Charm++: standalone mode (not using charmrun) Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21 Charm++> scheduler running in netpoll mode. CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (8-way SMP). Charm++> cpu topology info is gathered in 0.000 seconds. Info: NAMD 2.9 for MacOSX-x86_64-multicore Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60400 for multicore-darwin-x86_64 Info: Built Mon Apr 30 14:00:10 CDT 2012 by jim on bogota.ks.uiuc.edu Info: 1 NAMD 2.9 MacOSX-x86_64-multicore 4 Labtop.local tom Info: Running on 4 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.080586 s Info: 2453.73 MB of memory in use based on ps Info: Configuration file is ppmini.conf Info: Working in the current directory /Users/tom/Documents/noorwegen/results/popc128 TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: langevinTemp (Langevin) Warning: langevinDamping (Langevin) Warning: LangevinPistonTarget (LangevinPiston) Warning: LangevinPistonPeriod (LangevinPiston) Warning: LangevinPistonDecay (LangevinPiston) Warning: LangevinPistonTemp (LangevinPiston) Warning: StrainRate (LangevinPiston) Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 4000 Info: STEPS PER CYCLE 4 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 88.799 Info: PERIODIC CELL CENTER 32.1805 44.0685 44.0365 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 800 steps Info: FIRST LDB TIMESTEP 20 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 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 mini.dcd Info: DCD FREQUENCY 250 Info: DCD FIRST STEP 250 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME mini.xst Info: XST FREQUENCY 50 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME mini Info: RESTART FILENAME mini Info: RESTART FREQUENCY 250 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 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 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 16.8 Info: ENERGY OUTPUT STEPS 50 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 50 Info: PRESSURE OUTPUT STEPS 50 Info: CONJUGATE GRADIENT MINIMIZATION ACTIVE Info: LINE MINIMIZATION GOAL = 0.001 Info: BABY STEP SIZE = 0.01 Info: TINY STEP SIZE = 1e-06 Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 96 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_MacOSX-x86_64-multicore.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_MacOSX-x86_64-multicore.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-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1399032243 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB system.pdb Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5120 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.18673 Info: TIME FOR READING PDB FILE: 0.0545399 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32512 ATOMS Info: 27264 BONDS Info: 37888 ANGLES Info: 45568 DIHEDRALS Info: 256 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 25856 RIGID BONDS Info: 71677 DEGREES OF FREEDOM Info: 11776 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11776 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 189531 amu Info: TOTAL CHARGE = 6.67572e-06 e Info: MASS DENSITY = 0.851886 g/cm^3 Info: ATOM DENSITY = 0.0880006 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 30.3375 s, 2473.44 MB of memory in use Info: Startup phase 0 took 0.00353813 s, 2473.44 MB of memory in use Info: Startup phase 1 took 0.0296259 s, 2478.95 MB of memory in use Info: Startup phase 2 took 0.00395298 s, 2479.2 MB of memory in use Info: Startup phase 3 took 0.00387001 s, 2479.2 MB of memory in use Info: PATCH GRID IS 3 (PERIODIC) BY 3 (PERIODIC) BY 5 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (28) HAS 907 ATOMS Info: Startup phase 4 took 0.016547 s, 2482.43 MB of memory in use Info: PME using 4 and 4 processors for FFT and reciprocal sum. Info: PME USING 1 GRID NODES AND 1 TRANS NODES Info: PME GRID LOCATIONS: 0 1 2 3 Info: PME TRANS LOCATIONS: 0 1 2 3 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 5 took 0.00541806 s, 2483.3 MB of memory in use Info: Startup phase 6 took 0.036479 s, 2483.3 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.00451899 s, 2483.3 MB of memory in use Info: CREATING 879 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 2.64698e-23 AT 11.9138 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 1.40436e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 2.11758e-22 AT 11.9138 Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 5.38658e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.86076e-32 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 8.63546e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 3.08142e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 3.54419e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 5.73011e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 1.61559e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 8.15812e-16 AT 11.9138 Info: useSync: 1 useProxySync: 0 Info: Startup phase 8 took 0.027967 s, 2484.11 MB of memory in use Info: Startup phase 9 took 0.00416994 s, 2484.11 MB of memory in use Info: Startup phase 10 took 0.00408602 s, 2489.75 MB of memory in use Info: Finished startup at 30.4777 s, 2489.75 MB of memory in use TCL: Original numsteps 4000 will be ignored. TCL: Minimizing for 4000 steps PRESSURE: 0 1.40668e+07 -842698 -4.71038e+06 -842698 926568 891663 -4.71038e+06 891663 2.62748e+06 GPRESSURE: 0 1.40636e+07 -841393 -4.70894e+06 -845427 923016 889643 -4.71065e+06 891259 2.6208e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1.5922 9681.4446 7011.7227 70.9066 -63932.2371 7789207.1743 0.0000 0.0000 0.0000 7742040.6033 0.0000 7742040.6033 7742040.6033 0.0000 5873624.2053 5869133.4679 369451.9076 5873624.2053 5869133.4679 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 81 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 606102 47531.5 -271167 47531.5 136754 39672.1 -271167 39672.1 223186 GPRESSURE: 1 602423 48827.7 -269809 45440.5 132413 37833.4 -271137 39287.8 216347 ENERGY: 1 73.6629 9724.4197 7013.3233 71.8125 -63924.8897 411991.7606 0.0000 0.0000 0.0000 364950.0894 0.0000 364950.0894 364950.0894 0.0000 322014.1988 317060.9368 369451.9076 322014.1988 317060.9368 MINIMIZER SLOWLY MOVING 48 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 54480.7 4027.8 -17054.1 4027.8 35447.7 3893.66 -17054.1 3893.66 32793.7 GPRESSURE: 2 48715.6 4354.74 -16143.4 2231.21 31337.9 2415.61 -17479.1 3225.62 25690.6 ENERGY: 2 210.4951 9782.5843 7015.2330 71.7941 -63913.9238 38489.1774 0.0000 0.0000 0.0000 -8344.6399 0.0000 -8344.6399 -8344.6399 0.0000 40907.3524 35248.0554 369451.9076 40907.3524 35248.0554 MINIMIZER SLOWLY MOVING 19 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 21790 -101.369 -1027.99 -101.369 20818.8 -297.466 -1027.99 -297.466 19163.7 GPRESSURE: 3 15295.8 130.657 26.537 -1590.33 15754.8 -2108.23 -845.589 -1223.68 12018.1 ENERGY: 3 299.5875 9821.9176 7016.9657 71.7771 -63908.9828 11484.6923 0.0000 0.0000 0.0000 -35214.0428 0.0000 -35214.0428 -35214.0428 0.0000 20590.8295 14356.2423 369451.9076 20590.8295 14356.2423 