6 GPRESSURE: 1860 -1612.91 -32.3064 59.8598 -98.6104 -2025.88 11.8474 -1.21386 35.23 -2095.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 214.9145 693.0451 1678.7821 27.3899 -250455.8063 25641.8154 55.7650 0.0000 0.0000 -222144.0942 0.0000 -222144.0942 -222144.0942 0.0000 19554.4441 -1911.3153 601161.1795 19554.4441 -1911.3153 LINE MINIMIZER BRACKET: DX 0.00116301 2.6891e-05 DU -17.0831 0.0130648 DUDX -29219.7 -38.2299 641.094 PRESSURE: 1861 19629.1 3.00554 138.607 -23.3338 19434.3 65.3665 106.296 82.6175 19599.3 GPRESSURE: 1861 -1613.1 -32.1646 59.9462 -98.3481 -2025.85 11.9621 -1.19119 35.3929 -2095.47 ENERGY: 1861 214.7788 692.9672 1678.7698 27.3736 -250455.2967 25641.5349 55.7668 0.0000 0.0000 -222144.1056 0.0000 -222144.1056 -222144.1056 0.0000 19554.2541 -1911.4730 601161.1795 19554.2541 -1911.4730 LINE MINIMIZER BRACKET: DX 0.00116301 2.6891e-06 DU -17.0831 0.00172277 DUDX -29219.7 -38.2299 29.6799 PRESSURE: 1862 19629.1 3.02027 138.612 -23.3181 19434.3 65.3715 106.3 82.6227 19599.3 GPRESSURE: 1862 -1613.13 -32.1522 59.9575 -98.3244 -2025.84 11.9722 -1.18607 35.4033 -2095.5 ENERGY: 1862 214.7656 692.9596 1678.7686 27.3720 -250455.2611 25641.5085 55.7670 0.0000 0.0000 -222144.1198 0.0000 -222144.1198 -222144.1198 0.0000 19554.2330 -1911.4917 601161.1795 19554.2330 -1911.4917 LINE MINIMIZER BRACKET: DX 2.6891e-07 2.42019e-06 DU -0.0125071 0.0142298 DUDX -38.2299 -31.3761 29.6799 PRESSURE: 1863 19629.1 3.0153 138.617 -23.3232 19434.3 65.3747 106.304 82.6248 19599.3 GPRESSURE: 1863 -1613.13 -32.1581 59.964 -98.3284 -2025.83 11.9751 -1.18102 35.4047 -2095.5 ENERGY: 1863 214.7669 692.9604 1678.7687 27.3722 -250455.2333 25641.5121 55.7669 0.0000 0.0000 -222144.0861 0.0000 -222144.0861 -222144.0861 0.0000 19554.2400 -1911.4840 601161.1795 19554.2400 -1911.4840 LINE MINIMIZER BRACKET: DX 2.6891e-07 2.42019e-07 DU -0.0125071 0.0337018 DUDX -38.2299 -31.3761 -25.2788 PRESSURE: 1864 19629.1 3.02036 138.612 -23.3181 19434.3 65.3711 106.3 82.6227 19599.3 GPRESSURE: 1864 -1613.13 -32.1522 59.9576 -98.3244 -2025.84 11.9719 -1.18612 35.4033 -2095.5 ENERGY: 1864 214.7656 692.9596 1678.7686 27.3720 -250455.2610 25641.5085 55.7670 0.0000 0.0000 -222144.1197 0.0000 -222144.1197 -222144.1197 0.0000 19554.2330 -1911.4917 601161.1795 19554.2330 -1911.4917 LINE MINIMIZER REDUCING GRADIENT FROM 28504.6 TO 28.5046 PRESSURE: 1865 19638.2 5.79754 137.53 -20.4996 19462.1 72.2246 105.684 88.8173 19607.5 GPRESSURE: 1865 -1611.36 -24.2273 57.5186 -100.789 -2002.05 23.5236 -0.949141 37.6331 -2096.11 ENERGY: 1865 217.3916 692.9895 1679.0573 26.7520 -250488.5084 25656.6341 55.6546 0.0000 0.0000 -222160.0295 0.0000 -222160.0295 -222160.0295 0.0000 19569.2512 -1903.1718 601161.1795 19569.2512 -1903.1718 PRESSURE: 1866 19648.6 7.84782 136.512 -18.412 19489.1 79.4772 105.132 95.4087 19616.1 GPRESSURE: 1866 -1607.09 -16.9904 55.0798 -103.782 -1978.14 34.7786 -0.565312 39.6111 -2095.95 ENERGY: 1866 243.5408 702.6594 1680.2247 27.4599 -250508.8883 25677.4608 55.5819 0.0000 0.0000 -222121.9609 0.0000 -222121.9609 -222121.9609 0.0000 19584.6173 -1893.7274 601161.1795 19584.6173 -1893.7274 LINE MINIMIZER BRACKET: DX 0.00150058 0.00150058 DU -15.9098 38.0686 DUDX -28504.6 7262.2 43567.3 PRESSURE: 1867 19636.3 5.29425 137.746 -21.0113 19456.5 70.8061 105.804 87.532 19605.8 GPRESSURE: 1867 -1611.9 -25.7846 58.0094 -100.24 -2006.88 21.1961 -1.00603 37.2096 -2096.04 ENERGY: 1867 214.9525 692.1996 1678.9281 26.7719 -250482.7917 25653.1144 55.6742 0.0000 0.0000 -222161.1510 0.0000 -222161.1510 -222161.1510 0.0000 19566.1787 -1904.9412 601161.1795 19566.1787 -1904.9412 LINE MINIMIZER BRACKET: DX 0.00119558 0.000305003 DU -17.0314 1.12158 DUDX -28504.6 -57.3188 7262.2 PRESSURE: 1868 19636.5 5.35298 137.724 -20.9531 19457 70.9367 105.791 87.6479 19606 GPRESSURE: 1868 -1611.85 -25.6203 57.9601 -100.287 -2006.39 21.4175 -1.00561 37.2408 -2096.05 ENERGY: 1868 215.1525 692.2605 1678.9394 26.7674 -250483.3621 25653.4611 55.6722 0.0000 0.0000 -222161.1089 0.0000 -222161.1089 -222161.1089 0.0000 19566.4910 -1904.7611 601161.1795 19566.4910 -1904.7611 LINE MINIMIZER BRACKET: DX 0.00119558 3.05003e-05 DU -17.0314 0.0421376 DUDX -28504.6 -57.3188 672.59 PRESSURE: 1869 19636.3 5.29378 137.734 -21.0119 19456.5 70.8198 105.793 87.545 19605.8 GPRESSURE: 1869 -1611.9 -25.7764 57.9959 -100.253 -2006.84 21.2205 -1.01594 37.2131 -2096.04 ENERGY: 1869 214.9720 692.2055 1678.9293 26.7714 -250482.8788 25653.1522 55.6740 0.0000 0.0000 -222161.1744 0.0000 -222161.1744 -222161.1744 0.0000 19566.2052 -1904.9274 601161.1795 19566.2052 -1904.9274 LINE MINIMIZER BRACKET: DX 3.05003e-06 2.74503e-05 DU -0.023384 0.0655215 DUDX -57.3188 15.6101 672.59 LINE MINIMIZER REDUCING GRADIENT FROM 28483.4 TO 28.4834 PRESSURE: 1870 19651.4 0.634735 140.197 -25.6716 19457.1 72.5133 108.596 88.4238 19620.5 GPRESSURE: 1870 -1598.95 -24.3143 59.0776 -106.744 -2016.87 22.8173 3.56591 36.1835 -2081.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 218.3580 695.0631 1679.0579 26.3981 -250519.2175 25669.9422 55.5658 0.0000 0.0000 -222174.8324 0.0000 -222174.8324 -222174.8324 0.0000 19576.3674 -1898.9940 601161.1795 19576.3674 -1898.9940 PRESSURE: 1871 19668.8 -4.26325 142.567 -30.5679 19456.3 74.7415 111.305 89.8394 19635.6 GPRESSURE: 1871 -1582.64 -23.1358 60.0716 -113.401 -2027.09 24.5054 8.10056 35.1809 -2065.44 ENERGY: 1871 247.6629 710.8342 1680.1128 27.2249 -250541.3976 25693.2114 55.5033 0.0000 0.0000 -222126.8480 0.0000 -222126.8480 -222126.8480 0.0000 19586.9101 -1891.7265 601161.1795 19586.9101 -1891.7265 LINE MINIMIZER BRACKET: DX 0.00155041 0.00155041 DU -13.6579 47.9844 DUDX -28483.4 10978.1 51056.1 PRESSURE: 1872 19647.1 1.96056 139.531 -24.3455 19457.1 71.9792 107.836 88.1164 19616.5 GPRESSURE: 1872 -1602.81 -24.6913 58.7907 -104.913 -2014.03 22.3544 2.30878 36.4624 -2085.35 ENERGY: 1872 214.8125 692.9809 1678.9295 26.3786 -250510.5063 25664.6811 55.5912 0.0000 0.0000 -222177.1324 0.0000 -222177.1324 -222177.1324 0.0000 19573.5476 -1900.7302 601161.1795 19573.5476 -1900.7302 LINE MINIMIZER BRACKET: DX 0.00112032 0.000430087 DU -15.958 2.30006 DUDX -28483.4 -33.2167 10978.1 PRESSURE: 1873 19647.5 1.8337 139.602 -24.4724 19457.1 72.0385 107.917 88.1544 19616.9 GPRESSURE: 1873 -1602.46 -24.6467 58.8241 -105.092 -2014.31 22.408 2.43503 36.4403 -2084.93 ENERGY: 1873 215.0771 693.1442 1678.9392 26.3763 -250511.4633 25665.1831 55.5885 0.0000 0.0000 -222177.1548 0.0000 -222177.1548 -222177.1548 0.0000 19573.8199 -1900.5692 601161.1795 19573.8199 -1900.5692 LINE MINIMIZER BRACKET: DX 4.30087e-05 0.000387078 DU -0.0223922 2.32245 DUDX -33.2167 1064.92 10978.1 PRESSURE: 1874 19647.4 1.86945 139.573 -24.4342 19457.1 72.0255 107.885 88.149 19616.7 GPRESSURE: 1874 -1602.57 -24.6689 58.8061 -105.033 -2014.22 22.4004 2.3865 36.4544 -2085.07 ENERGY: 1874 214.9860 693.0882 1678.9358 26.3770 -250511.1070 25665.0156 55.5894 0.0000 0.0000 -222177.1148 0.0000 -222177.1148 -222177.1148 0.0000 19573.7330 -1900.6186 601161.1795 19573.7330 -1900.6186 LINE MINIMIZER BRACKET: DX 1.44431e-05 0.000387078 DU -0.040013 2.32245 DUDX 696.246 1064.92 10978.1 PRESSURE: 1875 19647.5 1.83352 139.602 -24.4725 19457.1 72.0385 107.917 88.1542 19616.9 GPRESSURE: 1875 -1602.46 -24.6469 58.8241 -105.092 -2014.31 22.408 2.4351 36.4401 -2084.93 ENERGY: 1875 215.0771 693.1442 1678.9392 26.3763 -250511.4633 25665.1832 55.5885 0.0000 0.0000 -222177.1548 0.0000 -222177.1548 -222177.1548 0.0000 19573.8200 -1900.5691 601161.1795 19573.8200 -1900.5691 LINE MINIMIZER REDUCING GRADIENT FROM 26492.1 TO 26.4921 PRESSURE: 1876 19656 -4.08212 143.012 -30.4404 19464.4 73.7674 111.666 88.8601 19618 GPRESSURE: 1876 -1593.74 -27.5239 56.4115 -111.118 -2010.52 25.1693 4.53759 27.6165 -2088.25 ENERGY: 1876 217.5802 696.0830 1679.0984 26.8553 -250547.0497 25683.1095 55.4784 0.0000 0.0000 -222188.8449 0.0000 -222188.8449 -222188.8449 0.0000 19579.4397 -1897.5018 601161.1795 19579.4397 -1897.5018 PRESSURE: 1877 19667.2 -10.4851 146.181 -36.8962 19469.9 75.8624 115.175 89.9308 19620 GPRESSURE: 1877 -1581.07 -30.9529 53.9502 -117.595 -2007.18 27.9567 6.60837 18.7588 -2089.74 ENERGY: 1877 246.8154 712.0052 1680.7439 29.5115 -250566.8505 25708.4167 55.4188 0.0000 0.0000 -222133.9389 0.0000 -222133.9389 -222133.9389 0.0000 19585.6727 -1892.6639 601161.1795 19585.6727 -1892.6639 LINE MINIMIZER BRACKET: DX 0.00168044 0.00168044 DU -11.69 54.906 DUDX -26492.1 12755 52793.6 PRESSURE: 1878 19653 -2.11211 141.934 -28.452 19462.2 73.1658 110.478 88.5866 19617.5 GPRESSURE: 1878 -1596.95 -26.5345 57.1899 -109.108 -2011.69 24.2686 3.86686 30.4753 -2087.34 ENERGY: 1878 213.8482 693.7049 1678.8850 26.4646 -250537.2372 25676.5585 55.5085 0.0000 0.0000 -222192.2676 0.0000 -222192.2676 -222192.2676 0.0000 19577.5751 -1898.6643 601161.1795 19577.5751 -1898.6643 LINE MINIMIZER BRACKET: DX 0.00113675 0.000543693 DU -15.1127 3.4227 DUDX -26492.1 -28.8581 12755 PRESSURE: 1879 19653.3 -2.30565 142.041 -28.6487 19462.4 73.2283 110.596 88.6187 19617.6 GPRESSURE: 1879 -1596.65 -26.6283 57.1111 -109.311 -2011.58 24.3627 3.92967 30.1942 -2087.44 ENERGY: 1879 214.0955 693.8812 1678.8993 26.4934 -250538.3400 25677.1849 55.5052 0.0000 0.0000 -222192.2803 0.0000 -222192.2803 -222192.2803 0.0000 19577.7578 -1898.5579 601161.1795 19577.7578 -1898.5579 LINE MINIMIZER BRACKET: DX 5.43693e-05 0.000489324 DU -0.0126992 3.4354 DUDX -28.8581 1245.2 12755 PRESSURE: 1880 19653.2 -2.23381 142 -28.5745 19462.3 73.2066 110.552 88.6101 19617.5 GPRESSURE: 1880 -1606.12 -27.6641 56.4388 -113.88 -2011.46 23.1246 8.13503 28.6179 -2084.96 TIMING: 1880 CPU: 6.51977, 0.00333364/step Wall: 6.51977, 0.00333364/step, 0.000111121 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 213.9880 693.8053 1678.8931 26.4810 -250537.8821 25676.9112 55.5066 0.0000 0.0000 -222192.2969 0.0000 -222192.2969 -222192.2969 0.0000 19577.6737 -1900.8458 601161.1795 19577.6737 -1900.8458 LINE MINIMIZER BRACKET: DX 3.14785e-05 2.28908e-05 DU -0.0292963 0.0165971 DUDX -28.8581 708.688 1245.2 PRESSURE: 1881 19653.1 -2.19724 141.972 -28.5397 19462.3 73.1977 110.52 88.606 19617.6 GPRESSURE: 1881 -1606.14 -27.6406 56.4309 -113.845 -2011.45 23.1111 8.10981 28.6576 -2084.93 ENERGY: 1881 213.9570 693.7832 1678.8913 26.4774 -250537.6721 25676.8408 55.5070 0.0000 0.0000 -222192.2154 0.0000 -222192.2154 -222192.2154 0.0000 19577.6700 -1900.8394 601161.1795 19577.6700 -1900.8394 LINE MINIMIZER BRACKET: DX 6.80399e-06 2.28908e-05 DU -0.0814503 0.0165971 DUDX 549.268 708.688 1245.2 PRESSURE: 1882 19653.2 -2.23368 142 -28.5744 19462.3 73.2067 110.552 88.6102 19617.5 GPRESSURE: 1882 -1606.12 -27.664 56.4387 -113.879 -2011.46 23.1246 8.13523 28.618 -2084.96 ENERGY: 1882 213.9880 693.8053 1678.8931 26.4810 -250537.8815 25676.9111 55.5066 0.0000 0.0000 -222192.2964 0.0000 -222192.2964 -222192.2964 0.0000 19577.6736 -1900.8459 601161.1795 19577.6736 -1900.8459 LINE MINIMIZER REDUCING GRADIENT FROM 25325.4 TO 25.3254 PRESSURE: 1883 19647 -4.81741 138.835 -31.2103 19474.2 63.1861 107.91 77.6002 19631 GPRESSURE: 1883 -1615.8 -31.6813 42.7677 -121.374 -1997.54 10.0505 5.22943 8.28365 -2071.92 ENERGY: 1883 222.9023 695.7241 1679.2758 27.5023 -250573.0009 25693.8136 55.4180 0.0000 0.0000 -222198.3648 0.0000 -222198.3648 -222198.3648 0.0000 19584.0928 -1895.0885 601161.1795 19584.0928 -1895.0885 PRESSURE: 1884 19642.8 -8.70319 136.438 -35.1455 19485.5 55.5533 106.038 68.9767 19644.1 GPRESSURE: 1884 -1622.28 -37.0261 29.8372 -130.118 -1983.12 -1.87212 3.04735 -11.1054 -2059.93 ENERGY: 1884 271.7249 712.6240 1680.7784 30.3158 -250589.9767 25719.2132 55.3862 0.0000 0.0000 -222119.9343 0.0000 -222119.9343 -222119.9343 0.0000 19590.7939 -1888.4428 601161.1795 19590.7939 -1888.4428 LINE MINIMIZER BRACKET: DX 0.00188603 0.00188603 DU -6.0684 78.4305 DUDX -25325.4 19019.1 64148.6 PRESSURE: 1885 19649.5 -3.55351 140.103 -29.9244 19469.3 67.1773 108.953 82.016 19625.4 GPRESSURE: 1885 -1611.97 -29.7853 48.5531 -117.999 -2003.5 15.5356 6.40168 16.8908 -2077.33 ENERGY: 1885 214.2276 693.0440 1678.9744 26.8461 -250560.1456 25685.6246 55.4489 0.0000 0.0000 -222205.9800 0.0000 -222205.9800 -222205.9800 0.0000 19581.3690 -1897.5992 601161.1795 19581.3690 -1897.5992 LINE MINIMIZER BRACKET: DX 0.00107947 0.000806565 DU -13.6837 7.61526 DUDX -25325.4 -63.2435 19019.1 PRESSURE: 1886 19649.2 -3.66627 139.957 -30.0412 19469.8 66.7627 108.831 81.5566 19625.9 GPRESSURE: 1886 -1612.37 -29.9611 47.956 -118.321 -2002.91 14.9848 6.27172 16.0279 -2076.78 ENERGY: 1886 214.7667 693.1865 1678.9952 26.8967 -250561.5735 25686.3718 55.4454 0.0000 0.0000 -222205.9112 0.0000 -222205.9112 -222205.9112 0.0000 19581.6430 -1897.3509 601161.1795 19581.6430 -1897.3509 LINE MINIMIZER BRACKET: DX 0.00107947 8.06565e-05 DU -13.6837 0.068876 DUDX -25325.4 -63.2435 1836.38 PRESSURE: 1887 19649.5 -3.56172 140.091 -29.9334 19469.3 67.1376 108.944 81.9712 19625.4 GPRESSURE: 1887 -1612.02 -29.7998 48.497 -118.028 -2003.43 15.482 6.39605 16.8064 -2077.28 ENERGY: 1887 214.2782 693.0570 1678.9764 26.8510 -250560.2974 25685.7032 55.4486 0.0000 0.0000 -222205.9831 0.0000 -222205.9831 -222205.9831 0.0000 19581.3950 -1897.5762 601161.1795 19581.3950 -1897.5762 LINE MINIMIZER BRACKET: DX 8.06565e-06 7.25908e-05 DU -0.00307312 0.0719491 DUDX -63.2435 126.766 1836.38 PRESSURE: 1888 19649.5 -3.55594 140.078 -29.9263 19469.3 67.1405 108.93 81.9734 19625.4 GPRESSURE: 1888 -1612.01 -29.7927 48.4864 -118.017 -2003.45 15.4879 6.38216 16.814 -2077.29 ENERGY: 1888 214.2719 693.0553 1678.9761 26.8504 -250560.3064 25685.6946 55.4486 0.0000 0.0000 -222206.0095 0.0000 -222206.0095 -222206.0095 0.0000 19581.3863 -1897.5832 601161.1795 19581.3863 -1897.5832 LINE MINIMIZER BRACKET: DX 7.05886e-06 1.00679e-06 DU -0.0294692 0.0263961 DUDX -63.2435 103.026 126.766 PRESSURE: 1889 19649.5 -3.54951 140.077 -29.9215 19469.3 67.1421 108.928 81.9771 19625.4 GPRESSURE: 1889 -1612 -29.7892 48.4881 -118.01 -2003.44 15.4899 6.38023 16.8231 -2077.3 ENERGY: 1889 214.2674 693.0542 1678.9759 26.8500 -250560.2719 25685.6878 55.4487 0.0000 0.0000 -222205.9880 0.0000 -222205.9880 -222205.9880 0.0000 19581.3886 -1897.5805 601161.1795 19581.3886 -1897.5805 LINE MINIMIZER BRACKET: DX 7.05886e-07 1.00679e-06 DU -0.0215216 0.0263961 DUDX 86.3184 103.026 126.766 PRESSURE: 1890 19649.5 -3.55618 140.077 -29.9265 19469.3 67.1408 108.93 81.9733 19625.4 GPRESSURE: 1890 -1612.01 -29.793 48.4862 -118.017 -2003.45 15.4883 6.38202 16.8138 -2077.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 214.2719 693.0553 1678.9761 26.8504 -250560.3063 25685.6947 55.4486 0.0000 0.0000 -222206.0093 0.0000 -222206.0093 -222206.0093 0.0000 19581.3863 -1897.5832 601161.1795 19581.3863 -1897.5832 LINE MINIMIZER REDUCING GRADIENT FROM 26594.3 TO 26.5943 PRESSURE: 1891 19672.6 -8.68475 136.182 -35.0668 19470.2 79.2079 105.837 93.2782 19633 GPRESSURE: 1891 -1594.76 -33.5798 39.9378 -125.18 -2004.36 37.7369 7.54743 29.4725 -2066.95 ENERGY: 1891 221.1959 694.2213 1678.7169 27.1480 -250599.3266 25702.2496 55.3875 0.0000 0.0000 -222220.4074 0.0000 -222220.4074 -222220.4074 0.0000 19591.9378 -1888.6925 601161.1795 19591.9378 -1888.6925 PRESSURE: 1892 19700 -14.5516 132.83 -40.9476 19472.5 92.2024 103.287 105.508 19640.7 GPRESSURE: 1892 -1571.13 -38.1271 31.7469 -132.954 -2002.41 60.4008 9.02458 42.6088 -2054.97 ENERGY: 1892 256.4315 708.9086 1679.8620 29.5288 -250617.1096 25728.7308 55.3874 0.0000 0.0000 -222158.2605 0.0000 -222158.2605 -222158.2605 0.0000 19604.4204 -1876.1727 601161.1795 19604.4204 -1876.1727 LINE MINIMIZER BRACKET: DX 0.00195618 0.00195618 DU -14.3981 62.1469 DUDX -26594.3 12023 51577.1 PRESSURE: 1893 19665.1 -7.035 137.344 -33.4139 19469.8 75.3631 106.749 89.6674 19630.6 GPRESSURE: 1893 -1600.71 -32.3455 42.5563 -122.913 -2004.34 30.7798 7.17478 25.4857 -2070.31 ENERGY: 1893 216.0217 692.4116 1678.6443 26.8282 -250589.4779 25696.1301 55.3999 0.0000 0.0000 -222224.0421 0.0000 -222224.0421 -222224.0421 0.0000 19588.4989 -1891.7881 601161.1795 19588.4989 -1891.7881 LINE MINIMIZER BRACKET: DX 0.0013495 0.000606687 DU -18.0328 3.63464 DUDX -26594.3 -52.4006 12023 PRESSURE: 1894 19665.8 -7.20173 137.228 -33.5825 19469.9 75.7386 106.661 90.0221 19630.8 GPRESSURE: 1894 -1600.13 -32.469 42.3015 -123.142 -2004.34 31.47 7.21725 25.8816 -2069.98 ENERGY: 1894 216.4165 692.5337 1678.6454 26.8510 -250590.5210 25696.7004 55.3984 0.0000 0.0000 -222223.9756 0.0000 -222223.9756 -222223.9756 0.0000 19588.8455 -1891.4831 601161.1795 19588.8455 -1891.4831 LINE MINIMIZER BRACKET: DX 0.0013495 6.06687e-05 DU -18.0328 0.0665028 DUDX -26594.3 -52.4006 1150.29 PRESSURE: 1895 19665.1 -7.05432 137.33 -33.4335 19469.8 75.4094 106.738 89.7152 19630.6 GPRESSURE: 1895 -1600.65 -32.3596 42.5326 -122.938 -2004.32 30.8579 7.17494 25.5397 -2070.27 ENERGY: 1895 216.0599 692.4232 1678.6444 26.8304 -250589.5320 25696.1883 55.3997 0.0000 0.0000 -222223.9861 0.0000 -222223.9861 -222223.9861 0.0000 19588.5437 -1891.7478 601161.1795 19588.5437 -1891.7478 LINE MINIMIZER BRACKET: DX 0.0013495 6.06687e-06 DU -18.0328 0.0559634 DUDX -26594.3 -52.4006 67.7155 PRESSURE: 1896 19665.1 -7.03765 137.346 -33.4167 19469.8 75.3656 106.75 89.6699 19630.6 GPRESSURE: 1896 -1600.7 -32.347 42.5588 -122.914 -2004.33 30.7851 7.17679 25.4889 -2070.31 ENERGY: 1896 216.0255 692.4128 1678.6443 26.8284 -250589.4738 25696.1381 55.3999 0.0000 0.0000 -222224.0249 0.0000 -222224.0249 -222224.0249 0.0000 