LDB: ============= START OF LOAD BALANCING ============== 31.21 LDB: ============== END OF LOAD BALANCING =============== 31.2489 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31.2494 MINIMIZER SLOWLY MOVING 5 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 19373.4 -546.948 245.156 -546.948 19456 -628.35 245.156 -628.35 18150.3 GPRESSURE: 4 12578.8 -373.677 1325.19 -2288.19 13990.9 -2277.51 573.956 -1844.88 11168.4 ENERGY: 4 325.6639 9830.0629 7017.8031 71.7771 -63908.9395 9359.1653 0.0000 0.0000 0.0000 -37304.4671 0.0000 -37304.4671 -37304.4671 0.0000 18993.2350 12579.3735 369451.9076 18993.2350 12579.3735 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.44986e+08 TO 144986 PRESSURE: 5 19256.3 -545.951 235.755 -545.951 19328.3 -613.712 235.755 -613.712 18043.8 GPRESSURE: 5 12426 -382.291 1302.59 -2249.06 13791.6 -2233.84 547.179 -1807.31 11041.5 ENERGY: 5 326.9110 9826.3414 7017.6815 71.7311 -63916.4920 9224.3783 0.0000 0.0000 0.0000 -37449.4487 0.0000 -37449.4487 -37449.4487 0.0000 18876.1341 12419.6713 369451.9076 18876.1341 12419.6713 PRESSURE: 6 19141.1 -544.868 226.587 -544.868 19202.8 -599.387 226.587 -599.387 17939.3 GPRESSURE: 6 12276.1 -390.432 1280.39 -2210.93 13596.8 -2191.16 521.288 -1770.78 10917.5 ENERGY: 6 328.1929 9822.6340 7017.5602 71.6852 -63924.0471 9092.2796 0.0000 0.0000 0.0000 -37591.6952 0.0000 -37591.6952 -37591.6952 0.0000 18761.0570 12263.4403 369451.9076 18761.0570 12263.4403 PRESSURE: 7 18916.3 -542.472 208.9 -542.472 18958.2 -571.712 208.9 -571.712 17735.8 GPRESSURE: 7 11984.9 -405.407 1237.09 -2137.6 13220 -2108.8 471.996 -1700.8 10678.1 ENERGY: 7 330.8610 9815.2614 7017.3191 71.5940 -63939.1509 8835.8717 0.0000 0.0000 0.0000 -37868.2438 0.0000 -37868.2438 -37868.2438 0.0000 18536.7793 11961.0260 369451.9076 18536.7793 11961.0260 PRESSURE: 8 18487.4 -536.847 176.051 -536.847 18493.7 -519.875 176.051 -519.875 17349.7 GPRESSURE: 8 11435 -430.599 1154.93 -2001.73 12515.1 -1955.08 382.689 -1572.03 10231.2 ENERGY: 8 336.6133 9800.6852 7016.8423 71.4132 -63969.3987 8352.4046 0.0000 0.0000 0.0000 -38391.4402 0.0000 -38391.4402 -38391.4402 0.0000 18110.2464 11393.7301 369451.9076 18110.2464 11393.7301 PRESSURE: 9 17703.5 -523.216 119.092 -523.216 17652.5 -428.834 119.092 -428.834 16651.7 GPRESSURE: 9 10450.9 -465.865 1006.92 -1767.62 11275.9 -1686.69 235.377 -1352.79 9448.65 ENERGY: 9 349.7738 9772.2106 7015.9102 71.0584 -64029.8660 7489.9508 0.0000 0.0000 0.0000 -39330.9623 0.0000 -39330.9623 -39330.9623 0.0000 17335.8732 10391.8089 369451.9076 17335.8732 10391.8089 PRESSURE: 10 16374.5 -491.477 32.465 -491.477 16251.9 -287.095 32.465 -287.095 15490.4 GPRESSURE: 10 8855.17 -497.624 766.849 -1414.58 9332.39 -1272.87 31.9421 -1027.84 8228.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 382.6512 9717.9840 7014.1328 70.3763 -64150.7942 6099.9110 0.0000 0.0000 0.0000 -40865.7390 0.0000 -40865.7390 -40865.7390 0.0000 16038.9612 8805.4500 369451.9076 16038.9612 8805.4500 PRESSURE: 11 14365.4 -429.655 -73.7161 -429.655 14203.7 -109.768 -73.7161 -109.768 13780.7 GPRESSURE: 11 6668.54 -495.701 445.704 -989.298 6813.13 -760.025 -175.12 -642.298 6658.01 ENERGY: 11 474.0777 9620.5191 7010.9288 69.1194 -64392.7293 4214.3849 0.0000 0.0000 0.0000 -43003.6995 0.0000 -43003.6995 -43003.6995 0.0000 14116.5673 6713.2243 369451.9076 14116.5673 6713.2243 PRESSURE: 12 11699.7 -346.205 -177.647 -346.205 11595.3 44.3569 -177.647 44.3569 11540.9 GPRESSURE: 12 4349.43 -450.301 123.157 -615.667 4322.89 -304.163 -322.505 -298.132 5105.71 ENERGY: 12 754.9765 9470.4097 7005.9350 67.0205 -64877.3376 2241.3505 0.0000 0.0000 0.0000 -45337.6454 0.0000 -45337.6454 -45337.6454 0.0000 11611.9577 4592.6754 369451.9076 11611.9577 4592.6754 PRESSURE: 13 8320.6 -296.44 -287.729 -296.44 8295.32 119.931 -287.729 119.931 8522.12 GPRESSURE: 13 2564.03 -416.003 -129.445 -388.681 2464.41 -18.1429 -433.784 -67.3066 3895.65 ENERGY: 13 1667.8244 9358.2832 7001.4681 64.3521 -65851.1849 754.6896 0.0000 0.0000 0.0000 -47004.5674 0.0000 -47004.5674 -47004.5674 0.0000 8379.3476 2974.6959 369451.9076 8379.3476 2974.6959 PRESSURE: 14 3219.13 -313.942 -322.228 -313.942 3057.22 26.7432 -322.228 26.7432 3569.79 GPRESSURE: 14 1361.14 -307.105 -162.273 -181.114 1157.73 14.7034 -321.153 -127.717 2958.14 ENERGY: 14 4483.4801 9964.1212 7007.9555 64.0021 -67819.4951 50.5280 0.0000 0.0000 0.0000 -46249.4082 0.0000 -46249.4082 -46249.4082 0.0000 3282.0441 1825.6714 369451.9076 3282.0441 1825.6714 LINE MINIMIZER BRACKET: DX 0.000128 0.000256 DU -1666.92 755.159 DUDX -2.45657e+07 -5.13818e+06 9.34571e+06 PRESSURE: 15 6608.55 -300.167 -323.466 -300.167 6570.49 114.351 -323.466 114.351 6861.41 GPRESSURE: 15 2040.87 -405.063 -191.15 -328.809 1906.16 40.5563 -434.214 -43.5538 3472.46 ENERGY: 15 2450.4967 9427.6196 7002.0938 63.5973 -66473.5541 359.0625 0.0000 0.0000 0.0000 -47170.6841 0.0000 -47170.6841 -47170.6841 0.0000 6680.1509 2473.1665 369451.9076 6680.1509 2473.1665 LINE MINIMIZER BRACKET: DX 8.13162e-05 0.000174684 DU -166.117 921.276 DUDX -5.13818e+06 694515 9.34571e+06 PRESSURE: 16 6818.11 -299.324 -320.544 -299.324 6783.45 116.753 -320.544 116.753 7067.89 GPRESSURE: 16 2096.62 -407.505 -186.577 -336.06 1965.79 36.3939 -437.315 -42.804 3520.06 ENERGY: 16 2343.9414 9412.3672 7001.8870 63.6564 -66394.4545 398.0036 0.0000 0.0000 0.0000 -47174.5989 0.0000 -47174.5989 -47174.5989 0.0000 6889.8148 2527.4881 369451.9076 6889.8148 2527.4881 LINE MINIMIZER BRACKET: DX 7.10005e-05 1.03156e-05 DU -170.032 3.91483 DUDX -5.13818e+06 60566.2 694515 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.0821e+07 TO 10821 PRESSURE: 17 6780.97 -297.954 -317.694 -297.954 6746.79 115.319 -317.694 115.319 7031.51 GPRESSURE: 17 2085.42 -403.973 -182.681 -332.576 1955.26 34.3295 -431.736 -45.6917 3509 ENERGY: 17 2338.8503 9400.1256 7001.3861 63.4649 -66409.5545 391.9465 0.0000 0.0000 0.0000 -47213.7811 0.0000 -47213.7811 -47213.7811 0.0000 6853.0910 2516.5582 369451.9076 6853.0910 2516.5582 PRESSURE: 18 6743.86 -296.614 -314.899 -296.614 6710.18 113.927 -314.899 113.927 6995.2 GPRESSURE: 18 2074.35 -400.54 -178.891 -329.18 1944.85 32.3436 -426.303 -48.4558 3498.08 ENERGY: 18 2333.8671 9387.9377 7000.8865 63.2738 -66424.6435 385.9684 0.0000 0.0000 0.0000 -47252.7100 0.0000 -47252.7100 -47252.7100 0.0000 6816.4148 2505.7611 369451.9076 6816.4148 2505.7611 PRESSURE: 19 6669.75 -294.056 -309.495 -294.056 6636.93 111.24 -309.495 111.24 6922.76 GPRESSURE: 19 2052.58 -393.984 -171.63 -322.671 1924.23 28.5734 -415.871 -53.6649 3476.66 ENERGY: 19 2324.2249 9363.7225 6999.8909 62.8929 -66454.8284 374.2402 0.0000 0.0000 0.0000 -47329.8568 0.0000 -47329.8568 -47329.8568 0.0000 6743.1476 2484.4901 369451.9076 6743.1476 2484.4901 LDB: ============= START OF LOAD BALANCING ============== 33.7719 LDB: Largest compute 32 load 0.091988 is 4.2% of average load 2.198155 LDB: Average compute 0.008978 is 0.4% of average load 2.198155 LDB: Partitioning computes with target load 0.219815 LDB: Increased migratable compute count from 855 to 855 LDB: Largest unpartitionable compute is 0.009786 LDB: ============== END OF LOAD BALANCING =============== 33.8134 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33.8198 PRESSURE: 20 6521.85 -289.348 -299.353 -289.348 6490.56 106.268 -299.353 106.268 6778.45 GPRESSURE: 20 2010.38 -381.983 -158.276 -310.661 1883.94 21.818 -396.608 -62.849 3435.27 Info: Initial time: 4 CPUs 0.15931 s/step 1.84387 days/ns 2549.99 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 2306.2393 9315.9320 6997.9145 62.1364 -66515.1993 351.6403 0.0000 0.0000 0.0000 -47481.3368 0.0000 -47481.3368 -47481.3368 0.0000 6596.9564 2443.1991 369451.9076 6596.9564 2443.1991 PRESSURE: 21 6226.9 -281.334 -281.313 -281.334 6197.92 97.7048 -281.313 97.7048 6491.71 GPRESSURE: 21 1930.43 -361.745 -135.469 -290.081 1806.43 10.9779 -363.459 -77.0329 3357.46 ENERGY: 21 2275.4775 9222.8915 6994.0203 60.6438 -66636.0603 309.4717 0.0000 0.0000 0.0000 -47773.5557 0.0000 -47773.5557 -47773.5557 0.0000 6305.5116 2364.7742 369451.9076 6305.5116 2364.7742 PRESSURE: 22 5638.46 -269.605 -252.126 -269.605 5612.22 84.4119 -252.126 84.4119 5923.24 GPRESSURE: 22 1783.52 -332.442 -101.36 -259.298 1660.93 -3.14039 -313.1 -93.4266 3216.72 ENERGY: 22 2234.8944 9046.8393 6986.4661 57.7412 -66878.1448 234.8005 0.0000 0.0000 0.0000 -48317.4032 0.0000 -48317.4032 -48317.4032 0.0000 5724.6403 2220.3894 369451.9076 5724.6403 2220.3894 PRESSURE: 23 4458.57 -257.168 -210.19 -257.168 4434.05 65.8651 -210.19 65.8651 4793.07 GPRESSURE: 23 1519.04 -300.048 -58.7386 -223.009 1393.7 -14.9315 -248.136 -100.251 2969.92 ENERGY: 23 2238.1352 8734.0191 6972.2945 52.2676 -67363.4883 111.8051 0.0000 0.0000 0.0000 -49254.9668 0.0000 -49254.9668 -49254.9668 0.0000 4561.8940 1960.8872 369451.9076 4561.8940 1960.8872 LDB: ============= START OF LOAD BALANCING ============== 34.493 LDB: ============== END OF LOAD BALANCING =============== 34.493 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34.4936 PRESSURE: 24 2056.15 -253.919 -154.285 -253.919 2030.55 35.8811 -154.285 35.8811 2511.13 GPRESSURE: 24 1034.89 -278.938 -9.66073 -197.034 904.025 -16.986 -168.515 -80.8545 2530.77 ENERGY: 24 2585.5848 8260.9137 6947.7310 42.6552 -68339.5328 -71.3349 0.0000 0.0000 0.0000 -50573.9829 0.0000 -50573.9829 -50573.9829 0.0000 2199.2767 1489.8937 369451.9076 2199.2767 1489.8937 PRESSURE: 25 -2956.8 -285.511 -42.6602 -285.511 -2979.4 -23.6146 -42.6602 -23.6146 -2185.49 GPRESSURE: 25 171.81 -295.714 129.064 -222.51 33.0529 26.0747 42.2288 -0.528683 1807.47 ENERGY: 25 4656.6136 7901.1583 6914.3422 28.8364 -70312.7615 -228.7852 0.0000 0.0000 0.0000 -51040.5962 0.0000 -51040.5962 -51040.5962 0.0000 -2707.2282 670.7786 369451.9076 -2707.2282 670.7786 PRESSURE: 26 -5633.78 23089.1 25507.4 23089.1 92696.3 86768.8 25507.4 86768.8 73729.7 GPRESSURE: 26 21931.8 22728.3 38028.2 75290.5 103421 135346 74654.7 87722 130540 ENERGY: 26 14346.0452 9372.7446 6914.0393 24.5224 -74345.2459 89071.7584 0.0000 0.0000 0.0000 45383.8640 0.0000 45383.8640 45383.8640 0.0000 53597.3994 85297.3820 369451.9076 53597.3994 85297.3820 LINE MINIMIZER BRACKET: DX 0.000512 0.001024 DU -466.613 96424.5 DUDX -3.74533e+06 2.05207e+06 1.80819e+08 PRESSURE: 27 -1193.46 -271.815 -91.2536 -271.815 -1219.56 -7.05645 -91.2536 -7.05645 -549.839 GPRESSURE: 27 444.06 -285.71 57.0452 -208.492 314.664 -4.79717 -62.5154 -39.2644 2013.72 ENERGY: 27 3731.2890 7939.1211 6923.4450 32.7981 -69626.3454 -214.4885 0.0000 0.0000 0.0000 -51214.1808 0.0000 -51214.1808 -51214.1808 0.0000 -987.6191 924.1496 369451.9076 -987.6191 924.1496 LINE MINIMIZER BRACKET: DX 0.000334729 0.000177271 DU -640.198 173.585 DUDX -3.74533e+06 -55939.9 2.05207e+06 PRESSURE: 28 -1368.73 -273.168 -87.3121 -273.168 -1394.72 -9.20758 -87.3121 -9.20758 -713.704 GPRESSURE: 28 414.809 -286.635 62.2445 -209.97 285.228 -3.13773 -54.7497 -36.3014 1989.52 ENERGY: 28 3813.8857 7931.2466 6922.4147 32.3625 -69694.8227 -218.4608 0.0000 0.0000 0.0000 -51213.3741 0.0000 -51213.3741 -51213.3741 0.0000 -1159.0507 896.5204 369451.9076 -1159.0507 896.5204 LINE MINIMIZER BRACKET: DX 0.000334729 1.77271e-05 DU -640.198 0.806702 DUDX -3.74533e+06 -55939.9 146121 PRESSURE: 29 -1241.77 -272.179 -90.1696 -272.179 -1267.82 -7.66101 -90.1696 -7.66101 -595.004 GPRESSURE: 29 435.956 -285.956 58.4591 -208.89 306.526 -4.36487 -60.4028 -38.467 2007.01 ENERGY: 29 3753.8415 7936.8590 6923.1583 32.6771 -69645.2214 -215.6297 0.0000 0.0000 0.0000 -51214.3153 0.0000 -51214.3153 -51214.3153 0.0000 -1034.8645 916.4964 369451.9076 -1034.8645 916.4964 LINE MINIMIZER BRACKET: DX 4.88757e-06 1.28396e-05 DU -0.134496 0.941198 DUDX -55939.9 -359.026 146121 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5.72282e+06 TO 5722.82 PRESSURE: 30 -1180.47 -268.103 -88.9673 -268.103 -1212.78 -6.44023 -88.9673 -6.44023 -538.196 GPRESSURE: 30 440.97 -282.221 58.6892 -203.981 304.943 -4.17602 -59.7931 -38.4818 2002.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 3687.2227 7910.4700 6922.2375 32.5042 -69630.8607 -222.5416 0.0000 0.0000 0.0000 -51300.9679 0.0000 -51300.9679 -51300.9679 0.0000 -977.1475 916.3016 369451.9076 -977.1475 916.3016 PRESSURE: 31 -1119.51 -264.187 -87.8064 -264.187 -1157.92 -5.24665 -87.8064 -5.24665 -481.481 GPRESSURE: 31 445.788 -278.634 58.8926 -199.248 303.355 -3.99089 -59.2265 -38.4923 1999.03 ENERGY: 31 3622.1517 7884.4044 6921.3240 32.3337 -69616.5104 -229.3477 0.0000 0.0000 0.0000 -51385.6442 0.0000 -51385.6442 -51385.6442 0.0000 -919.6366 916.0570 369451.9076 -919.6366 916.0570 PRESSURE: 32 -998.588 -256.684 -85.5972 -256.684 -1048.73 -2.89255 -85.5972 -2.89255 -368.271 GPRESSURE: 32 454.875 -271.753 59.2305 -190.157 300.186 -3.59362 -58.2098 -38.4542 1991.3 ENERGY: 32 3496.6620 7833.2373 6919.5183 31.9995 -69587.7998 -242.6516 0.0000 0.0000 0.0000 -51549.0343 0.0000 -51549.0343 -51549.0343 0.0000 -805.1963 915.4528 369451.9076 -805.1963 915.4528 PRESSURE: 33 -760.691 -243.162 -81.7103 -243.162 -832.494 1.59318 -81.7103 1.59318 -142.991 GPRESSURE: 33 470.823 -259.328 59.5497 -173.618 293.849 -2.82343 -56.7173 -38.3019 1976.31 ENERGY: 33 3264.3524 7734.7179 6915.9897 31.3560 -69530.3681 -268.0868 0.0000 0.0000 0.0000 -51852.0387 0.0000 -51852.0387 -51852.0387 0.0000 -578.7256 913.6622 369451.9076 -578.7256 913.6622 PRESSURE: 34 -300.913 -221.774 -75.9545 -221.774 -409.351 9.15265 -75.9545 9.15265 302.561 GPRESSURE: 34 493.545 -239.505 58.8604 -146.685 280.143 -2.21479 -55.7466 -38.5275 1947.39 ENERGY: 34 2874.8813 7552.6041 6909.2469 30.1555 -69415.5890 -314.6827 0.0000 0.0000 0.0000 -52363.3838 0.0000 -52363.3838 -52363.3838 0.0000 -135.9010 907.0250 369451.9076 -135.9010 907.0250 PRESSURE: 35 554.102 -200.929 -71.9918 -200.929 398.448 16.4145 -71.9918 16.4145 1169.37 GPRESSURE: 35 501.511 -219.272 52.3708 -115.755 246.312 -8.76268 -61.1808 -45.2355 1887.15 ENERGY: 35 2399.9402 7245.6019 6896.9283 28.0488 -69186.2409 -393.2493 0.0000 0.0000 0.0000 -53008.9709 0.0000 -53008.9709 -53008.9709 0.0000 707.3072 878.3234 369451.9076 707.3072 878.3234 PRESSURE: 36 2002.6 -243.033 -91.2589 -243.033 1853.91 -12.7238 -91.2589 -12.7238 2791.23 GPRESSURE: 36 363.154 -252.706 19.409 -136.533 144.934 -73.0363 -100.028 -104.136 1734.13 ENERGY: 36 2674.5769 6863.3099 6880.8318 24.8813 -68728.4184 -501.4888 0.0000 0.0000 0.0000 -52786.3074 0.0000 -52786.3074 -52786.3074 0.0000 2215.9141 747.4076 369451.9076 2215.9141 747.4076 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -645.587 222.664 DUDX -3.50297e+06 -1.54191e+06 2.46115e+06 PRESSURE: 37 1160.5 -204.469 -75.7833 -204.469 991.425 12.946 -75.7833 12.946 1820.39 GPRESSURE: 37 472.022 -221.017 42.2636 -111.515 211.935 -24.3069 -72.2711 -59.5822 1833.74 ENERGY: 37 2314.0749 7057.0882 6888.3737 26.6521 -69007.5320 -442.8467 0.0000 0.0000 0.0000 -53164.1899 0.0000 -53164.1899 -53164.1899 0.0000 1324.1077 839.2340 369451.9076 1324.1077 839.2340 LINE MINIMIZER BRACKET: DX 0.000199681 0.000312319 DU -155.219 377.883 DUDX -1.54191e+06 -11637.8 2.46115e+06 PRESSURE: 38 1250.53 -206.581 -76.8765 -206.581 1081.22 11.5886 -76.8765 11.5886 1920.16 GPRESSURE: 38 464.546 -222.671 40.3041 -112.373 205.919 -27.7158 -74.5254 -62.7023 1824.75 ENERGY: 38 2323.3030 7031.6511 6887.1298 26.4524 -68979.5733 -449.7441 0.0000 0.0000 0.0000 -53160.7810 0.0000 -53160.7810 -53160.7810 0.0000 1417.3025 831.7396 369451.9076 1417.3025 831.7396 LINE MINIMIZER BRACKET: DX 0.000199681 3.12319e-05 DU -155.219 3.40892 DUDX -1.54191e+06 -11637.8 228715 PRESSURE: 39 1169.58 -204.654 -75.8877 -204.654 1000.45 12.8188 -75.8877 12.8188 1830.41 GPRESSURE: 39 471.322 -221.158 42.0706 -111.574 211.351 -24.6369 -72.4914 -59.8845 1832.86 ENERGY: 39 2314.7222 7054.4940 6888.2480 26.6319 -69004.7254 -443.5468 0.0000 0.0000 0.0000 -53164.1762 0.0000 -53164.1762 -53164.1762 0.0000 1333.4785 838.5125 369451.9076 1333.4785 838.5125 LDB: ============= START OF LOAD BALANCING ============== 36.9337 LDB: Largest compute 14 load 0.091231 is 4.2% of average load 2.185108 LDB: Average compute 0.008945 is 0.4% of average load 2.185108 LDB: TIME 36.9385 LOAD: AVG 2.18511 MAX 2.3432 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 None MEM: 2549.95 MB LDB: TIME 36.942 LOAD: AVG 2.18511 MAX 2.18524 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 TorusLB MEM: 2549.95 MB LDB: ============== END OF LOAD BALANCING =============== 36.9431 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36.9471 LINE MINIMIZER BRACKET: DX 0.000199681 3.12319e-06 DU -155.219 0.0137295 DUDX -1.54191e+06 -11637.8 12376.1 LINE MINIMIZER REDUCING GRADIENT FROM 4.76417e+06 TO 4764.17 PRESSURE: 40 1199.01 -201.177 -72.4276 -201.177 1028.7 11.2263 -72.4276 11.2263 1872.31 GPRESSURE: 40 440.278 -216.366 44.0134 -107.017 181.853 -27.0603 -70.1955 -62.2807 1797.93 Info: Initial time: 4 CPUs 0.152997 s/step 1.7708 days/ns 2545.54 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 2244.4587 6996.6414 6885.3793 26.1833 -69009.5320 -458.6647 0.0000 0.0000 0.0000 -53315.5340 0.0000 -53315.5340 -53315.5340 0.0000 1366.6737 806.6870 369451.9076 1366.6737 806.6870 PRESSURE: 41 1227.34 -197.953 -69.1862 -197.953 1056.22 9.58732 -69.1862 9.58732 1913.67 GPRESSURE: 41 408.828 -211.75 45.7269 -102.678 152.455 -29.6044 -68.1768 -64.7665 1763.01 ENERGY: 41 2177.5134 6940.2031 6882.5455 25.7518 -69014.3370 -473.5071 0.0000 0.0000 0.0000 -53461.8302 0.0000 -53461.8302 -53461.8302 0.0000 1399.0754 774.7651 369451.9076 1399.0754 774.7651 PRESSURE: 42 1280.93 -192.191 -63.2733 -192.191 1109.14 6.1118 -63.2733 6.1118 1994.84 GPRESSURE: 42 345.008 -202.98 48.5594 -94.5911 93.9696 -35.1175 -64.8934 -70.0647 1693.35 ENERGY: 42 2053.6881 6831.4651 6876.9846 24.9398 -69023.8142 -502.3570 0.0000 0.0000 0.0000 -53739.0937 0.0000 -53739.0937 -53739.0937 0.0000 1461.6343 710.7752 369451.9076 1461.6343 710.7752 PRESSURE: 43 1375.08 -183.742 -53.8917 -183.742 1206.31 -1.37812 -53.8917 -1.37812 2150.73 GPRESSURE: 43 212.889 -187.569 51.6686 -81.0136 -21.7148 -47.5956 -61.5946 -81.7663 1554.45 ENERGY: 43 1846.8531 6630.0839 6866.2954 23.5198 -69042.6348 -556.6388 0.0000 0.0000 0.0000 -54232.5213 0.0000 -54232.5213 -54232.5213 0.0000 1577.3739 581.8746 369451.9076 1577.3739 581.8746 PRESSURE: 44 1512.16 -178.876 -45.6208 -178.876 1366.17 -18.8041 -45.6208 -18.8041 2437.69 GPRESSURE: 44 -67.8486 -164.782 47.045 -63.1565 -246.568 -78.6924 -69.4597 -110.107 1279.81 ENERGY: 44 1599.0448 6290.1082 6846.6760 21.5005 -69079.6466 -650.5380 0.0000 0.0000 0.0000 -54972.8551 0.0000 -54972.8551 -54972.8551 0.0000 1772.0071 321.7981 369451.9076 1772.0071 321.7981 PRESSURE: 45 1587.86 -218.014 -73.0473 -218.014 1558.34 -58.7784 -73.0473 -58.7784 2926.01 GPRESSURE: 45 -683.428 -149.423 -6.68657 -57.9631 -645.331 -160.631 -151.515 -183.756 763.834 ENERGY: 45 1775.4483 5860.7103 6814.5338 20.9439 -69150.8312 -765.7788 0.0000 0.0000 0.0000 -55444.9737 0.0000 -55444.9737 -55444.9737 0.0000 2024.0676 -188.3084 369451.9076 2024.0676 -188.3084 PRESSURE: 46 1025.13 -509.804 -422.018 -509.804 1629.13 -156.141 -422.018 -156.141 3736.31 GPRESSURE: 46 -1931.8 -177.185 -463.335 -82.4907 -805.339 -381.479 -798.949 -464.991 137.692 ENERGY: 46 4835.1686 6021.8750 6782.2041 292.1533 -69281.7045 -503.0149 0.0000 0.0000 0.0000 -51853.3183 0.0000 -51853.3183 -51853.3183 0.0000 2130.1880 -866.4831 369451.9076 2130.1880 -866.4831 LINE MINIMIZER BRACKET: DX 0.000543778 0.00108756 DU -472.119 3591.66 DUDX -2.11313e+06 396697 8.21408e+06 PRESSURE: 47 1592.98 -207.364 -64.5786 -207.364 1538.51 -52.3848 -64.5786 -52.3848 2855.63 GPRESSURE: 47 -583.072 -149.179 5.92898 -56.4336 -589.553 -146.447 -131.938 -170.921 839.81 ENERGY: 47 1688.2887 5905.7262 6818.9483 20.6923 -69139.9020 -755.3924 0.0000 0.0000 0.0000 -55461.6388 0.0000 -55461.6388 -55461.6388 0.0000 1995.7070 -110.9386 369451.9076 1995.7070 -110.9386 LINE MINIMIZER BRACKET: DX 0.00045851 8.52686e-05 DU -488.784 16.6651 DUDX -2.11313e+06 -5273.16 396697 PRESSURE: 48 1592.73 -208.359 -65.3493 -208.359 1540.65 -53.0377 -65.3493 -53.0377 2862.75 GPRESSURE: 48 -593.075 -149.169 4.74431 -56.5605 -595.273 -147.861 -133.768 -172.196 832.1 ENERGY: 48 1696.0074 5900.8477 6818.4964 20.7111 -69141.0050 -756.5766 0.0000 0.0000 0.0000 -55461.5190 0.0000 -55461.5190 -55461.5190 0.0000 1998.7105 -118.7492 369451.9076 1998.7105 -118.7492 LINE MINIMIZER BRACKET: DX 0.00045851 8.52686e-06 DU -488.784 0.119819 DUDX -2.11313e+06 -5273.16 34766.1 PRESSURE: 49 1592.94 -207.499 -64.6858 -207.499 1538.8 -52.4744 -64.6858 -52.4744 2856.6 GPRESSURE: 49 -584.442 -149.178 5.76544 -56.4507 -590.338 -146.641 -132.189 -171.096 838.751 ENERGY: 49 1689.3287 5905.0557 6818.8865 20.6948 -69140.0567 -755.5558 0.0000 0.0000 0.0000 -55461.6467 0.0000 -55461.6467 -55461.6467 0.0000 1996.1148 -112.0096 369451.9076 1996.1148 -112.0096 LINE MINIMIZER BRACKET: DX 1.16334e-06 7.36352e-06 DU -0.00790695 0.127726 DUDX -5273.16 187.524 34766.1 LINE MINIMIZER REDUCING GRADIENT FROM 4.79664e+06 TO 4796.64 PRESSURE: 50 1139.54 -199.147 -52.0664 -199.147 1046.77 -70.2107 -52.0664 -70.2107 2400.39 GPRESSURE: 50 -765.533 -142.817 8.85224 -53.5899 -810.844 -153.773 -116.225 -179.418 612.643 TIMING: 50 CPU: 8.15753, 0.157462/step Wall: 8.15753, 0.157462/step, 0.172771 hours remaining, 2547.378906 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: 50 1657.5324 5778.0613 6807.6715 20.4502 -69395.4808 -829.3338 0.0000 0.0000 0.0000 -55961.0992 0.0000 -55961.0992 -55961.0992 0.0000 1528.9017 -321.2446 369451.9076 1528.9017 -321.2446 PRESSURE: 51 675.283 -190.855 -39.6476 -190.855 543.891 -88.7904 -39.6476 -88.7904 1935.35 GPRESSURE: 51 -945.258 -136.465 11.798 -50.9141 -1028.33 -162.043 -100.457 -188.436 388.321 ENERGY: 51 1644.9953 5673.5485 6797.2202 20.3873 -69650.9456 -897.9974 0.0000 0.0000 0.0000 -56412.7918 0.0000 -56412.7918 -56412.7918 0.0000 1051.5068 -528.4232 369451.9076 1051.5068 -528.4232 PRESSURE: 52 -286.514 -174.179 -15.4141 -174.179 -495.313 -128.4 -15.4141 -128.4 977.914 GPRESSURE: 52 -1301.49 -123.458 17.2245 -45.9942 -1455.84 -181.764 -69.2827 -208.589 -56.0516 ENERGY: 52 1678.9255 5531.9756 6778.6541 20.7740 -70162.1021 -1020.7911 0.0000 0.0000 0.0000 -57172.5639 0.0000 -57172.5639 -57172.5639 0.0000 65.3624 -937.7932 369451.9076 65.3624 -937.7932 PRESSURE: 53 -2345.56 -141.243 31.4609 -141.243 -2711.84 -216.316 31.4609 -216.316 -1050.64 GPRESSURE: 53 -2003.95 -96.3268 26.1466 -39.5364 -2287.98 -232.277 -6.71943 -256.905 -933.363 ENERGY: 53 1992.1232 5518.7447 6751.0966 23.4548 -71185.3680 -1212.1450 0.0000 0.0000 0.0000 -58112.0937 0.0000 -58112.0937 -58112.0937 0.0000 -2036.0131 -1741.7622 369451.9076 -2036.0131 -1741.7622 PRESSURE: 54 -6996.62 -75.6471 123.142 -75.6471 -7712.56 -417.433 123.142 -417.433 -5582.44 GPRESSURE: 54 -3354.83 -19.5431 21.5149 -43.7561 -3864.67 -371.012 122.465 -375.504 -2663.02 ENERGY: 54 3682.4640 6574.1854 6734.6165 35.9349 -73235.0204 -1382.7119 0.0000 0.0000 0.0000 -57590.5316 0.0000 -57590.5316 -57590.5316 0.0000 -6763.8710 -3294.1720 369451.9076 -6763.8710 -3294.1720 LINE MINIMIZER BRACKET: DX 0.000454431 0.000908863 DU -939.53 521.562 DUDX -2.92123e+06 -1.20672e+06 2.41061e+06 PRESSURE: 55 -3843.48 -119.46 62.4067 -119.46 -4321.73 -281.42 62.4067 -281.42 -2514.5 GPRESSURE: 55 -2472.16 -76.0574 29.5498 -38.5966 -2837.87 -274.025 36.304 -294.983 -1522.69 ENERGY: 55 2399.8189 5714.5821 6739.7773 26.6416 -71879.4292 -1302.5554 0.0000 0.0000 0.0000 -58301.1647 0.0000 -58301.1647 -58301.1647 0.0000 -3559.9035 -2277.5716 369451.9076 -3559.9035 -2277.5716 LINE MINIMIZER BRACKET: DX 0.000307973 0.00060089 DU -189.071 710.633 DUDX -1.20672e+06 -16474.3 2.41061e+06 PRESSURE: 56 -4145.27 -115.225 68.3872 -115.225 -4646.02 -294.542 68.3872 -294.542 -2808.67 GPRESSURE: 56 -2562.58 -71.7262 29.7858 -38.7445 -2943.72 -282.826 44.745 -302.805 -1637.32 ENERGY: 56 2498.5561 5772.1085 6738.2609 27.3891 -72014.8749 -1316.4917 0.0000 0.0000 0.0000 -58295.0520 0.0000 -58295.0520 -58295.0520 0.0000 -3866.6513 -2381.2051 369451.9076 -3866.6513 -2381.2051 LINE MINIMIZER BRACKET: DX 0.000307973 6.0089e-05 DU -189.071 6.11267 DUDX -1.20672e+06 -16474.3 219200 PRESSURE: 57 -3873.53 -119.032 63.0059 -119.032 -4354 -282.73 63.0059 -282.73 -2543.79 GPRESSURE: 57 -2481.23 -75.627 29.5817 -38.6032 -2848.47 -274.899 37.1478 -295.763 -1534.16 ENERGY: 57 2409.4062 5720.0507 6739.6155 26.7145 -71892.9744 -1304.0042 0.0000 0.0000 0.0000 -58301.1917 0.0000 -58301.1917 -58301.1917 0.0000 -3590.4412 -2287.9506 369451.9076 -3590.4412 -2287.9506 LINE MINIMIZER BRACKET: DX 6.0089e-06 5.40801e-05 DU -0.026998 6.13967 DUDX -16474.3 7037.37 219200 LINE MINIMIZER REDUCING GRADIENT FROM 2.63801e+06 TO 2638.01 PRESSURE: 58 -4396.09 -168.554 98.3241 -168.554 -4633.44 -160.381 98.3241 -160.381 -2890.88 GPRESSURE: 58 -2924.53 -133.056 65.8614 -93.0104 -3036.81 -138.334 71.8343 -165.61 -1807.69 ENERGY: 58 2254.8293 5634.8365 6724.7476 24.7604 -72301.9686 -1449.2904 0.0000 0.0000 0.0000 -59112.0852 0.0000 -59112.0852 -59112.0852 0.0000 -3973.4716 -2589.6753 369451.9076 -3973.4716 -2589.6753 PRESSURE: 59 -4999.85 -219.296 110.955 -219.296 -5067.45 -108.974 110.955 -108.974 -3395.77 GPRESSURE: 59 -3329.64 -183.174 62.714 -140.986 -3241.37 -86.0032 72.7007 -113.616 -2135.13 ENERGY: 59 2620.6886 5741.2804 6717.1127 23.0835 -72709.0112 -1532.7566 0.0000 0.0000 0.0000 -59139.6026 0.0000 -59139.6026 -59139.6026 0.0000 -4487.6904 -2902.0435 369451.9076 -4487.6904 -2902.0435 LDB: ============= START OF LOAD BALANCING ============== 39.9474 LDB: Largest compute 31 load 0.111943 is 4.1% of average load 2.708492 LDB: Average compute 0.011104 is 0.4% of average load 2.708492 LDB: TIME 39.9513 LOAD: AVG 2.70849 MAX 2.7946 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 None MEM: 2547.62 MB LDB: TIME 39.9551 LOAD: AVG 2.70849 MAX 2.7946 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2547.62 MB LDB: TIME 39.9951 LOAD: AVG 2.70849 MAX 2.72361 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2547.62 MB LDB: ============== END OF LOAD BALANCING =============== 39.9956 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39.9961 PRESSURE: 60 -6446.92 -304.743 103.895 -304.743 -6370.13 -222.044 103.895 -222.044 -4889.91 GPRESSURE: 60 -4040.8 -245.379 0.847286 -187.517 -3621.9 -227.556 9.94607 -263.198 -2968.93 Info: Initial time: 4 CPUs 0.14952 s/step 1.73055 days/ns 2547.28 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 4920.0652 6523.7802 6721.1961 20.5696 -73516.4974 -1504.3519 0.0000 0.0000 0.0000 -56835.2382 0.0000 -56835.2382 -56835.2382 0.0000 -5902.3200 -3543.8752 369451.9076 -5902.3200 -3543.8752 LINE MINIMIZER BRACKET: DX 0.000515811 0.00103162 DU -27.5174 2304.36 DUDX -814832 711924 3.66546e+06 PRESSURE: 61 -4708.28 -195.368 107.201 -195.368 -4846.26 -124.028 107.201 -124.028 -3140.63 GPRESSURE: 61 -3144.81 -160.259 67.5375 -119.253 -3144.54 -100.252 75.6255 -128.034 -1975.07 ENERGY: 61 2384.5199 5668.0632 6719.7553 23.8289 -72520.0134 -1501.0011 0.0000 0.0000 0.0000 -59224.8473 0.0000 -59224.8473 -59224.8473 0.0000 -4231.7236 -2754.8072 369451.9076 -4231.7236 -2754.8072 LINE MINIMIZER BRACKET: DX 0.000275884 0.000239927 DU -112.762 85.2447 DUDX -814832 -692.65 711924 LINE MINIMIZER REDUCING GRADIENT FROM 2.10518e+06 TO 2105.18 PRESSURE: 62 -3893.65 -144.648 138.12 -144.648 -3955.45 -105.787 138.12 -105.787 -2403.77 GPRESSURE: 62 -3159.41 -116.399 80.7185 -66.3967 -3088.13 -96.2772 86.3399 -137.416 -1944.51 ENERGY: 62 2062.0654 5397.0532 6704.9759 19.7732 -72485.4193 -1576.8231 0.0000 0.0000 0.0000 -59878.3747 0.0000 -59878.3747 -59878.3747 0.0000 -3417.6237 -2730.6856 369451.9076 -3417.6237 -2730.6856 PRESSURE: 63 -3144.2 -93.7124 162.819 -93.7124 -3133.68 -104.398 162.819 -104.398 -1740.86 GPRESSURE: 63 -3155.69 -65.7365 82.4128 -6.59451 -2995.52 -116.487 86.0725 -173.266 -1908.53 ENERGY: 63 1925.2521 5231.4361 6693.2667 17.3299 -72449.3641 -1607.8572 0.0000 0.0000 0.0000 -60189.9366 0.0000 -60189.9366 -60189.9366 0.0000 -2672.9174 -2686.5794 369451.9076 -2672.9174 -2686.5794 PRESSURE: 64 -1786.84 60.9926 189.22 60.9926 -1580.06 -156.374 189.22 -156.374 -594.849 GPRESSURE: 64 -3020.64 156.324 23.8383 240.892 -2523.32 -251.368 41.4657 -368.118 -1762.42 ENERGY: 64 2219.0961 5211.8291 6678.6609 17.1750 -72372.8059 -1440.9775 0.0000 0.0000 0.0000 -59687.0224 0.0000 -59687.0224 -59687.0224 0.0000 -1320.5831 -2435.4606 369451.9076 -1320.5831 -2435.4606 LINE MINIMIZER BRACKET: DX 0.00045442 0.00090884 DU -311.562 502.914 DUDX -1.06599e+06 -298538 1.49473e+06 PRESSURE: 65 -2895.61 -74.0353 169.654 -74.0353 -2858.38 -108.253 169.654 -108.253 -1524.88 GPRESSURE: 65 -3148.33 -43.0137 79.1862 19.3738 -2948.82 -130.107 82.6359 -193.691 -1892.86 ENERGY: 65 1921.6863 5198.1042 6689.8613 16.8501 -72436.4098 -1605.3329 0.0000 0.0000 0.0000 -60215.2408 0.0000 -60215.2408 -60215.2408 0.0000 -2426.2899 -2663.3360 369451.9076 -2426.2899 -2663.3360 LINE MINIMIZER BRACKET: DX 0.000159247 0.000749594 DU -25.3042 528.218 DUDX -298538 -17355.6 1.49473e+06 PRESSURE: 66 -2780.74 -64.0863 172.513 -64.0863 -2730.5 -110.865 172.513 -110.865 -1425.94 GPRESSURE: 66 -3143.29 -30.7675 76.8038 33.1563 -2923.36 -137.816 80.342 -204.967 -1884.64 ENERGY: 66 1928.0431 5186.8280 6688.3817 16.6914 -72430.2836 -1601.1889 0.0000 0.0000 0.0000 -60211.5284 0.0000 -60211.5284 -60211.5284 0.0000 -2312.3954 -2650.4292 369451.9076 -2312.3954 -2650.4292 LINE MINIMIZER BRACKET: DX 0.000159247 7.49594e-05 DU -25.3042 3.71245 DUDX -298538 -17355.6 118220 PRESSURE: 67 -2880.62 -72.7676 170.032 -72.7676 -2841.71 -108.563 170.032 -108.563 -1511.93 GPRESSURE: 67 -3147.72 -41.4831 78.9053 21.1047 -2945.62 -131.058 82.3579 -195.091 -1891.82 ENERGY: 67 1922.2201 5196.4818 6689.6648 16.8271 -72435.5993 -1604.9083 0.0000 0.0000 0.0000 -60215.3137 0.0000 -60215.3137 -60215.3137 0.0000 -2411.4200 -2661.7218 369451.9076 -2411.4200 -2661.7218 LINE MINIMIZER BRACKET: DX 9.72587e-06 6.52335e-05 DU -0.0728705 3.78532 DUDX -17355.6 108.282 118220 LINE MINIMIZER REDUCING GRADIENT FROM 2.21741e+06 TO 2217.41 PRESSURE: 68 -2402.45 -23.7736 152.412 -23.7736 -2429.5 -90.4831 152.412 -90.4831 -1210.86 GPRESSURE: 68 -3054.02 11.9477 41.9324 26.6134 -3030.57 -89.016 92.095 -127.914 -1867.67 ENERGY: 68 1784.7970 4965.7936 6676.0487 16.2537 -72535.3138 -1720.2760 0.0000 0.0000 0.0000 -60812.6967 0.0000 -60812.6967 -60812.6967 0.0000 -2014.2687 -2650.7522 369451.9076 -2014.2687 -2650.7522 PRESSURE: 69 -1970.89 49.4426 159.602 49.4426 -2032.23 -72.7292 159.602 -72.7292 -956.422 GPRESSURE: 69 -2927.07 72.2772 32.3234 99.6833 -2990.21 -65.8105 120.643 -100.383 -1806.66 ENERGY: 69 1818.9626 4833.5888 6665.5652 17.3552 -72634.1449 -1746.5198 0.0000 0.0000 0.0000 -61045.1930 0.0000 -61045.1930 -61045.1930 0.0000 -1653.1807 -2574.6437 369451.9076 -1653.1807 -2574.6437 PRESSURE: 70 -1011.17 601.955 420.264 601.955 -970.814 275.992 420.264 275.992 -499.664 GPRESSURE: 70 -2007.65 584.713 179.072 1175.66 -2321.82 159.859 708.648 263.471 -1577.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 2395.7946 4868.1091 6654.5760 24.6725 -72829.8207 -1249.5664 0.0000 0.0000 0.0000 -60136.2349 0.0000 -60136.2349 -60136.2349 0.0000 -827.2172 -1969.1094 369451.9076 -827.2172 -1969.1094 LINE MINIMIZER BRACKET: DX 0.000382439 0.000764878 DU -232.496 908.958 DUDX -1.078e+06 -125097 3.02348e+06 PRESSURE: 71 -1889.15 70.5725 164.85 70.5725 -1952.03 -64.7811 164.85 -64.7811 -912.456 GPRESSURE: 71 -2893.43 89.7811 33.604 129.471 -2968.02 -59.2527 133.03 -91.4009 -1792.92 ENERGY: 71 1846.3331 4818.9862 6663.8589 17.7783 -72653.8568 -1740.0025 0.0000 0.0000 0.0000 -61046.9028 0.0000 -61046.9028 -61046.9028 0.0000 -1584.5445 -2551.4569 369451.9076 -1584.5445 -2551.4569 LINE MINIMIZER BRACKET: DX 7.64878e-05 0.00068839 DU -1.70982 910.668 DUDX -125097 82396.4 3.02348e+06 PRESSURE: 72 -1921.23 61.8781 162.596 61.8781 -1983.75 -68.2073 162.596 -68.2073 -929.511 GPRESSURE: 72 -2907.21 82.5474 32.9612 116.873 -2977.43 -61.9992 127.756 -95.2283 -1798.4 ENERGY: 72 1834.7537 4824.2574 6664.5141 17.6038 -72646.1177 -1743.1480 0.0000 0.0000 0.0000 -61048.1367 0.0000 -61048.1367 -61048.1367 0.0000 -1611.4951 -2561.0099 369451.9076 -1611.4951 -2561.0099 LINE MINIMIZER BRACKET: DX 4.64053e-05 3.00825e-05 DU -2.9437 1.23388 DUDX -125097 -405.657 82396.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.89641e+06 TO 1896.41 PRESSURE: 73 -2305.57 1.67407 117.95 1.67407 -2361.85 -63.9873 117.95 -63.9873 -1321.87 GPRESSURE: 73 -3006.52 -8.33267 9.54967 -6.62161 -3061.44 -38.3648 81.2785 -78.5064 -1806.13 ENERGY: 73 1904.4833 4670.4377 6653.8702 18.5651 -72972.3629 -1871.3251 0.0000 0.0000 0.0000 -61596.3316 0.0000 -61596.3316 -61596.3316 0.0000 -1996.4311 -2624.7002 369451.9076 -1996.4311 -2624.7002 PRESSURE: 74 -2759 -45.2651 67.9423 -45.2651 -2774.64 -55.2597 67.9423 -55.2597 -1780.91 GPRESSURE: 74 -3075.76 -68.9308 -25.0273 -82.3999 -3091.44 -16.8325 36.5421 -64.2851 -1808.23 ENERGY: 74 2132.9336 4613.3596 6645.8894 20.0229 -73299.0466 -1948.9416 0.0000 0.0000 0.0000 -61835.7827 0.0000 -61835.7827 -61835.7827 0.0000 -2438.1851 -2658.4777 369451.9076 -2438.1851 -2658.4777 PRESSURE: 75 -3913.24 -131.217 -42.5612 -131.217 -3799.43 -37.3158 -42.5612 -37.3158 -2919.45 GPRESSURE: 75 -3177.56 -166.385 -106.473 -192.465 -3117.49 16.2102 -57.8363 -49.9605 -1820.35 ENERGY: 75 3084.7138 4757.7085 6637.5270 24.4580 -73954.5319 -2018.2325 0.0000 0.0000 0.0000 -61468.3572 0.0000 -61468.3572 -61468.3572 0.0000 -3544.0373 -2705.1323 369451.9076 -3544.0373 -2705.1323 LINE MINIMIZER BRACKET: DX 0.000379373 0.000758746 DU -239.451 367.426 DUDX -1.0287e+06 -240838 1.19307e+06 PRESSURE: 76 -2927.06 -60.1114 50.4176 -60.1114 -2925.24 -52.1431 50.4176 -52.1431 -1949.17 GPRESSURE: 76 -3095.28 -86.1537 -37.798 -102.955 -3096.98 -10.2881 21.5016 -60.5547 -1809.15 ENERGY: 76 2244.7093 4615.7255 6643.8133 20.6180 -73407.7709 -1967.2754 0.0000 0.0000 0.0000 -61850.1803 0.0000 -61850.1803 -61850.1803 0.0000 -2600.4914 -2667.1339 369451.9076 -2600.4914 -2667.1339 LINE MINIMIZER BRACKET: DX 0.000126008 0.000632738 DU -14.3976 381.823 DUDX -240838 12423 1.19307e+06 PRESSURE: 77 -2909.84 -58.6464 52.1971 -58.6464 -2909.82 -52.4742 52.1971 -52.4742 -1931.94 GPRESSURE: 77 -3093.38 -84.4842 -36.4905 -100.981 -3096.45 -10.9416 23.0229 -60.92 -1808.99 ENERGY: 77 2232.7159 4615.0240 6644.0083 20.5560 -73396.8696 -1965.5817 0.0000 0.0000 0.0000 -61850.1472 0.0000 -61850.1472 -61850.1472 0.0000 -2583.8647 -2666.2734 369451.9076 -2583.8647 -2666.2734 LINE MINIMIZER BRACKET: DX 1.26008e-05 0.000632738 DU -0.0331155 381.823 DUDX -12681 12423 1.19307e+06 PRESSURE: 78 -2919.94 -59.5116 51.1572 -59.5116 -2918.86 -52.2778 51.1572 -52.2778 -1942.05 GPRESSURE: 78 -3094.49 -85.4706 -37.2532 -102.147 -3096.76 -10.5551 22.1353 -60.7025 -1809.08 ENERGY: 78 2239.7377 4615.4236 6643.8934 20.5923 -73403.2698 -1966.5801 0.0000 0.0000 0.0000 -61850.2028 0.0000 -61850.2028 -61850.2028 0.0000 -2593.6173 -2666.7772 369451.9076 -2593.6173 -2666.7772 LINE MINIMIZER BRACKET: DX 7.40052e-06 5.20031e-06 DU -0.0556794 0.0225639 DUDX -12681 2069.23 12423 PRESSURE: 79 -2918.86 -59.4206 51.2702 -59.4206 -2917.89 -52.2955 51.2702 -52.2955 -1940.96 GPRESSURE: 79 -3094.38 -85.3664 -37.1701 -102.023 -3096.73 -10.5933 22.2321 -60.7224 -1809.07 ENERGY: 79 2238.9773 4615.3788 6643.9057 20.5884 -73402.5851 -1966.4729 0.0000 0.0000 0.0000 -61850.2077 0.0000 -61850.2077 -61850.2077 0.0000 -2592.5700 -2666.7287 369451.9076 -2592.5700 -2666.7287 LDB: ============= START OF LOAD BALANCING ============== 42.8822 LDB: Largest compute 14 load 0.110307 is 4.2% of average load 2.656650 LDB: Average compute 0.010878 is 0.4% of average load 2.656650 LDB: TIME 42.8861 LOAD: AVG 2.65665 MAX 2.74093 