19588.5072 -1891.7809 601161.1795 19588.5072 -1891.7809 LINE MINIMIZER BRACKET: DX 0.0013495 6.06687e-07 DU -18.0328 0.017189 DUDX -26594.3 -52.4006 -40.284 PRESSURE: 1897 19665.1 -7.03522 137.344 -33.4139 19469.8 75.3631 106.749 89.6674 19630.6 GPRESSURE: 1897 -1600.71 -32.3457 42.5563 -122.913 -2004.34 30.7799 7.17491 25.4856 -2070.31 ENERGY: 1897 216.0217 692.4116 1678.6443 26.8282 -250589.4767 25696.1301 55.3999 0.0000 0.0000 -222224.0410 0.0000 -222224.0410 -222224.0410 0.0000 19588.4989 -1891.7880 601161.1795 19588.4989 -1891.7880 LINE MINIMIZER REDUCING GRADIENT FROM 26127.8 TO 26.1278 PRESSURE: 1898 19676.8 4.34551 140.688 -21.9589 19468.8 68.019 110.986 81.5478 19615.7 GPRESSURE: 1898 -1595.92 -16.1865 48.0205 -104.956 -2011.99 26.1047 15.2077 19.0587 -2090.34 ENERGY: 1898 223.1213 700.8289 1678.9881 27.8014 -250630.9004 25717.2460 55.3453 0.0000 0.0000 -222227.5694 0.0000 -222227.5694 -222227.5694 0.0000 19587.1024 -1899.4211 601161.1795 19587.1024 -1899.4211 PRESSURE: 1899 19692.4 14.6924 142.98 -11.5334 19467.6 60.9628 114.172 73.7092 19601.4 GPRESSURE: 1899 -1585.22 -1.49211 52.5671 -88.3111 -2017.87 20.8074 22.2243 12.0694 -2109.05 ENERGY: 1899 275.2270 728.7993 1681.3141 31.5571 -250647.1809 25751.1344 55.3730 0.0000 0.0000 -222123.7760 0.0000 -222123.7760 -222123.7760 0.0000 19587.1523 -1904.0492 601161.1795 19587.1523 -1904.0492 LINE MINIMIZER BRACKET: DX 0.00216367 0.00216367 DU -3.52841 103.793 DUDX -26127.8 22972.3 73206.8 PRESSURE: 1900 19670.9 -0.869254 139.263 -27.2075 19469.4 71.4205 109.144 85.3113 19622.6 GPRESSURE: 1900 -1596.76 -22.382 44.4055 -111.167 -2008.52 28.0701 8.39511 21.5993 -2084.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900 214.2112 694.4598 1678.5754 26.9916 -250614.6782 25705.9429 55.3606 0.0000 0.0000 -222239.1367 0.0000 -222239.1367 -222239.1367 0.0000 19587.6347 -1896.5508 601161.1795 19587.6347 -1896.5508 LINE MINIMIZER BRACKET: DX 0.00115354 0.00101013 DU -15.0957 11.5673 DUDX -26127.8 -92.1915 22972.3 PRESSURE: 1901 19671.5 -0.341734 139.419 -26.6765 19469.3 71.0824 109.342 84.9385 19621.9 GPRESSURE: 1901 -1596.52 -21.6354 44.6644 -110.34 -2008.89 27.8538 8.77372 21.3045 -2085.32 ENERGY: 1901 214.6609 694.9042 1678.5968 27.0448 -250616.5660 25706.9594 55.3582 0.0000 0.0000 -222239.0417 0.0000 -222239.0417 -222239.0417 0.0000 19587.5659 -1896.9114 601161.1795 19587.5659 -1896.9114 LINE MINIMIZER BRACKET: DX 0.00115354 0.000101013 DU -15.0957 0.0949118 DUDX -26127.8 -92.1915 2202.23 PRESSURE: 1902 19671 -0.822164 139.281 -27.162 19469.4 71.3976 109.166 85.2861 19622.5 GPRESSURE: 1902 -1596.74 -22.313 44.4333 -111.096 -2008.55 28.0577 8.43342 21.5858 -2084.47 ENERGY: 1902 214.2518 694.5023 1678.5773 26.9967 -250614.8954 25706.0513 55.3603 0.0000 0.0000 -222239.1557 0.0000 -222239.1557 -222239.1557 0.0000 19587.6253 -1896.5896 601161.1795 19587.6253 -1896.5896 LINE MINIMIZER BRACKET: DX 1.01013e-05 9.09113e-05 DU -0.0190601 0.113972 DUDX -92.1915 137.186 2202.23 PRESSURE: 1903 19671 -0.825116 139.276 -27.1635 19469.3 71.3952 109.162 85.282 19622.5 GPRESSURE: 1903 -1596.74 -22.3183 44.4262 -111.099 -2008.55 28.0556 8.42729 21.5806 -2084.46 ENERGY: 1903 214.2477 694.4980 1678.5771 26.9961 -250614.8641 25706.0399 55.3604 0.0000 0.0000 -222239.1448 0.0000 -222239.1448 -222239.1448 0.0000 19587.6267 -1896.5837 601161.1795 19587.6267 -1896.5837 LINE MINIMIZER BRACKET: DX 1.01013e-06 9.09113e-05 DU -0.0108741 0.113972 DUDX 114.331 137.186 2202.23 PRESSURE: 1904 19671 -0.822185 139.281 -27.162 19469.4 71.3974 109.166 85.2863 19622.5 GPRESSURE: 1904 -1596.74 -22.313 44.4333 -111.096 -2008.55 28.0576 8.43346 21.586 -2084.47 ENERGY: 1904 214.2518 694.5023 1678.5773 26.9967 -250614.8954 25706.0513 55.3603 0.0000 0.0000 -222239.1557 0.0000 -222239.1557 -222239.1557 0.0000 19587.6251 -1896.5898 601161.1795 19587.6251 -1896.5898 LINE MINIMIZER REDUCING GRADIENT FROM 25443.1 TO 25.4431 PRESSURE: 1905 19684.7 -1.9305 147.183 -28.0979 19486.6 74.4828 117.71 87.4769 19648.5 GPRESSURE: 1905 -1587.45 -26.3142 51.6564 -109.431 -1994.12 32.4305 18.4359 20.7975 -2070.39 ENERGY: 1905 225.4870 697.8448 1679.1391 26.6881 -250653.4896 25723.6784 55.2753 0.0000 0.0000 -222245.3769 0.0000 -222245.3769 -222245.3769 0.0000 19606.6007 -1883.9869 601161.1795 19606.6007 -1883.9869 PRESSURE: 1906 19704 -3.70307 154.3 -29.7 19504.5 78.1213 125.467 90.2212 19675.9 GPRESSURE: 1906 -1570.31 -31.0782 58.3797 -108.416 -1976.6 37.0365 27.9233 20.1218 -2053.19 ENERGY: 1906 276.4443 720.6430 1681.2470 28.5562 -250665.6313 25754.8210 55.2629 0.0000 0.0000 -222148.6568 0.0000 -222148.6568 -222148.6568 0.0000 19628.1291 -1866.6995 601161.1795 19628.1291 -1866.6995 LINE MINIMIZER BRACKET: DX 0.00223507 0.00223507 DU -6.22117 96.7201 DUDX -25443.1 20026.4 66707.5 PRESSURE: 1907 19678.1 -1.37794 143.813 -27.6204 19479 73.0609 114.058 86.4472 19637 GPRESSURE: 1907 -1592.34 -24.4867 48.5371 -110.083 -2000.75 30.4646 14.1318 21.1377 -2076.87 ENERGY: 1907 215.6387 693.9941 1678.7041 26.5595 -250639.7365 25714.4236 55.3037 0.0000 0.0000 -222255.1129 0.0000 -222255.1129 -222255.1129 0.0000 19598.0540 -1889.9849 601161.1795 19598.0540 -1889.9849 LINE MINIMIZER BRACKET: DX 0.0012539 0.000981163 DU -15.9572 9.73605 DUDX -25443.1 -81.4624 20026.4 PRESSURE: 1908 19678.8 -1.43513 144.164 -27.6696 19479.8 73.1905 114.437 86.5384 19638.1 GPRESSURE: 1908 -1591.92 -24.6725 48.86 -110.016 -2000.12 30.6483 14.5728 21.0986 -2076.25 ENERGY: 1908 216.2780 694.2102 1678.7343 26.5536 -250641.3350 25715.2315 55.3002 0.0000 0.0000 -222255.0273 0.0000 -222255.0273 -222255.0273 0.0000 19598.8848 -1889.4274 601161.1795 19598.8848 -1889.4274 LINE MINIMIZER BRACKET: DX 0.0012539 9.81163e-05 DU -15.9572 0.0856417 DUDX -25443.1 -81.4624 1917.71 PRESSURE: 1909 19678.2 -1.38187 143.845 -27.6237 19479.1 73.0622 114.092 86.4436 19637.1 GPRESSURE: 1909 -1592.28 -24.5034 48.5683 -110.075 -2000.69 30.4712 14.1675 21.1223 -2076.79 ENERGY: 1909 215.6991 694.0140 1678.7070 26.5587 -250639.8649 25714.5053 55.3033 0.0000 0.0000 -222255.0774 0.0000 -222255.0774 -222255.0774 0.0000 19598.1473 -1889.9184 601161.1795 19598.1473 -1889.9184 LINE MINIMIZER BRACKET: DX 0.0012539 9.81163e-06 DU -15.9572 0.0355387 DUDX -25443.1 -81.4624 118.026 PRESSURE: 1910 19678.2 -1.37322 143.821 -27.615 19479 73.0563 114.067 86.4439 19637 GPRESSURE: 1910 -1592.33 -24.4834 48.5457 -110.075 -2000.75 30.461 14.1405 21.1346 -2076.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 215.6447 693.9961 1678.7044 26.5594 -250639.7674 25714.4280 55.3036 0.0000 0.0000 -222255.1311 0.0000 -222255.1311 -222255.1311 0.0000 19598.0597 -1889.9818 601161.1795 19598.0597 -1889.9818 LINE MINIMIZER BRACKET: DX 9.81163e-07 8.83047e-06 DU -0.0181938 0.0537326 DUDX -81.4624 -61.6428 118.026 PRESSURE: 1911 19678.2 -1.38246 143.817 -27.6254 19479 73.0545 114.063 86.4406 19637 GPRESSURE: 1911 -1592.32 -24.4974 48.541 -110.083 -2000.74 30.4604 14.1366 21.1291 -2076.85 ENERGY: 1911 215.6501 693.9979 1678.7047 26.5593 -250639.7597 25714.4369 55.3036 0.0000 0.0000 -222255.1073 0.0000 -222255.1073 -222255.1073 0.0000 19598.0718 -1889.9726 601161.1795 19598.0718 -1889.9726 LINE MINIMIZER BRACKET: DX 9.81163e-07 8.83047e-07 DU -0.0181938 0.0238438 DUDX -81.4624 -61.6428 -43.6511 PRESSURE: 1912 19678.2 -1.37318 143.821 -27.6151 19479 73.0564 114.067 86.4435 19637 GPRESSURE: 1912 -1592.33 -24.4833 48.5454 -110.075 -2000.75 30.461 14.1405 21.1342 -2076.86 ENERGY: 1912 215.6447 693.9961 1678.7044 26.5594 -250639.7674 25714.4280 55.3036 0.0000 0.0000 -222255.1311 0.0000 -222255.1311 -222255.1311 0.0000 19598.0596 -1889.9819 601161.1795 19598.0596 -1889.9819 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 27007.5 TO 27.0075 PRESSURE: 1913 19693.4 -12.1092 108.383 -38.3339 19443.5 79.232 78.6111 93.1034 19588.9 GPRESSURE: 1913 -1574.36 -39.3858 1.68463 -120.548 -2042.93 45.4566 -23.7553 35.2543 -2120.7 ENERGY: 1913 368.7882 721.3709 1681.1253 29.7039 -250658.9445 25706.4332 55.3930 0.0000 0.0000 -222096.1300 0.0000 -222096.1300 -222096.1300 0.0000 19575.2902 -1912.6634 601161.1795 19575.2902 -1912.6634 LINE MINIMIZER BRACKET: DX 0 0.00377476 DU 0 159.001 DUDX -27007.5 -27007.5 111163 PRESSURE: 1914 19684.2 -3.42503 137.752 -29.6643 19474.7 73.7499 107.993 87.2318 19630.7 GPRESSURE: 1914 -1585.3 -27.3152 40.1411 -112.018 -2005.97 33.0556 7.50366 23.5797 -2081.48 ENERGY: 1914 214.8103 691.1284 1678.6553 26.3431 -250643.7617 25712.4338 55.2900 0.0000 0.0000 -222265.1008 0.0000 -222265.1008 -222265.1008 0.0000 19596.5517 -1890.9163 601161.1795 19596.5517 -1890.9163 LINE MINIMIZER BRACKET: DX 0.00073736 0.0030374 DU -9.96964 168.971 DUDX -27007.5 10.9197 111163 LINE MINIMIZER REDUCING GRADIENT