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 None MEM: 2547.32 MB LDB: TIME 42.8892 LOAD: AVG 2.65665 MAX 2.74093 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2547.32 MB LDB: TIME 42.8923 LOAD: AVG 2.65665 MAX 2.67468 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2547.32 MB LDB: ============== END OF LOAD BALANCING =============== 42.8931 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42.8936 LINE MINIMIZER BRACKET: DX 6.60236e-06 7.98158e-07 DU -0.0604959 0.00481655 DUDX -12681 479.334 2069.23 LINE MINIMIZER REDUCING GRADIENT FROM 1.48044e+06 TO 1480.44 PRESSURE: 80 -3229.2 -39.5326 39.7804 -39.5326 -3181.54 -60.9142 39.7804 -60.9142 -2315.68 GPRESSURE: 80 -3119.14 -54.6312 -27.6087 -77.5021 -3116.6 -10.2596 20.2527 -54.2669 -1905.39 Info: Benchmark time: 4 CPUs 0.14312 s/step 1.65648 days/ns 2546.95 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 2208.3628 4495.1399 6631.8866 19.4725 -73635.9506 -2009.0148 0.0000 0.0000 0.0000 -62290.1036 0.0000 -62290.1036 -62290.1036 0.0000 -2908.8043 -2713.7121 369451.9076 -2908.8043 -2713.7121 PRESSURE: 81 -3609.94 -21.7378 31.9002 -21.7378 -3507.63 -68.1901 31.9002 -68.1901 -2744.16 GPRESSURE: 81 -3150.23 -30.3809 -17.8593 -57.0765 -3135.23 -13.1942 19.984 -49.8435 -2001.75 ENERGY: 81 2323.2872 4435.1046 6621.5219 18.5162 -73870.0841 -2033.4613 0.0000 0.0000 0.0000 -62505.1156 0.0000 -62505.1156 -62505.1156 0.0000 -3287.2454 -2762.4018 369451.9076 -3287.2454 -2762.4018 PRESSURE: 82 -4591.51 1.67185 23.0966 1.67185 -4357.37 -78.5823 23.0966 -78.5823 -3757.28 GPRESSURE: 82 -3240.28 -7.97898 0.899556 -36.9281 -3165.7 -17.1103 20.4101 -28.3475 -2195.9 ENERGY: 82 3011.8099 4497.2423 6606.1148 17.0775 -74340.6138 -2032.1901 0.0000 0.0000 0.0000 -62240.5595 0.0000 -62240.5595 -62240.5595 0.0000 -4235.3877 -2867.2920 369451.9076 -4235.3877 -2867.2920 LINE MINIMIZER BRACKET: DX 0.00038846 0.00077692 DU -215.012 264.556 DUDX -839954 -265408 963425 PRESSURE: 83 -3799.63 -14.8725 29.2394 -14.8725 -3671.07 -71.5039 29.2394 -71.5039 -2948.63 GPRESSURE: 83 -3166.58 -22.2588 -13.5447 -50.025 -3143.47 -14.8203 20.2596 -47.67 -2044.27 ENERGY: 83 2420.8337 4427.1747 6617.5374 18.1472 -73972.8489 -2039.0521 0.0000 0.0000 0.0000 -62528.2079 0.0000 -62528.2079 -62528.2079 0.0000 -3473.1079 -2784.7736 369451.9076 -3473.1079 -2784.7736 LINE MINIMIZER BRACKET: DX 0.000170153 0.000606767 DU -23.0923 287.648 DUDX -265408 -5446.63 963425 PRESSURE: 84 -3870.75 -12.5919 28.3452 -12.5919 -3732.41 -72.5972 28.3452 -72.5972 -3023.97 GPRESSURE: 84 -3172.92 -19.7188 -12.0697 -47.7884 -3146.3 -15.3441 20.3252 -46.6991 -2059.51 ENERGY: 84 2462.7135 4427.2238 6616.2010 18.0229 -74009.5383 -2040.2975 0.0000 0.0000 0.0000 -62525.6745 0.0000 -62525.6745 -62525.6745 0.0000 -3542.3749 -2792.9112 369451.9076 -3542.3749 -2792.9112 LINE MINIMIZER BRACKET: DX 0.000170153 6.06767e-05 DU -23.0923 2.53337 DUDX -265408 -5446.63 88720.8 PRESSURE: 85 -3806.67 -14.6369 29.1422 -14.6369 -3677.12 -71.6154 29.1422 -71.6154 -2956.12 GPRESSURE: 85 -3167.22 -21.9936 -13.4019 -49.7921 -3143.75 -14.8733 20.2604 -47.5776 -2045.81 ENERGY: 85 2424.8529 4427.1107 6617.4018 18.1346 -73976.5235 -2039.1945 0.0000 0.0000 0.0000 -62528.2180 0.0000 -62528.2180 -62528.2180 0.0000 -3479.9709 -2785.5909 369451.9076 -3479.9709 -2785.5909 LINE MINIMIZER BRACKET: DX 6.06767e-06 5.4609e-05 DU -0.0100919 2.54347 DUDX -5446.63 3939.59 88720.8 PRESSURE: 86 -3804.19 -14.7251 29.1741 -14.7251 -3674.99 -71.5746 29.1741 -71.5746 -2953.49 GPRESSURE: 86 -3166.99 -22.0921 -13.4541 -49.8794 -3143.65 -14.853 20.2578 -47.6083 -2045.27 ENERGY: 86 2423.4356 4427.1315 6617.4494 18.1390 -73975.2325 -2039.1449 0.0000 0.0000 0.0000 -62528.2218 0.0000 -62528.2218 -62528.2218 0.0000 -3477.5573 -2785.3044 369451.9076 -3477.5573 -2785.3044 LINE MINIMIZER BRACKET: DX 3.93444e-06 2.13323e-06 DU -0.0139504 0.00385849 DUDX -5446.63 638.885 3939.59 LINE MINIMIZER REDUCING GRADIENT FROM 1.35339e+06 TO 1353.39 PRESSURE: 87 -3742.38 -15.8344 35.2979 -15.8344 -3611.51 -73.6783 35.2979 -73.6783 -2837.34 GPRESSURE: 87 -3256.03 -33.8123 6.60211 -62.0516 -3234.49 -15.2217 36.4449 -34.8074 -2124.79 ENERGY: 87 2268.9167 4270.3322 6604.6301 16.2129 -74014.7425 -2050.9720 0.0000 0.0000 0.0000 -62905.6226 0.0000 -62905.6226 -62905.6226 0.0000 -3397.0751 -2871.7679 369451.9076 -3397.0751 -2871.7679 PRESSURE: 88 -3736.93 -18.8374 42.3324 -18.8374 -3599.1 -63.1697 42.3324 -63.1697 -2761.22 GPRESSURE: 88 -3344.66 -51.4904 24.0881 -77.5147 -3288.84 -5.53504 48.0019 8.23935 -2200.56 ENERGY: 88 2222.3995 4170.2174 6594.2295 14.9026 -74054.6223 -2040.4789 0.0000 0.0000 0.0000 -63093.3521 0.0000 -63093.3521 -63093.3521 0.0000 -3365.7524 -2944.6820 369451.9076 -3365.7524 -2944.6820 PRESSURE: 89 -3886.35 -49.1278 37.5215 -49.1278 -3566.66 146.979 37.5215 146.979 -2564.97 GPRESSURE: 89 -3497.8 -172.492 27.2785 -184.979 -2733.34 213.661 -24.2921 736.413 -2158.77 ENERGY: 89 2480.3818 4146.1557 6580.0127 14.1676 -74135.3581 -1803.2794 0.0000 0.0000 0.0000 -62717.9197 0.0000 -62717.9197 -62717.9197 0.0000 -3339.3234 -2796.6346 369451.9076 -3339.3234 -2796.6346 LINE MINIMIZER BRACKET: DX 0.000363978 0.000727956 DU -187.73 375.432 DUDX -786093 -232889 1.54981e+06 PRESSURE: 90 -3746.32 -20.7899 44.2033 -20.7899 -3602.68 -54.87 44.2033 -54.87 -2743.28 GPRESSURE: 90 -3371.43 -59.8849 28.4854 -84.3377 -3288.45 2.33943 49.2038 36.4811 -2220.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 2231.0272 4151.0443 6591.4396 14.6220 -74067.0921 -2030.0246 0.0000 0.0000 0.0000 -63108.9837 0.0000 -63108.9837 -63108.9837 0.0000 -3364.0911 -2960.1404 369451.9076 -3364.0911 -2960.1404 LINE MINIMIZER BRACKET: DX 0.00011323 0.000614727 DU -15.6316 391.064 DUDX -232889 -40970 1.54981e+06 PRESSURE: 91 -3753.58 -22.1131 45.0404 -22.1131 -3605.33 -48.6594 45.0404 -48.6594 -2733.86 GPRESSURE: 91 -3385.69 -65.3333 30.5376 -88.7101 -3282.25 8.37129 49.0132 57.1927 -2229.8 ENERGY: 91 2240.4381 4143.0249 6590.0128 14.4951 -74073.8499 -2022.2311 0.0000 0.0000 0.0000 -63108.1103 0.0000 -63108.1103 -63108.1103 0.0000 -3364.2573 -2965.9144 369451.9076 -3364.2573 -2965.9144 LINE MINIMIZER BRACKET: DX 0.00011323 6.14727e-05 DU -15.6316 0.873437 DUDX -232889 -40970 69471.4 PRESSURE: 92 -3748.84 -21.2389 44.524 -21.2389 -3603.61 -52.7204 44.524 -52.7204 -2739.75 GPRESSURE: 92 -3376.76 -61.8064 29.2705 -85.8772 -3286.7 4.41696 49.202 43.6579 -2224.11 ENERGY: 92 2234.1300 4147.8708 6590.9026 14.5728 -74069.5888 -2027.3264 0.0000 0.0000 0.0000 -63109.4390 0.0000 -63109.4390 -63109.4390 0.0000 -3364.0674 -2962.5222 369451.9076 -3364.0674 -2962.5222 LINE MINIMIZER BRACKET: DX 2.28217e-05 3.8651e-05 DU -0.455299 1.32874 DUDX -40970 -554.805 69471.