FROM 21922.5 TO 21.9225 PRESSURE: 1915 19638.5 -24.4937 142.753 -50.5586 19438.6 78.9603 112.509 92.8402 19634.5 GPRESSURE: 1915 -1630.46 -59.7957 40.8943 -136.442 -2047.32 36.8449 6.2478 34.8214 -2083.62 ENERGY: 1915 310.1347 736.1605 1685.4349 38.1743 -250699.1575 25695.3507 55.3950 0.0000 0.0000 -222178.5073 0.0000 -222178.5073 -222178.5073 0.0000 19570.5632 -1920.4640 601161.1795 19570.5632 -1920.4640 LINE MINIMIZER BRACKET: DX 0 0.00598214 DU 0 86.5934 DUDX -21922.5 -21922.5 50704.5 PRESSURE: 1916 19672.5 -9.35787 139.899 -35.5448 19465.6 74.8467 109.995 88.4473 19633.7 GPRESSURE: 1916 -1596.73 -36.4944 40.8847 -118.734 -2016.34 33.9948 7.69865 26.7803 -2079.11 ENERGY: 1916 218.8252 692.6123 1679.1766 27.4489 -250662.9359 25704.7933 55.2719 0.0000 0.0000 -222284.8077 0.0000 -222284.8077 -222284.8077 0.0000 19590.6214 -1897.3923 601161.1795 19590.6214 -1897.3923 LINE MINIMIZER BRACKET: DX 0.00180153 0.00418061 DU -19.7069 106.3 DUDX -21922.5 33.8717 50704.5 PRESSURE: 1917 19673.7 -8.7406 139.703 -34.9325 19466.6 74.7338 109.813 88.3228 19633.5 GPRESSURE: 1917 -1595.49 -35.5419 40.8246 -118.025 -2015.22 33.9052 7.69244 26.4682 -2079.23 ENERGY: 1917 217.4627 691.9956 1679.0637 27.2456 -250661.0993 25705.4595 55.2718 0.0000 0.0000 -222284.6004 0.0000 -222284.6004 -222284.6004 0.0000 19591.2913 -1896.6477 601161.1795 19591.2913 -1896.6477 LINE MINIMIZER BRACKET: DX 0.000180153 0.00418061 DU -0.207291 106.3 DUDX -2160.8 33.8717 50704.5 PRESSURE: 1918 19672.6 -9.29229 139.879 -35.4787 19465.7 74.8417 109.976 88.4419 19633.7 GPRESSURE: 1918 -1596.59 -36.3945 40.8747 -118.656 -2016.22 33.9931 7.69649 26.7582 -2079.12 ENERGY: 1918 218.6793 692.5459 1679.1647 27.4276 -250662.7378 25704.8616 55.2719 0.0000 0.0000 -222284.7868 0.0000 -222284.7868 -222284.7868 0.0000 19590.6951 -1897.3106 601161.1795 19590.6951 -1897.3106 LINE MINIMIZER BRACKET: DX 1.80153e-05 0.00418061 DU -0.0209201 106.3 DUDX -185.512 33.8717 50704.5 PRESSURE: 1919 19672.5 -9.3538 139.897 -35.5401 19465.6 74.8453 109.994 88.4452 19633.7 GPRESSURE: 1919 -1596.72 -36.486 40.8858 -118.728 -2016.34 33.9937 7.69938 26.7776 -2079.1 ENERGY: 1919 218.8105 692.6056 1679.1754 27.4468 -250662.9151 25704.7980 55.2719 0.0000 0.0000 -222284.8070 0.0000 -222284.8070 -222284.8070 0.0000 19590.6271 -1897.3855 601161.1795 19590.6271 -1897.3855 LINE MINIMIZER BRACKET: DX 1.80153e-06 0.00418061 DU -0.000730579 106.3 DUDX 11.9169 33.8717 50704.5 PRESSURE: 1920 19672.5 -9.35839 139.899 -35.5451 19465.6 74.8477 109.995 88.4469 19633.7 GPRESSURE: 1920 -1595.84 -35.2433 38.2698 -118.267 -2013.06 34.552 5.69463 25.8027 -2077.88 TIMING: 1920 CPU: 6.65175, 0.00329959/step Wall: 6.65175, 0.00329959/step, 7.33242e-05 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 218.8252 692.6123 1679.1766 27.4489 -250662.9399 25704.7932 55.2719 0.0000 0.0000 -222284.8119 0.0000 -222284.8119 -222284.8119 0.0000 19590.6205 -1895.5929 601161.1795 19590.6205 -1895.5929 LINE MINIMIZER REDUCING GRADIENT FROM 43879 TO 43.879 PRESSURE: 1921 19653.8 -3.77065 141.596 -29.7685 19469.7 64.1743 111.955 77.9939 19599.7 GPRESSURE: 1921 -1611.99 -31.1453 46.9898 -103.805 -2017.84 4.76557 -1.23098 11.1126 -2134.92 ENERGY: 1921 275.6632 716.4888 1681.9414 30.6836 -250720.3937 25694.1849 55.3194 0.0000 0.0000 -222266.1124 0.0000 -222266.1124 -222266.1124 0.0000 19574.4008 -1921.5830 601161.1795 19574.4008 -1921.5830 LINE MINIMIZER BRACKET: DX 0 0.00340463 DU 0 18.6994 DUDX -43879 -43879 54764.7 PRESSURE: 1922 19665.1 -6.06521 141.145 -32.1683 19469 69.8934 111.357 83.5924 19619.7 GPRESSURE: 1922 -1602.07 -32.6601 42.5749 -111.047 -2013.4 21.4027 3.11478 19.3067 -2101.56 ENERGY: 1922 219.4255 694.2772 1679.7111 27.9185 -250691.7261 25697.1858 55.2618 0.0000 0.0000 -222317.9462 0.0000 -222317.9462 -222317.9462 0.0000 19584.5932 -1905.6784 601161.1795 19584.5932 -1905.6784 LINE MINIMIZER BRACKET: DX 0.00151294 0.00189169 DU -33.1343 51.8338 DUDX -43879 -13.3194 54764.7 LINE MINIMIZER REDUCING GRADIENT FROM 50100.7 TO 50.1007 PRESSURE: 1923 19673.5 -12.9747 155.165 -38.874 19441.9 93.2191 125.912 107.433 19645.5 GPRESSURE: 1923 -1610.34 -41.4322 63.782 -105.964 -2062.37 49.4307 25.0469 52.4096 -2083.66 ENERGY: 1923 301.2501 730.9015 1680.4696 27.5054 -250743.6036 25691.1062 55.3892 0.0000 0.0000 -222256.9816 0.0000 -222256.9816 -222256.9816 0.0000 19586.9612 -1918.7873 601161.1795 19586.9612 -1918.7873 LINE MINIMIZER BRACKET: DX 0 0.00296124 DU 0 60.9646 DUDX -50100.7 -50100.7 91119.8 PRESSURE: 1924 19668.4 -7.79714 146.244 -33.8249 19463 75.8804 116.648 89.7608 19630 GPRESSURE: 1924 -1604.61 -34.8003 50.5075 -108.268 -2027.06 30.2315 11.3345 29.9585 -2093.05 ENERGY: 1924 217.3807 698.1669 1679.4593 26.8974 -250713.4978 25692.0775 55.2839 0.0000 0.0000 -222344.2320 0.0000 -222344.2320 -222344.2320 0.0000 19587.1258 -1908.2398 601161.1795 19587.1258 -1908.2398 LINE MINIMIZER BRACKET: DX 0.0010494 0.00191184 DU -26.2858 87.2504 DUDX -50100.7 22.4365 91119.8 LINE MINIMIZER REDUCING GRADIENT FROM 49688.9 TO 49.6889 PRESSURE: 1925 19674.8 2.64621 125.506 -23.3061 19474.3 73.6256 96.3206 88.1257 19621.3 GPRESSURE: 1925 -1609.16 -29.3638 26.7971 -95.7262 -2022.89 32.2174 -9.93731 33.4132 -2109.38 ENERGY: 1925 242.4999 702.3284 1680.2105 27.0895 -250752.6426 25690.9548 55.3614 0.0000 0.0000 -222354.1982 0.0000 -222354.1982 -222354.1982 0.0000 19590.1593 -1913.8103 601161.1795 19590.1593 -1913.8103 PRESSURE: 1926 19680.8 10.3425 104.45 -15.5318 19471.3 77.4946 75.6739 92.6152 19609.7 GPRESSURE: 1926 -1614.44 -27.7456 2.71465 -86.9882 -2034.86 37.1659 -32.0091 40.1611 -2130.34 ENERGY: 1926 382.1765 742.3396 1684.2600 32.5094 -250777.2859 25702.4351 55.5360 0.0000 0.0000 -222178.0293 0.0000 -222178.0293 -222178.0293 0.0000 19587.2679 -1926.5471 601161.1795 19587.2679 -1926.5471 LINE MINIMIZER BRACKET: DX 0.00207714 0.00207714 DU -9.96615 176.169 DUDX -49688.9 39966.1 128957 PRESSURE: 1927 19672 -1.68856 134.803 -27.6759 19471 73.8823 105.433 88.105 19625.5 GPRESSURE: 1927 -1607.05 -31.3268 37.4553 -100.887 -2022.8 30.9778 -0.317536 31.5068 -2101.47 ENERGY: 1927 217.2683 695.9409 1679.4539 26.3181 -250736.9369 25689.8624 55.3148 0.0000 0.0000 -222372.7787 0.0000 -222372.7787 -222372.7787 0.0000 19589.5226 -1910.4425 601161.1795 19589.5226 -1910.4425 LINE MINIMIZER BRACKET: DX 0.00114989 0.00092725 DU -28.5467 18.5805 DUDX -49688.9 -40.2669 39966.1 LINE MINIMIZER REDUCING GRADIENT FROM 43142 TO 43.142 PRESSURE: 1928 19660 -11.6456 144.085 -37.6671 19440.9 71.6873 114.851 86.4498 19614.7 GPRESSURE: 1928 -1622.54 -46.8101 53.4557 -119.318 -2052.16 19.0731 8.08933 27.9924 -2119.41 ENERGY: 1928 279.2190 711.1146 1680.0667 29.4992 -250787.1375 25696.2713 55.4133 0.0000 0.0000 -222335.5533 0.0000 -222335.5533 -222335.5533 0.0000 19571.8623 -1931.3678 601161.1795 19571.8623 -1931.3678 LINE MINIMIZER BRACKET: DX 0 0.00276739 DU 0 37.2253 DUDX -43142 -43142 69998.4 PRESSURE: 1929 19668 -4.8212 138.175 -30.8222 19461.9 71.3749 108.859 85.8033 19623 GPRESSURE: 1929 -1612.31 -36.442 43.527 -107.087 -2031.37 25.4477 2.85626 29.1619 -2105.94 ENERGY: 1929 216.9785 693.8485 1679.2338 26.9728 -250758.2926 25690.3284 55.3277 0.0000 0.0000 -222395.6029 0.0000 -222395.6029 -222395.6029 0.0000 19584.3068 -1916.5386 601161.1795 19584.3068 -1916.5386 LINE MINIMIZER BRACKET: DX 0.00105481 0.00171258 DU -22.8243 60.0496 DUDX -43142 -3.59172 69998.4 LINE MINIMIZER REDUCING GRADIENT FROM 38591 TO 38.591 PRESSURE: 1930 19651 2.72895 142.112 -23.4096 19463.8 71.3068 112.59 86.0905 19595.7 GPRESSURE: 1930 -1629.54 -31.2213 51.5187 -93.3688 -2019.09 22.6525 3.41523 20.4487 -2139.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 284.6564 710.2464 1680.0390 31.5003 -250815.5500 25700.6145 55.4297 0.0000 0.0000 -222353.0638 0.0000 -222353.0638 -222353.0638 0.0000 19570.1781 -1929.2809 601161.1795 19570.1781 -1929.2809 LINE MINIMIZER BRACKET: DX 0 0.00309255 DU 0 42.5392 DUDX -38591 -38591 65892.4 PRESSURE: 1931 19662.2 -1.35188 139.317 -27.4032 19464.6 69.6607 109.924 84.2201 19615.3 GPRESSURE: 1931 -1617.99 -33.7145 46.4131 -101.247 -2024.59 23.5667 3.0001 25.1192 -2115.26 ENERGY: 1931 217.9406 692.0394 1678.8409 27.6803 -250781.5387 25692.1360 55.3411 0.0000 0.0000 -222417.5605 0.0000 -222417.5605 -222417.5605 0.0000 19580.6977 -1919.2816 601161.1795 19580.6977 -1919.2816 LINE MINIMIZER BRACKET: DX 0.00113995 0.0019526 DU -21.9575 64.4967 DUDX -38591 33.4174 65892.4 LINE MINIMIZER REDUCING GRADIENT FROM 37069.3 TO 37.0693 PRESSURE: 1932 19658.7 -4.12188 129.151 -30.3095 19423.6 76.8177 99.8443 91.9757 19630.6 GPRESSURE: 1932 -1629.37 -39.0276 32.5662 -100.409 -2069.17 29.5723 -0.815098 41.7496 -2102.73 ENERGY: 1932 278.0024 713.1865 1679.5835 28.5273 -250834.1647 25702.7003 55.4765 0.0000 0.0000 -222376.6882 0.0000 -222376.6882 -222376.6882 0.0000 19570.9851 -1933.7575 601161.1795 19570.9851 -1933.7575 LINE MINIMIZER BRACKET: DX 0 0.00303472 DU 0 40.8723 DUDX -37069.3 -37069.3 63876 PRESSURE: 1933 19661.8 -1.9995 135.525 -28.1003 19451.8 71.0792 106.163 85.8586 19622.4 GPRESSURE: 1933 -1621.31 -35.2573 41.3272 -100.47 -2038.65 25.2453 1.63526 30.6363 -2108.53 ENERGY: 1933 217.3793 692.0561 1678.5967 27.3119 -250802.9900 25694.1131 55.3670 0.0000 0.0000 -222438.1659 0.0000 -222438.1659 -222438.1659 0.0000 19578.6286 -1922.8310 601161.1795 19578.6286 -1922.8310 LINE MINIMIZER BRACKET: DX 0.00111298 0.00192173 DU -20.6055 61.4778 DUDX -37069.3 8.874 63876 LINE MINIMIZER REDUCING GRADIENT FROM 33446 TO 33.446 PRESSURE: 1934 19670.7 0.221868 137.315 -25.8033 19495.1 68.3692 108.079 83.529 19610.8 GPRESSURE: 1934 -1623.04 -44.4598 37.1578 -96.5476 -2001.89 23.8895 1.36442 15.6971 -2152.24 ENERGY: 1934 278.7993 716.8096 1680.7281 26.1986 -250855.3762 25706.3530 55.4958 0.0000 0.0000 -222390.9919 0.0000 -222390.9919 -222390.9919 0.0000 19592.2139 -1925.7245 601161.1795 19592.2139 -1925.7245 LINE MINIMIZER BRACKET: DX 0 0.0033007 DU 0 47.1741 DUDX -33446 -33446 61734.1 PRESSURE: 1935 19665.4 -1.35976 136.089 -27.434 19469.8 68.8382 106.771 83.7515 19619.4 GPRESSURE: 1935 -1621.32 -38.3732 39.94 -98.9939 -2022.73 24.4288 1.59817 25.0114 -2121.79 ENERGY: 1935 215.9570 693.4476 1678.7590 26.1860 -250823.7377 25696.5576 55.3892 0.0000 0.0000 -222457.4413 0.0000 -222457.4413 -222457.4413 0.0000 19584.8485 -1921.9486 601161.1795 19584.8485 -1921.9486 LINE MINIMIZER BRACKET: DX 0.00115626 0.00214444 DU -19.2754 66.4495 DUDX -33446 -4.06745 61734.1 LINE MINIMIZER REDUCING GRADIENT FROM 31342.5 TO 31.3425 PRESSURE: 1936 19663.3 -9.36546 132.674 -35.1649 19423.8 52.5264 103.71 67.4797 19653.5 GPRESSURE: 1936 -1625.98 -48.4142 40.8162 -112.907 -2085.13 -1.98009 -4.11186 13.4412 -2090.39 ENERGY: 1936 261.0000 709.6762 1680.0928 26.7846 -250874.2283 25705.6813 55.4278 0.0000 0.0000 -222435.5655 0.0000 -222435.5655 -222435.5655 0.0000 19580.1855 -1933.8336 601161.1795 19580.1855 -1933.8336 LINE MINIMIZER BRACKET: DX 0 0.00295478 DU 0 21.8758 DUDX -31342.5 -31342.5 46107.8 PRESSURE: 1937 19664.8 -4.35635 134.688 -30.3204 19453.5 61.069 105.513 75.997 19633.7 GPRESSURE: 1937 -1622.94 -42.0709 40.517 -104.248 -2045.63 13.2175 -0.530777 19.7853 -2107.76 ENERGY: 1937 216.5645 694.6708 1678.8946 25.8475 -250846.2528 25698.7135 55.3924 0.0000 0.0000 -222476.1695 0.0000 -222476.1695 -222476.1695 0.0000 19583.9982 -1925.4438 601161.1795 19583.9982 -1925.4438 LINE MINIMIZER BRACKET: DX 0.00119509 0.00175969 DU -18.7281 40.604 DUDX -31342.5 0.00224596 46107.8 LINE MINIMIZER REDUCING GRADIENT FROM 33583.1 TO 33.5831 PRESSURE: 1938 19675.3 -1.7696 127.85 -27.4311 19487.4 80.3223 99.2491 95.2694 19612.3 GPRESSURE: 1938 -1611.85 -36.6233 39.3042 -100.117 -2004.33 41.9259 -9.83271 38.8675 -2144.3 ENERGY: 1938 243.6534 701.6768 1679.1371 27.7395 -250884.4745 25706.2324 55.3798 0.0000 0.0000 -222470.6556 0.0000 -222470.6556 -222470.6556 0.0000 19591.6500 -1920.1603 601161.1795 19591.6500 -1920.1603 LINE MINIMIZER BRACKET: DX 0 0.00210691 DU 0 5.5139 DUDX -33583.1 -33583.1 38716.7 PRESSURE: 1939 19669.8 -2.84027 131.345 -28.6641 19471.3 68.946 102.437 83.8826 19624.1 GPRESSURE: 1939 -1617.72 -39.1726 39.9444 -101.969 -2024.4 25.9301 -4.85497 28.0429 -2123.72 ENERGY: 1939 216.7766 694.2232 1678.7393 26.3698 -250865.3201 25701.2753 55.3760 0.0000 0.0000 -222492.5599 0.0000 -222492.5599 -222492.5599 0.0000 19588.3986 -1921.9461 601161.1795 19588.3986 -1921.9461 LINE MINIMIZER BRACKET: DX 0.000977298 0.00112961 DU -16.3904 21.9043 DUDX -33583.1 18.4602 38716.7 LINE MINIMIZER REDUCING GRADIENT FROM 27521.9 TO 27.5219 PRESSURE: 1940 19653.2 -28.8199 125.727 -54.2399 19432.1 44.9356 97.7788 59.8304 19646.1 GPRESSURE: 1940 -1640.32 -66.2802 32.8026 -134.569 -2074.95 -21.8605 3.27518 12.9282 -2099.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 291.1487 713.9753 1679.6638 30.0083 -250915.3439 25718.9187 55.3844 0.0000 0.0000 -222426.2447 0.0000 -222426.2447 -222426.2447 0.0000 19577.1594 -1938.2464 601161.1795 19577.1594 -1938.2464 LINE MINIMIZER BRACKET: DX 0 0.0036578 DU 0 66.3152 DUDX -27521.9 -27521.9 63879.3 PRESSURE: 1941 19665.7 -9.89447 129.524 -35.5961 19462.4 60.5667 100.905 75.4903 19631.5 GPRESSURE: 1941 -1625.03 -47.254 39.1256 -112.171 -2037.5 8.87567 0.708526 22.4996 -2118.08 ENERGY: 1941 215.7857 693.6279 1678.5199 26.7904 -250882.7166 25704.8596 55.3572 0.0000 0.0000 -222507.7758 0.0000 -222507.7758 -222507.7758 0.0000 19586.5160 -1926.8723 601161.1795 19586.5160 -1926.8723 LINE MINIMIZER BRACKET: DX 0.00110258 0.00255522 DU -15.2159 81.5311 DUDX -27521.9 -2.40132 63879.3 LINE MINIMIZER REDUCING GRADIENT FROM 25537 TO 25.537 PRESSURE: 1942 19648.9 0.406163 132.86 -25.1689 19478.8 82.4072 105.033 97.2042 19601.8 GPRESSURE: 1942 -1644.69 -31.6984 44.4968 -101.878 -2025.4 45.5641 3.85202 42.8047 -2165.26 ENERGY: 1942 248.2074 705.8366 1680.0278 29.3291 -250926.8726 25721.5099 55.3835 0.0000 0.0000 -222486.5783 0.0000 -222486.5783 -222486.5783 0.0000 19576.5130 -1945.1152 601161.1795 19576.5130 -1945.1152 LINE MINIMIZER BRACKET: DX 0 0.00307762 DU 0 21.1975 DUDX -25537 -25537 39015.1 PRESSURE: 1943 19659.6 -5.67725 130.887 -31.3291 19470.7 68.3586 102.58 83.2329 19620.4 GPRESSURE: 1943 -1632.22 -40.8838 41.3067 -107.859 -2030.82 22.9826 2.02321 30.1815 -2135.3 ENERGY: 1943 214.0121 693.0253 1678.7034 27.1549 -250901.6362 25710.2035 55.3534 0.0000 0.0000 -222523.1836 0.0000 -222523.1836 -222523.1836 0.0000 19583.5743 -1932.7794 601161.1795 19583.5743 -1932.7794 LINE MINIMIZER BRACKET: DX 0.00121194 0.00186569 DU -15.4078 36.6053 DUDX -25537 -0.145323 39015.1 LINE MINIMIZER REDUCING GRADIENT FROM 24704.6 TO 24.7046 PRESSURE: 1944 19676.3 -20.3643 131.122 -46.0414 19462.5 51.607 103.26 66.339 19626.2 GPRESSURE: 1944 -1611.46 -54.1517 37.7747 -119.529 -2052.44 -4.37132 1.25064 9.52949 -2130.86 ENERGY: 1944 253.5122 702.7398 1679.9700 28.7207 -250945.0582 25723.6196 55.3867 0.0000 0.0000 -222501.1091 0.0000 -222501.1091 -222501.1091 0.0000 19588.2964 -1931.5868 601161.1795 19588.2964 -1931.5868 LINE MINIMIZER BRACKET: DX 0 0.00288577 DU 0 22.0745 DUDX -24704.6 -24704.6 40046.9 PRESSURE: 1945 19666.6 -11.271 131.152 -36.9317 19469.4 61.4693 103.014 76.2888 19623.1 GPRESSURE: 1945 -1623.66 -45.963 40.1513 -112.331 -2037.23 12.2592 1.94857 22.0349 -2132.59 ENERGY: 1945 214.6828 692.1549 1678.8763 27.3148 -250919.5550 25714.3278 55.3530 0.0000 0.0000 -222536.8454 0.0000 -222536.8454 -222536.8454 0.0000 19586.3684 -1931.1586 601161.1795 19586.3684 -1931.1586 LINE MINIMIZER BRACKET: DX 0.00110175 0.00178403 DU -13.6618 35.7363 DUDX -24704.6 -15.7636 40046.9 LINE MINIMIZER REDUCING GRADIENT FROM 23136.4 TO 23.1364 PRESSURE: 1946 19664.8 -12.8478 124.609 -38.6289 19489.1 66.6678 96.5423 81.5917 19633.2 GPRESSURE: 1946 -1631.12 -38.7919 30.0934 -103.313 -2022.91 15.5583 -3.38403 24.3829 -2131.49 ENERGY: 1946 240.7424 698.1793 1680.2984 27.7770 -250961.6698 25725.6602 55.3530 0.0000 0.0000 -222533.6596 0.0000 -222533.6596 -222533.6596 0.0000 19595.6946 -1928.5084 601161.1795 19595.6946 -1928.5084 LINE MINIMIZER BRACKET: DX 0 0.00284277 DU 0 3.18576 DUDX -23136.4 -23136.4 25324.4 PRESSURE: 1947 19666.1 -11.7695 128.069 -37.4871 19480.1 63.6314 99.9646 78.5013 19628.3 GPRESSURE: 1947 -1626.87 -42.3078 35.3643 -107.792 -2029.19 13.6083 -0.607128 22.9416 -2131.49 ENERGY: 1947 216.6287 691.3944 1679.2086 27.0475 -250940.9219 25718.7834 55.3422 0.0000 0.0000 -222552.5170 0.0000 -222552.5170 -222552.5170 0.0000 19591.4941 -1929.1809 601161.1795 19591.4941 -1929.1809 LINE MINIMIZER BRACKET: DX 0.00135572 0.00148705 DU -15.6716 18.8574 DUDX -23136.4 -31.589 25324.4 PRESSURE: 1948 19666 -11.8402 127.724 -37.5654 19481.1 63.9073 99.6233 78.7828 19628.8 GPRESSURE: 1948 -1627.26 -41.9186 34.8326 -107.311 -2028.45 13.7852 -0.889232 23.0717 -2131.44 ENERGY: 1948 218.0037 691.7160 1679.2833 27.0719 -250943.1491 25719.3763 55.3422 0.0000 0.0000 -222552.3556 0.0000 -222552.3556 -222552.3556 0.0000 19591.9768 -1929.0492 601161.1795 19591.9768 -1929.0492 LINE MINIMIZER BRACKET: DX 0.00135572 0.000148705 DU -15.6716 0.161369 DUDX -23136.4 -31.589 2503.5 PRESSURE: 1949 19666.1 -11.7616 128.03 -37.4815 19480.2 63.6559 99.9259 78.5275 19628.3 GPRESSURE: 1949 -1626.9 -42.2501 35.3043 -107.734 -2029.12 13.6238 -0.639182 22.9515 -2131.48 ENERGY: 1949 216.7559 691.4230 1679.2157 27.0495 -250941.1529 25718.8362 55.3422 0.0000 0.0000 -222552.5304 0.0000 -222552.5304 -222552.5304 0.0000 19591.5406 -1929.1697 601161.1795 19591.5406 -1929.1697 LINE MINIMIZER BRACKET: DX 1.48705e-05 0.000133835 DU -0.0134323 0.174801 DUDX -31.589 221.955 2503.5 PRESSURE: 1950 19666.1 -11.7664 128.038 -37.4859 19480.2 63.6555 99.9348 78.5252 19628.3 GPRESSURE: 1950 -1626.91 -42.2601 35.3151 -107.745 -2029.13 13.6249 -0.63215 22.9533 -2131.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950 216.7431 691.4201 1679.2150 27.0493 -250941.1308 25718.8308 55.3422 0.0000 0.0000 -222552.5304 0.0000 -222552.5304 -222552.5304 0.0000 19591.5333 -1929.1732 601161.1795 19591.5333 -1929.1732 LINE MINIMIZER BRACKET: DX 1.48705e-06 0.000133835 DU -7.08682e-05 0.174801 DUDX 196.51 221.955 2503.5 PRESSURE: 1951 19666.1 -11.7614 128.03 -37.4815 19480.2 63.6559 99.926 78.5278 19628.3 GPRESSURE: 1951 -1626.9 -42.2498 35.3041 -107.734 -2029.12 13.6238 -0.639052 22.9519 -2131.48 ENERGY: 1951 216.7559 691.4230 1679.2157 27.0495 -250941.1529 25718.8362 55.3422 0.0000 0.0000 -222552.5305 0.0000 -222552.5305 -222552.5305 0.0000 19591.5407 -1929.1697 601161.1795 19591.5407 -1929.1697 LINE MINIMIZER REDUCING GRADIENT FROM 24982.9 TO 24.9829 PRESSURE: 1952 19669.7 -20.7993 130.371 -46.7887 19477.8 63.6256 102.62 78.9762 19640.2 GPRESSURE: 1952 -1635.2 -45.8863 36.8478 -114.677 -2038.62 12.7814 5.70323 23.4487 -2120.58 ENERGY: 1952 248.4413 708.0806 1680.3159 26.6572 -250986.2477 25736.1585 55.3672 0.0000 0.0000 -222531.2272 0.0000 -222531.2272 -222531.2272 0.0000 19595.8625 -1931.4676 601161.1795 19595.8625 -1931.4676 LINE MINIMIZER BRACKET: DX 0 0.00296107 DU 0 21.3033 DUDX -24982.9 -24982.9 39414.8 PRESSURE: 1953 19668.3 -14.6507 128.995 -40.4754 19480.8 63.3214 101.027 78.3791 19633.3 GPRESSURE: 1953 -1629.45 -43.0645 35.9489 -109.854 -2031.24 13.2709 1.85844 23.1561 -2126.17 ENERGY: 1953 214.9216 693.2532 1679.2583 26.3126 -250960.3216 25724.3687 55.3367 0.0000 0.0000 -222566.8706 0.0000 -222566.8706 -222566.8706 0.0000 19594.1425 -1928.9522 601161.1795 19594.1425 -1928.9522 LINE MINIMIZER BRACKET: DX 0.00114951 0.00181157 DU -14.3402 35.6434 DUDX -24982.9 -19.2662 39414.8 LINE MINIMIZER REDUCING GRADIENT FROM 21943.2 TO 21.9432 PRESSURE: 1954 19664 -11.1543 127.087 -37.4395 19487.5 65.2018 99.9419 80.6004 19641.5 GPRESSURE: 1954 -1637.97 -37.1632 36.5542 -110.918 -2022.25 19.0062 1.38868 15.1894 -2122.39 ENERGY: 1954 246.8622 705.1535 1680.1029 27.7234 -251005.2043 25742.0228 55.3853 0.0000 0.0000 -222547.9542 0.0000 -222547.9542 -222547.9542 0.0000 19597.6698 -1927.5393 601161.1795 19597.6698 -1927.5393 LINE MINIMIZER BRACKET: DX 0 0.00325484 DU 0 18.9164 DUDX -21943.2 -21943.2 33608.8 PRESSURE: 1955 19667.2 -12.5762 127.995 -38.5813 19485 63.7088 100.352 78.9013 19637.1 GPRESSURE: 1955 -1632.24 -40.1042 35.9568 -109.638 -2026.17 15.4809 1.47435 20.0234 -2123.27 ENERGY: 1955 213.9240 693.8343 1679.1349 26.1855 -250979.7119 25730.2702 55.3423 0.0000 0.0000 -222581.0206 0.0000 -222581.0206 -222581.0206 0.0000 19596.4258 -1927.2273 601161.1795 19596.4258 -1927.2273 LINE MINIMIZER BRACKET: DX 0.00128664 0.00196819 DU -14.1499 33.0664 DUDX -21943.2 16.5744 33608.8 LINE MINIMIZER REDUCING GRADIENT FROM 24591.8 TO 24.5918 PRESSURE: 1956 19681.5 -14.1334 114.313 -40.7903 19453.1 55.1148 88.2292 70.4672 19637.9 GPRESSURE: 1956 -1623.87 -47.1217 22.0055 -110.245 -2061 -3.47779 -11.1233 10.4856 -2124.42 ENERGY: 1956 270.1941 704.8514 1680.4476 30.2679 -251034.1647 25753.4839 55.3578 0.0000 0.0000 -222539.5621 0.0000 -222539.5621 -222539.5621 0.0000 19590.8180 -1936.4296 601161.1795 19590.8180 -1936.4296 LINE MINIMIZER BRACKET: DX 0 0.00352493 DU 0 41.4585 DUDX -24591.8 -24591.8 48137.2 PRESSURE: 1957 19672.6 -12.2582 123.254 -38.4846 19476.4 60.1287 96.1383 75.3743 19638.1 GPRESSURE: 1957 -1628.91 -41.7115 31.1252 -109.113 -2035.79 9.01456 -2.92248 16.8174 -2121.91 ENERGY: 1957 215.4816 691.2289 1679.1307 26.9422 -251000.4600 25736.6660 55.3295 0.0000 0.0000 -222595.6810 0.0000 -222595.6810 -222595.6810 0.0000 19595.6663 -1928.8699 601161.1795 19595.6663 -1928.8699 LINE MINIMIZER BRACKET: DX 0.00119225 0.00233268 DU -14.6604 56.1189 DUDX -24591.8 -6.98902 48137.2 LINE MINIMIZER REDUCING GRADIENT FROM 23590.7 TO 23.5907 PRESSURE: 1958 19680.9 -15.9147 136.257 -42.465 19481.3 74.3958 110.157 89.7748 19641.3 GPRESSURE: 1958 -1628.04 -43.9367 56.2032 -117.894 -2028.79 29.5452 11.6498 37.3949 -2132.69 ENERGY: 1958 258.5669 706.7941 1680.5258 29.1107 -251050.4124 25754.1029 55.2812 0.0000 0.0000 -222566.0308 0.0000 -222566.0308 -222566.0308 0.0000 19601.1701 -1929.8419 601161.1795 19601.1701 -1929.8419 LINE MINIMIZER BRACKET: DX 0 0.00321049 DU 0 29.6502 DUDX -23590.7 -23590.7 42064.4 PRESSURE: 1959 19675.9 -13.2517 127.823 -39.5946 19480.4 64.3137 101.072 79.6066 19639.9 GPRESSURE: 1959 -1628.13 -42.1428 40.0498 -111.893 -2030.84 16.0366 2.21577 23.8778 -2124.5 ENERGY: 1959 215.5205 691.9584 1679.1639 27.1229 -251020.2284 25741.8552 55.2972 0.0000 0.0000 -222609.3102 0.0000 -222609.3102 -222609.3102 0.0000 19598.7378 -1927.8228 601161.1795 19598.7378 -1927.8228 LINE MINIMIZER BRACKET: DX 0.00115362 0.00205687 DU -13.6292 43.2794 DUDX -23590.7 -17.4113 42064.4 LINE MINIMIZER REDUCING GRADIENT FROM 21967.6 TO 21.9676 PRESSURE: 1960 19667.2 -9.16776 119.035 -35.4689 19478.1 50.1578 93.0478 66.0405 19647.2 GPRESSURE: 1960 -1646.1 -47.7999 28.8089 -114.942 -2037.85 -4.52871 -10.4009 5.88856 -2127.97 TIMING: 1960 CPU: 6.7855, 0.00334375/step Wall: 6.7855, 0.00334375/step, 3.71527e-05 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 261.5979 707.1872 1680.6061 27.9026 -251071.6255 25764.1768 55.2737 0.0000 0.0000 -222574.8810 0.0000 -222574.8810 -222574.8810 0.0000 19597.5165 -1937.3023 601161.1795 19597.5165 -1937.3023 LINE MINIMIZER BRACKET: DX 0 0.00352515 DU 0 34.4292 DUDX -21967.6 -21967.6 41358 PRESSURE: 1961 19673.6 -11.6242 124.8 -37.9524 19481.8 58.3672 98.3122 73.8654 19643.1 GPRESSURE: 1961 -1632.1 -46.2757 35.4229 -114.381 -2027.83 7.40512 0.419405 15.6343 -2122.02 ENERGY: 1961 215.5827 691.9394 1679.1724 26.6726 -251039.9249 25748.5508 55.2757 0.0000 0.0000 -222622.7313 0.0000 -222622.7313 -222622.7313 0.0000 19599.4903 -1927.3189 601161.1795 19599.4903 -1927.3189 LINE MINIMIZER BRACKET: DX 0.00122012 0.00230504 DU -13.4211 47.8503 DUDX -21967.6 -44.1676 41358 PRESSURE: 1962 19673.1 -11.3424 124.221 -37.6677 19481.8 57.3655 97.7836 72.9043 19643.7 GPRESSURE: 1962 -1633.39 -46.3706 34.7649 -114.383 -2028.44 6.11334 -0.661172 14.5749 -2122.35 ENERGY: 1962 217.4843 692.5659 1679.2309 26.6712 -251043.3806 25749.9426 55.2732 0.0000 0.0000 -222622.2124 0.0000 -222622.2124 -222622.2124 0.0000 19599.4998 -1928.0577 601161.1795 19599.4998 -1928.0577 LINE MINIMIZER BRACKET: DX 0.00122012 0.000230504 DU -13.4211 0.518931 DUDX -21967.6 -44.1676 4099.8 PRESSURE: 1963 19673.6 -11.5989 124.738 -37.9253 19481.8 58.2728 98.2577 73.7742 19643.2 GPRESSURE: 1963 -1632.22 -46.2869 35.3529 -114.383 -2027.88 7.28134 0.308813 15.5357 -2122.04 ENERGY: 1963 215.7459 691.9930 1679.1774 26.6712 -251040.2355 25748.6942 55.2754 0.0000 0.0000 -222622.6784 0.0000 -222622.6784 -222622.6784 0.0000 19599.5041 -1927.3796 601161.1795 19599.5041 -1927.3796 LINE MINIMIZER BRACKET: DX 0.00122012 2.30504e-05 DU -13.4211 0.0529428 DUDX -21967.6 -44.1676 370.269 PRESSURE: 1964 19673.6 -11.6176 124.796 -37.9473 19481.8 58.3611 98.3089 73.8598 19643.1 GPRESSURE: 1964 -1632.11 -46.2731 35.4186 -114.379 -2027.83 7.39626 0.408561 15.6302 -2122.01 ENERGY: 1964 215.5988 691.9446 1679.1729 26.6724 -251039.9181 25748.5666 55.2757 0.0000 0.0000 -222622.6871 0.0000 -222622.6871 -222622.6871 0.0000 19599.4998 -1927.3163 601161.1795 19599.4998 -1927.3163 LINE MINIMIZER BRACKET: DX 0.00122012 2.30504e-06 DU -13.4211 0.0442806 DUDX -21967.6 -44.1676 -2.80084 PRESSURE: 1965 19673.6 -11.6241 124.799 -37.9523 19481.8 58.3671 98.3122 73.8656 19643.1 GPRESSURE: 1965 -1632.1 -46.2756 35.4228 -114.381 -2027.83 7.40495 0.419382 15.6345 -2122.02 ENERGY: 1965 215.5827 691.9393 1679.1724 26.6726 -251039.9252 25748.5507 55.2757 0.0000 0.0000 -222622.7317 0.0000 -222622.7317 -222622.7317 0.0000 19599.4904 -1927.3188 601161.1795 19599.4904 -1927.3188 LINE MINIMIZER REDUCING GRADIENT FROM 24521.9 TO 24.5219 PRESSURE: 1966 19690.1 -7.79355 126.835 -33.8968 19476.4 70.5576 101.267 86.8117 19664 GPRESSURE: 1966 -1620.07 -46.1821 38.8005 -107.288 -2044.68 24.1686 0.235773 33.7218 -2111.39 ENERGY: 1966 251.2958 708.0515 1679.6150 27.3478 -251087.2733 25767.9042 55.3137 0.0000 0.0000 -222597.7453 0.0000 -222597.7453 -222597.7453 0.0000 19610.1658 -1925.3795 601161.1795 19610.1658 -1925.3795 LINE MINIMIZER BRACKET: DX 0 0.00301436 DU 0 24.9864 DUDX -24521.9 -24521.9 40936 PRESSURE: 1967 19680.3 -9.51587 125.406 -35.7608 19481.8 62.0101 99.2637 77.7929 19651.5 GPRESSURE: 1967 -1627.05 -45.6277 36.6542 -111.093 -2031.96 13.1342 0.297963 21.9268 -2116.94 ENERGY: 1967 214.8104 692.6934 1678.9372 26.3716 -251059.4706 25754.8616 55.2755 0.0000 0.0000 -222636.5210 0.0000 -222636.5210 -222636.5210 0.0000 19604.5565 -1925.3165 601161.1795 19604.5565 -1925.3165 LINE MINIMIZER BRACKET: DX 0.00112642 0.00188794 DU -13.7892 38.7757 DUDX -24521.9 -16.6483 40936 LINE MINIMIZER REDUCING GRADIENT FROM 22430.3 TO 22.4303 PRESSURE: 1968 19688.7 -8.1607 115.36 -34.2809 19494.7 62.0166 90.1527 78.1253 19635.4 GPRESSURE: 1968 -1617.09 -44.1155 29.9553 -107.808 -2022.86 14.9629 -12.8908 29.0614 -2141.26 ENERGY: 1968 258.2440 708.4389 1680.4286 28.4738 -251107.6993 25771.0501 55.3398 0.0000 0.0000 -222605.7242 0.0000 -222605.7242 -222605.7242 0.0000 19606.2978 -1927.0690 601161.1795 19606.2978 -1927.0690 LINE MINIMIZER BRACKET: DX 0 0.00315939 DU 0 30.7967 DUDX -22430.3 -22430.3 41935.4 PRESSURE: 1969 19683.8 -8.79043 121.738 -34.9907 19488.2 61.2465 95.9206 77.1403 19647.1 GPRESSURE: 1969 -1622.95 -44.8292 34.1258 -109.65 -2026.87 13.1714 -4.50977 23.8207 -2123.89 ENERGY: 1969 215.2301 693.3695 1679.0230 26.5587 -251078.0338 25759.7157 55.2841 0.0000 0.0000 -222648.8528 0.0000 -222648.8528 -222648.8528 0.0000 19606.3676 -1924.5708 601161.1795 19606.3676 -1924.5708 LINE MINIMIZER BRACKET: DX 0.00110116 0.00205823 DU -12.3318 43.1285 DUDX -22430.3 -18.0283 41935.4 LINE MINIMIZER REDUCING GRADIENT FROM 20482.2 TO 20.4822 PRESSURE: 1970 19673.8 -19.4539 133.839 -45.7221 19470.1 64.7334 109.03 80.5313 19651.7 GPRESSURE: 1970 -1640.6 -52.0587 53.4275 -123.081 -2046.11 18.7604 6.78644 28.2119 -2123.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 244.5119 701.7200 1680.1163 29.3884 -251125.2795 25775.7154 55.3484 0.0000 0.0000 -222638.4791 0.0000 -222638.4791 -222638.4791 0.0000 19598.5243 -1936.6249 601161.1795 19598.5243 -1936.6249 LINE MINIMIZER BRACKET: DX 0 0.00334962 DU 0 10.3736 DUDX -20482.2 -20482.2 26720.5 PRESSURE: 1971 19679.9 -13.1274 126.768 -39.3572 19481.6 61.9449 101.389 77.797 19650 GPRESSURE: 1971 -1630.11 -47.6131 42.3847 -115.106 -2033.87 15.0867 0.242846 25.2476 -2122.43 ENERGY: 1971 216.2352 692.9074 1679.1293 27.2426 -251100.4982 25765.8847 55.3001 0.0000 0.0000 -222663.7988 0.0000 -222663.7988 -222663.7988 0.0000 19603.8280 -1928.8016 601161.1795 19603.8280 -1928.8016 LINE MINIMIZER BRACKET: DX 0.00145484 0.00189479 DU -14.946 25.3197 DUDX -20482.2 -15.7019 26720.5 LINE MINIMIZER REDUCING GRADIENT FROM 28358.6 TO 28.3586 PRESSURE: 1972 19692.2 -1.55108 119.306 -27.8713 19492.6 56.9704 94.8605 72.6121 19666.5 GPRESSURE: 1972 -1621.1 -30.9445 36.8669 -101.541 -2022.37 8.10886 -11.6867 15.0485 -2109.96 ENERGY: 1972 234.9882 698.3475 1679.8528 28.5596 -251141.5270 25781.5990 55.3644 0.0000 0.0000 -222662.8156 0.0000 -222662.8156 -222662.8156 0.0000 19617.1142 -1917.8063 601161.1795 19617.1142 -1917.8063 LINE MINIMIZER BRACKET: DX 0 0.00239555 DU 0 0.983163 DUDX -28358.6 -28358.6 29302.7 PRESSURE: 1973 19686.1 -7.23775 123.04 -33.5153 19488.4 59.0022 98.1208 74.7512 19658.7 GPRESSURE: 1973 -1625.53 -39.1802 39.7011 -108.187 -2026.82 11.31 -5.62671 19.9211 -2115.61 ENERGY: 1973 215.1033 691.9583 1679.2422 27.5836 -251122.6344 25772.8599 55.3222 0.0000 0.0000 -222680.5650 0.0000 -222680.5650 -222680.5650 0.0000 19611.0941 -1922.6536 601161.1795 19611.0941 -1922.6536 LINE MINIMIZER BRACKET: DX 0.00118069 0.00121486 DU -16.7662 17.7493 DUDX -28358.6 -2.72577 29302.7 LINE MINIMIZER REDUCING GRADIENT FROM 27413.3 TO 27.4133 PRESSURE: 1974 19688.7 -13.7084 117.817 -40.1758 19466.2 66.5568 93.8091 82.1164 19679.7 GPRESSURE: 1974 -1633.88 -41.3454 38.3094 -114.148 -2059.83 18.4225 -7.74026 32.4291 -2093.57 ENERGY: 1974 242.4514 702.0641 1679.9605 26.6513 -251163.1648 25787.6543 55.3597 0.0000 0.0000 -222669.0235 0.0000 -222669.0235 -222669.0235 0.0000 19611.5221 -1929.0959 601161.1795 19611.5221 -1929.0959 LINE MINIMIZER BRACKET: DX 0 0.00249398 DU 0 11.5415 DUDX -27413.3 -27413.3 36758.1 PRESSURE: 1975 19687.6 -9.76464 120.769 -36.1211 19480.5 61.5481 96.2403 77.2157 19668.4 GPRESSURE: 1975 -1628.71 -39.7492 39.1977 -110.338 -2039.18 14.0306 -6.44672 25.0003 -2105.18 ENERGY: 1975 214.6716 692.2534 1679.2319 26.7265 -251141.8410 25778.4410 55.3263 0.0000 0.0000 -222695.1903 0.0000 -222695.1903 -222695.1903 0.0000 19612.1836 -1924.3579 601161.1795 19612.1836 -1924.3579 LINE MINIMIZER BRACKET: DX 0.00106688 0.00142709 DU -14.6253 26.1668 DUDX -27413.3 -31.935 36758.1 PRESSURE: 1976 19687.8 -10.1293 120.467 -36.498 19479.3 61.9798 95.991 77.6394 19669.6 GPRESSURE: 1976 -1629.17 -39.8631 39.1202 -110.671 -2041.05 14.4496 -6.56578 25.7276 -2103.88 ENERGY: 1976 215.9880 692.7476 1679.2673 26.6652 -251144.1678 25779.2723 55.3282 0.0000 0.0000 -222694.8992 0.0000 -222694.8992 -222694.8992 0.0000 19612.2321 -1924.6997 601161.1795 19612.2321 -1924.6997 LINE MINIMIZER BRACKET: DX 0.00106688 0.000142709 DU -14.6253 0.29104 DUDX -27413.3 -31.935 3639.44 PRESSURE: 1977 19687.6 -9.79923 120.746 -36.1576 19480.4 61.6004 96.2218 77.2662 19668.5 GPRESSURE: 1977 -1628.76 -39.7586 39.1984 -110.367 -2039.38 14.084 -6.44981 25.0784 -2105.05 ENERGY: 1977 214.7886 692.2980 1679.2351 26.7198 -251142.0949 25778.5191 55.3265 0.0000 0.0000 -222695.2079 0.0000 -222695.2079 -222695.2079 0.0000 19612.1834 -1924.3973 601161.1795 19612.1834 -1924.3973 LINE MINIMIZER BRACKET: DX 1.42709e-05 0.000128438 DU -0.017598 0.308638 DUDX -31.935 334.941 3639.44 PRESSURE: 1978 19687.6 -9.79943 120.747 -36.1589 19480.4 61.5988 96.2207 77.2657 19668.5 GPRESSURE: 1978 -1628.75 -39.7617 39.1949 -110.371 -2039.34 14.0824 -6.45283 25.0735 -2105.06 ENERGY: 1978 214.7759 692.2932 1679.2347 26.7205 -251142.0471 25778.5145 55.3265 0.0000 0.0000 -222695.1817 0.0000 -222695.1817 -222695.1817 0.0000 19612.1890 -1924.3867 601161.1795 19612.1890 -1924.3867 LINE MINIMIZER BRACKET: DX 1.52414e-06 0.000128438 DU -0.0261656 0.308638 DUDX 296.031 334.941 3639.44 PRESSURE: 1979 19687.6 -9.79919 120.746 -36.1578 19480.4 61.6004 96.2218 77.2662 19668.5 GPRESSURE: 1979 -1628.77 -39.7586 39.1985 -110.367 -2039.38 14.084 -6.44978 25.0784 -2105.05 ENERGY: 1979 214.7886 692.2980 1679.2351 26.7198 -251142.0949 25778.5191 55.3265 0.0000 0.0000 -222695.2078 0.0000 -222695.2078 -222695.2078 0.0000 19612.1833 -1924.3974 601161.1795 19612.1833 -1924.3974 LINE MINIMIZER REDUCING GRADIENT FROM 21528.4 TO 21.5284 PRESSURE: 1980 19694.1 -4.19731 132.4 -30.8722 19518.9 73.1613 108.721 88.7187 19646.4 GPRESSURE: 1980 -1635.22 -32.6674 55.0171 -103.789 -2001.92 36.6878 10.5092 30.2559 -2140.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 247.4961 705.2581 1680.8718 27.2489 -251185.4443 25791.6617 55.2909 0.0000 0.0000 -222677.6169 0.0000 -222677.6169 -222677.6169 0.0000 19619.8147 -1925.7315 601161.1795 19619.8147 -1925.7315 LINE MINIMIZER BRACKET: DX 0 0.00308681 DU 0 17.591 DUDX -21528.4 -21528.4 32868.4 PRESSURE: 1981 19691 -7.25057 125.336 -33.7343 19497.1 65.5887 101.145 81.2114 19660.5 GPRESSURE: 1981 -1633.77 -38.6357 46.5433 -109.082 -2023.32 23.7581 2.14521 27.975 -2117.97 ENERGY: 1981 215.4606 693.0773 1679.4939 26.2972 -251161.0279 25783.0149 55.2999 0.0000 0.0000 -222708.3841 0.0000 -222708.3841 -222708.3841 0.0000 19616.2110 -1925.0184 601161.1795 19616.2110 -1925.0184 LINE MINIMIZER BRACKET: DX 0.00122036 0.00186645 DU -13.1763 30.7672 DUDX -21528.4 -40.8388 32868.4 PRESSURE: 1982 19691.4 -6.90043 126.051 -33.4023 19499.5 66.2589 101.912 81.8755 19659.3 GPRESSURE: 1982 -1633.8 -37.9847 47.4081 -108.495 -2020.94 24.9994 2.9992 28.1547 -2120.01 ENERGY: 1982 216.9773 693.6989 1679.5780 26.3044 -251163.6759 25783.7929 55.2972 0.0000 0.0000 -222708.0272 0.0000 -222708.0272 -222708.0272 0.0000 19616.7275 -1924.9150 601161.1795 19616.7275 -1924.9150 LINE MINIMIZER BRACKET: DX 0.00122036 0.000186645 DU -13.1763 0.35693 DUDX -21528.4 -40.8388 3248 PRESSURE: 1983 19691 -7.21007 125.414 -33.6954 19497.3 65.649 101.228 81.2719 19660.4 GPRESSURE: 1983 -1633.77 -38.5666 46.636 -109.015 -2023.07 23.8786 2.23372 27.9873 -2118.16 ENERGY: 1983 215.5954 693.1334 1679.5018 26.2971 -251161.2759 25783.0952 55.2996 0.0000 0.0000 -222708.3534 0.0000 -222708.3534 -222708.3534 0.0000 19616.2696 -1925.0006 601161.1795 19616.2696 -1925.0006 LINE MINIMIZER BRACKET: DX 0.00122036 1.86645e-05 DU -13.1763 0.0307252 DUDX -21528.4 -40.8388 288.076 PRESSURE: 1984 19691 -7.24795 125.34 -33.7315 19497.1 65.5898 101.15 81.2137 19660.5 GPRESSURE: 1984 -1633.77 -38.6301 46.5504 -109.079 -2023.29 23.7649 2.14931 27.9736 -2118 ENERGY: 1984 215.4739 693.0828 1679.4947 26.2972 -251161.0537 25783.0238 55.2998 0.0000 0.0000 -222708.3814 0.0000 -222708.3814 -222708.3814 0.0000 19616.2152 -1925.0185 601161.1795 19616.2152 -1925.0185 LINE MINIMIZER BRACKET: DX 0.00122036 1.86645e-06 DU -13.1763 0.00277731 DUDX -21528.4 -40.8388 -7.98252 PRESSURE: 1985 19691 -7.25096 125.336 -33.7343 19497.1 65.5885 101.145 81.2117 19660.5 GPRESSURE: 1985 -1633.77 -38.636 46.5432 -109.082 -2023.31 23.758 2.14512 27.9753 -2117.97 ENERGY: 1985 215.4606 693.0772 1679.4939 26.2972 -251161.0277 25783.0149 55.2999 0.0000 0.0000 -222708.3840 0.0000 -222708.3840 -222708.3840 0.0000 19616.2112 -1925.0183 601161.1795 19616.2112 -1925.0183 LINE MINIMIZER REDUCING GRADIENT FROM 22614.8 TO 22.6148 PRESSURE: 1986 19700.6 -17.297 115.348 -43.997 19455.3 52.3083 91.8845 67.9097 19676.3 GPRESSURE: 1986 -1626.42 -51.6454 21.9914 -120.86 -2075.63 -0.651016 -7.31461 13.946 -2097.74 ENERGY: 1986 251.2393 703.0567 1680.5853 27.8373 -251203.2141 25796.6748 55.2796 0.0000 0.0000 -222688.5411 0.0000 -222688.5411 -222688.5411 0.0000 19610.7589 -1933.2603 601161.1795 19610.7589 -1933.2603 LINE MINIMIZER BRACKET: DX 0 0.00288813 DU 0 19.8428 DUDX -22614.8 -22614.8 36354.6 PRESSURE: 1987 19695.2 -10.7341 121.456 -37.3002 19482.9 59.4135 97.5448 75.0281 19667.5 GPRESSURE: 1987 -1630.5 -43.2589 37.2294 -113.22 -2041.74 13.6508 -1.3819 21.9385 -2108.5 ENERGY: 1987 215.9533 692.8804 1679.6680 26.5646 -251178.9043 25787.6435 55.2815 0.0000 0.0000 -222720.9129 0.0000 -222720.9129 -222720.9129 0.0000 19615.1853 -1926.9126 601161.1795 19615.1853 -1926.9126 LINE MINIMIZER BRACKET: DX 0.00110758 0.00178055 DU -12.529 32.3718 DUDX -22614.8 -69.2313 36354.6 PRESSURE: 1988 19695.8 -11.3363 120.836 -37.9164 19480.4 58.5577 96.9707 74.1698 19668.5 GPRESSURE: 1988 -1630.01 -44.0449 35.7162 -113.929 -2044.9 12.122 -1.96132 21.0502 -2107.18 ENERGY: 1988 217.5631 693.3179 1679.7246 26.6450 -251181.5724 25788.4574 55.2798 0.0000 0.0000 -222720.5848 0.0000 -222720.5848 -222720.5848 0.0000 19614.8992 -1927.3608 601161.1795 19614.8992 -1927.3608 LINE MINIMIZER BRACKET: DX 0.00110758 0.000178055 DU -12.529 0.328182 DUDX -22614.8 -69.2313 3564.27 PRESSURE: 1989 19695.2 -10.7983 121.396 -37.3664 19482.6 59.328 97.4892 74.9418 19667.6 GPRESSURE: 1989 -1630.43 -43.3448 37.0783 -113.292 -2042.04 13.4999 -1.43506 21.8489 -2108.37 ENERGY: 1989 216.0951 692.9184 1679.6733 26.5721 -251179.1647 25787.7299 55.2813 0.0000 0.0000 -222720.8945 0.0000 -222720.8945 -222720.8945 0.0000 19615.1660 -1926.9472 601161.1795 19615.1660 -1926.9472 LINE MINIMIZER BRACKET: DX 0.00110758 1.78055e-05 DU -12.529 0.0184075 DUDX -22614.8 -69.2313 293.897 PRESSURE: 1990 19695.2 -10.7421 121.448 -37.3078 19482.8 59.4039 97.5355 75.0187 19667.5 GPRESSURE: 1990 -1630.48 -43.2685 37.2115 -113.229 -2041.78 13.6332 -1.3869 21.9285 -2108.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 215.9673 692.8842 1679.6685 26.5653 -251178.9660 25787.6520 55.2815 0.0000 0.0000 -222720.9472 0.0000 -222720.9472 -222720.9472 0.0000 19615.1775 -1926.9217 601161.1795 19615.1775 -1926.9217 LINE MINIMIZER BRACKET: DX 1.78055e-06 1.6025e-05 DU -0.0342677 0.0526752 DUDX -69.2313 -33.078 293.897 PRESSURE: 1991 19695.2 -10.7571 121.438 -37.3235 19482.8 59.4028 97.529 75.0182 19667.5 GPRESSURE: 1991 -1630.48 -43.2874 37.1926 -113.245 -2041.79 13.627 -1.39628 21.9258 -2108.48 ENERGY: 1991 215.9799 692.8876 1679.6690 26.5660 -251178.9547 25787.6601 55.2814 0.0000 0.0000 -222720.9107 0.0000 -222720.9107 -222720.9107 0.0000 19615.1821 -1926.9189 601161.1795 19615.1821 -1926.9189 LINE MINIMIZER BRACKET: DX 1.78055e-06 1.6025e-06 DU -0.0342677 0.0365336 DUDX -69.2313 -33.078 -0.159394 PRESSURE: 1992 19695.2 -10.7419 121.448 -37.3078 19482.8 59.4034 97.5356 75.0187 19667.5 GPRESSURE: 1992 -1630.48 -43.2683 37.2114 -113.229 -2041.78 13.6326 -1.38683 21.9284 -2108.5 ENERGY: 1992 215.9673 692.8842 1679.6685 26.5653 -251178.9651 25787.6520 55.2815 0.0000 0.0000 -222720.9463 0.0000 -222720.9463 -222720.9463 0.0000 19615.1776 -1926.9217 601161.1795 19615.1776 -1926.9217 LINE MINIMIZER REDUCING GRADIENT FROM 24401.5 TO 24.4015 PRESSURE: 1993 19711.1 1.41102 111.968 -25.1366 19509.8 73.9733 88.9632 89.8134 19640.1 GPRESSURE: 1993 -1618.08 -32.5046 22.9368 -101.462 -2011.47 40.5735 -8.66202 27.7101 -2148.79 ENERGY: 1993 239.5748 700.2463 1680.2254 28.2983 -251217.6911 25802.6174 55.2946 0.0000 0.0000 -222711.4344 0.0000 -222711.4344 -222711.4344 0.0000 19620.3361 -1926.1158 601161.1795 19620.3361 -1926.1158 LINE MINIMIZER BRACKET: DX 0 0.00254417 DU 0 9.5119 DUDX -24401.5 -24401.5 31883.7 PRESSURE: 1994 19702.3 -5.38555 117.438 -31.9437 19496.6 65.1138 93.9203 80.8251 19656 GPRESSURE: 1994 -1624.83 -38.4569 31.1732 -107.956 -2026.63 25.1345 -4.38264 24.2776 -2125.24 ENERGY: 1994 215.0771 692.6210 1679.6389 26.9060 -251197.4078 25793.5330 55.2770 0.0000 0.0000 -222734.3548 0.0000 -222734.3548 -222734.3548 0.0000 19618.2946 -1925.5658 601161.1795 19618.2946 -1925.5658 LINE MINIMIZER BRACKET: DX 0.00110307 0.00144109 DU -13.4085 22.9204 DUDX -24401.5 -42.1134 31883.7 PRESSURE: 1995 19703.2 -4.69555 116.901 -31.2525 19498.1 65.9337 93.4334 81.659 19654.4 GPRESSURE: 1995 -1624.14 -37.8443 30.363 -107.286 -2024.87 26.6656 -4.79347 24.6053 -2127.53 ENERGY: 1995 216.2160 692.9798 1679.6656 26.9967 -251199.6622 25794.3740 55.2776 0.0000 0.0000 -222734.1526 0.0000 -222734.1526 -222734.1526 0.0000 19618.5924 -1925.5123 601161.1795 19618.5924 -1925.5123 LINE MINIMIZER BRACKET: DX 0.00110307 0.000144109 DU -13.4085 0.202153 DUDX -24401.5 -42.1134 3145.71 PRESSURE: 1996 19702.4 -5.3077 117.388 -31.8656 19496.7 65.1987 93.8742 80.913 19655.8 GPRESSURE: 1996 -1624.76 -38.3892 31.0932 -107.878 -2026.44 25.2922 -4.42016 24.3145 -2125.46 ENERGY: 1996 215.1779 692.6528 1679.6412 26.9146 -251197.6375 25793.6223 55.2770 0.0000 0.0000 -222734.3516 0.0000 -222734.3516 -222734.3516 0.0000 19618.3267 -1925.5561 601161.1795 19618.3267 -1925.5561 LINE MINIMIZER BRACKET: DX 0.00110307 1.44109e-05 DU -13.4085 0.00315079 DUDX -24401.5 -42.1134 276.66 PRESSURE: 1997 19702.3 -5.3746 117.431 -31.9328 19496.6 65.121 93.9134 80.8343 19656 GPRESSURE: 1997 -1624.84 -38.4474 31.1619 -107.943 -2026.6 25.151 -4.38883 24.2824 -2125.28 ENERGY: 1997 215.0870 692.6241 1679.6391 26.9069 -251197.4725 25793.5426 55.2770 0.0000 0.0000 -222734.3958 0.0000 -222734.3958 -222734.3958 0.0000 19618.2883 -1925.5736 601161.1795 19618.2883 -1925.5736 LINE MINIMIZER BRACKET: DX 1.44109e-06 1.29698e-05 DU -0.0410186 0.0441694 DUDX -42.1134 -10.1981 276.66 LINE MINIMIZER REDUCING GRADIENT FROM 24114.3 TO 24.1143 PRESSURE: 1998 19704.2 -9.37736 119.964 -35.8171 19474.2 53.1891 97.4146 69.364 19673.2 GPRESSURE: 1998 -1632.7 -41.031 40.1435 -118.439 -2058.23 13.4905 12.1511 17.5502 -2098.42 ENERGY: 1998 233.3177 701.2237 1680.3680 27.7765 -251235.3026 25807.3444 55.2743 0.0000 0.0000 -222729.9979 0.0000 -222729.9979 -222729.9979 0.0000 19617.2245 -1929.7837 601161.1795 19617.2245 -1929.7837 LINE MINIMIZER BRACKET: DX 0 0.00245126 DU 0 4.3979 DUDX -24114.3 -24114.3 27803.5 PRESSURE: 1999 19703.5 -7.12486 118.752 -33.6278 19488 59.4714 95.6834 75.3997 19664.2 GPRESSURE: 1999 -1628.28 -39.4376 35.5951 -112.6 -2039.53 19.9792 3.53589 21.4336 -2112.21 ENERGY: 1999 214.3337 692.9530 1679.7305 26.9435 -251216.7376 25799.4020 55.2660 0.0000 0.0000 -222748.1089 0.0000 -222748.1089 -222748.1089 0.0000 19618.5357 -1926.6725 601161.1795 19618.5357 -1926.6725 LINE MINIMIZER BRACKET: DX 0.00114076 0.0013105 DU -13.7132 18.1111 DUDX -24114.3 -6.18963 27803.5 LINE MINIMIZER REDUCING GRADIENT FROM 21856.2 TO 21.8562 PRESSURE: 2000 19703.5 -7.12481 118.752 -33.627 19488 59.4707 95.684 75.3996 19664.2 GPRESSURE: 2000 -1626.8 -38.7721 37.0807 -110.606 -2037.55 21.4841 3.3391 23.1301 -2112.39 TIMING: 2000 CPU: 6.92044, 0.0033734/step Wall: 6.92044, 0.0033734/step, 0 hours remaining, 218.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 214.3337 692.9530 1679.7305 26.9435 -251216.7358 25799.4019 55.2660 0.0000 0.0000 -222748.1072 0.0000 -222748.1072 -222748.1072 0.0000 19618.5359 -1925.5759 601161.1795 19618.5359 -1925.5759 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 0.125 seconds, 218.574 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.091 seconds, 218.578 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 0.282 seconds, 218.578 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 2000 The last velocity output (seq=-2) takes 0.147 seconds, 218.656 MB of memory in use ==================================================== WallClock: 13.212924 CPUTime: 13.212925 Memory: 218.656250 MB [Partition 0][Node 0] End of program Application 48604427 resources: utime ~2079s, stime ~40s, Rss ~227860, inblocks ~401406, outblocks ~678222