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.18988e+06 TO 1189.88 PRESSURE: 93 -3744.58 -52.4528 20.8629 -52.4528 -3579.79 -38.3792 20.8629 -38.3792 -2618.1 GPRESSURE: 93 -3576.12 -110.395 14.1681 -136.713 -3383.77 19.4775 23.7469 118.444 -2362.88 ENERGY: 93 2104.6186 4065.8688 6580.4274 14.0299 -74119.5403 -2018.6005 0.0000 0.0000 0.0000 -63373.1961 0.0000 -63373.1961 -63373.1961 0.0000 -3314.1580 -3107.5900 369451.9076 -3314.1580 -3107.5900 PRESSURE: 94 -3788.05 -90.8137 -7.33949 -90.8137 -3565.34 -1.34818 -7.33949 -1.34818 -2519.08 GPRESSURE: 94 -3778.16 -171.852 -5.91749 -203.043 -3382.92 56.9726 -14.5988 268.447 -2486.3 ENERGY: 94 2060.6023 4031.6974 6571.7895 14.2140 -74169.4051 -1971.9575 0.0000 0.0000 0.0000 -63463.0594 0.0000 -63463.0594 -63463.0594 0.0000 -3290.8243 -3215.7926 369451.9076 -3290.8243 -3215.7926 PRESSURE: 95 -4017.7 -198.023 -75.2265 -198.023 -3286.94 268.049 -75.2265 268.049 -2264.33 GPRESSURE: 95 -4188.65 -345.521 -63.4486 -437.456 -2464.66 354.568 -163.091 1191.66 -2584.13 ENERGY: 95 2238.7396 4105.9698 6559.8565 16.7349 -74269.0020 -1586.2191 0.0000 0.0000 0.0000 -62933.9203 0.0000 -62933.9203 -62933.9203 0.0000 -3189.6568 -3079.1450 369451.9076 -3189.6568 -3079.1450 LINE MINIMIZER BRACKET: DX 0.000354933 0.000709867 DU -89.8634 529.139 DUDX -508896 18104.3 1.70592e+06 PRESSURE: 96 -3781.47 -86.6025 -4.29338 -86.6025 -3567.42 -6.64166 -4.29338 -6.64166 -2528.45 GPRESSURE: 96 -3757.76 -165.016 -3.64995 -195.474 -3389.9 51.5872 -10.0023 248.281 -2475.05 ENERGY: 96 2061.0974 4032.9598 6572.5713 14.1631 -74164.3657 -1979.0519 0.0000 0.0000 0.0000 -63462.6260 0.0000 -63462.6260 -63462.6260 0.0000 -3292.4460 -3207.5709 369451.9076 -3292.4460 -3207.5709 LINE MINIMIZER BRACKET: DX 3.54933e-05 0.000709867 DU -0.433455 529.139 DUDX -39245.4 18104.3 1.70592e+06 PRESSURE: 97 -3786.05 -89.5456 -6.41934 -89.5456 -3566.01 -2.95606 -6.41934 -2.95606 -2521.88 GPRESSURE: 97 -3772.08 -169.793 -5.22809 -200.755 -3385.22 55.3334 -13.2003 262.295 -2482.98 ENERGY: 97 2060.6584 4032.0243 6572.0210 14.1980 -74167.9090 -1974.1448 0.0000 0.0000 0.0000 -63463.1521 0.0000 -63463.1521 -63463.1521 0.0000 -3291.3116 -3213.4261 369451.9076 -3291.3116 -3213.4261 LINE MINIMIZER BRACKET: DX 2.48955e-05 1.05979e-05 DU -0.526113 0.0926578 DUDX -39245.4 843.707 18104.3 LINE MINIMIZER REDUCING GRADIENT FROM 2.90258e+06 TO 2902.58 PRESSURE: 98 -4064.69 -80.7277 -12.607 -80.7277 -3977.25 -122.178 -12.607 -122.178 -2835.87 GPRESSURE: 98 -4065.35 -119.969 4.83949 -158.773 -4074.14 -89.8062 21.0138 -88.1585 -2872.93 ENERGY: 98 2011.6423 4031.1694 6559.6171 15.2371 -74374.6104 -2111.2580 0.0000 0.0000 0.0000 -63868.2024 0.0000 -63868.2024 -63868.2024 0.0000 -3625.9355 -3670.8047 369451.9076 -3625.9355 -3670.8047 PRESSURE: 99 -4422.26 -89.8361 -35.7278 -89.8361 -4372.85 -149.087 -35.7278 -149.087 -3154.34 GPRESSURE: 99 -4343.39 -135.463 -2.33797 -172.853 -4385.39 -125.025 7.82043 -122.386 -3172 ENERGY: 99 2150.6247 4122.8816 6550.5230 17.3305 -74581.5057 -2127.9626 0.0000 0.0000 0.0000 -63868.1085 0.0000 -63868.1085 -63868.1085 0.0000 -3983.1490 -3966.9263 369451.9076 -3983.1490 -3966.9263 LINE MINIMIZER BRACKET: DX 0.000318223 0.000318223 DU -405.05 0.0939319 DUDX -2.90258e+06 -496270 479696 PRESSURE: 100 -4233.21 -85.5202 -24.2588 -85.5202 -4162.66 -134.952 -24.2588 -134.952 -2983.06 GPRESSURE: 100 -4204.95 -126.844 0.99745 -165.365 -4233.7 -108.253 14.3845 -106.863 -3022.44 Info: Benchmark time: 4 CPUs 0.143102 s/step 1.65628 days/ns 2547.62 MB memory TIMING: 100 CPU: 15.4642, 0.146133/step Wall: 15.4642, 0.146133/step, 0.158311 hours remaining, 2547.617188 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: 100 2058.0413 4065.3980 6554.6899 16.1516 -74478.0638 -2123.1212 0.0000 0.0000 0.0000 -63906.9041 0.0000 -63906.9041 -63906.9041 0.0000 -3792.9775 -3820.3612 369451.9076 -3792.9775 -3820.3612 LINE MINIMIZER BRACKET: DX 0.000159017 0.000159206 DU -38.7017 38.7956 DUDX -496270 4352.85 479696 PRESSURE: 101 -4215.42 -85.0703 -23.1014 -85.0703 -4143.05 -133.636 -23.1014 -133.636 -2967.3 GPRESSURE: 101 -4191.03 -126.088 1.36698 -164.661 -4218.24 -106.503 15.0537 -105.211 -3007.51 ENERGY: 101 2051.3071 4060.9402 6555.1465 16.0483 -74467.7049 -2122.2987 0.0000 0.0000 0.0000 -63906.5615 0.0000 -63906.5615 -63906.5615 0.0000 -3775.2581 -3805.5926 369451.9076 -3775.2581 -3805.5926 LINE MINIMIZER BRACKET: DX 1.59017e-05 0.000159206 DU -0.342635 38.7956 DUDX -44171.2 4352.85 479696 PRESSURE: 102 -4231.42 -85.4806 -24.141 -85.4806 -4160.69 -134.819 -24.141 -134.819 -2981.48 GPRESSURE: 102 -4203.55 -126.773 1.03626 -165.3 -4232.16 -108.078 14.454 -106.698 -3020.94 ENERGY: 102 2057.3471 4064.9418 6554.7352 16.1412 -74477.0287 -2123.0420 0.0000 0.0000 0.0000 -63906.9053 0.0000 -63906.9053 -63906.9053 0.0000 -3791.1959 -3818.8865 369451.9076 -3791.1959 -3818.8865 LINE MINIMIZER BRACKET: DX 1.43115e-05 1.59017e-06 DU -0.343854 0.00121852 DUDX -44171.2 -489.557 4352.85 LINE MINIMIZER REDUCING GRADIENT FROM 1.26361e+06 TO 1263.61 PRESSURE: 103 -4470.22 -69.4088 -12.4272 -69.4088 -4397.9 -123.729 -12.4272 -123.729 -3240.17 GPRESSURE: 103 -4232.8 -104.221 12.1343 -133.837 -4270.58 -103.424 26.6518 -101.411 -3094.15 ENERGY: 103 2025.8486 4071.4568 6549.2440 16.1438 -74662.7814 -2131.8880 0.0000 0.0000 0.0000 -64131.9761 0.0000 -64131.9761 -64131.9761 0.0000 -4036.0946 -3865.8442 369451.9076 -4036.0946 -3865.8442 PRESSURE: 104 -4725.77 -55.9029 -2.58053 -55.9029 -4650.87 -113.166 -2.58053 -113.166 -3513.2 GPRESSURE: 104 -4266.02 -84.472 21.6535 -104.718 -4311.49 -100.593 37.1196 -97.5844 -3170.85 ENERGY: 104 2041.3386 4095.9061 6544.0828 16.1692 -74848.8803 -2137.4153 0.0000 0.0000 0.0000 -64288.7990 0.0000 -64288.7990 -64288.7990 0.0000 -4296.6129 -3916.1179 369451.9076 -4296.6129 -3916.1179 PRESSURE: 105 -5286.57 -36.7789 12.4007 -36.7789 -5203.26 -94.1498 12.4007 -94.1498 -4102.51 GPRESSURE: 105 -4342.27 -52.7851 36.1436 -51.807 -4400.74 -100.625 53.6991 -94.8156 -3334.29 ENERGY: 105 2215.2156 4198.9691 6534.7098 16.2773 -75221.7108 -2138.3628 0.0000 0.0000 0.0000 -64394.9018 0.0000 -64394.9018 -64394.9018 0.0000 -4864.1130 -4025.7670 369451.9076 -4864.1130 -4025.7670 PRESSURE: 106 -6593.83 -25.0079 24.1789 -25.0079 -6488.07 -66.8885 24.1789 -66.8885 -5454.21 GPRESSURE: 106 -4507.15 -10.6966 39.8073 60.2937 -4602.44 -126.759 72.773 -109.644 -3698.81 ENERGY: 106 3151.0755 4625.2000 6519.6811 16.6904 -75970.1886 -2089.6897 0.0000 0.0000 0.0000 -63747.2313 0.0000 -63747.2313 -63747.2313 0.0000 -6178.7043 -4269.4670 369451.9076 -6178.7043 -4269.4670 LINE MINIMIZER BRACKET: DX 0.000453371 0.000906742 DU -106.103 647.67 DUDX -540061 74794.5 1.3736e+06 PRESSURE: 107 -5215.17 -38.5436 10.9296 -38.5436 -5133.1 -96.3216 10.9296 -96.3216 -4028.09 GPRESSURE: 107 -4332.46 -56.1168 34.759 -57.9584 -4389.41 -100.248 52.0038 -94.8289 -3313.83 ENERGY: 107 2183.9182 4182.6203 6535.7791 16.2605 -75176.5250 -2138.9982 0.0000 0.0000 0.0000 -64396.9452 0.0000 -64396.9452 -64396.9452 0.0000 -4792.1199 -4011.8966 369451.9076 -4792.1199 -4011.8966 LINE MINIMIZER BRACKET: DX 0.00039847 5.4901e-05 DU -108.146 2.04336 DUDX -540061 -553.242 74794.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.03513e+06 TO 1035.13 PRESSURE: 108 -5403.26 -66.0551 -2.17661 -66.0551 -5303.08 -87.168 -2.17661 -87.168 -4154.93 GPRESSURE: 108 -4417.03 -70.9813 13.9352 -48.9074 -4451.61 -93.163 35.6794 -96.1538 -3356.44 ENERGY: 108 2136.3320 4207.4674 6526.2873 15.1450 -75434.9886 -2133.9334 0.0000 0.0000 0.0000 -64683.6903 0.0000 -64683.6903 -64683.6903 0.0000 -4953.7588 -4075.0241 369451.9076 -4953.7588 -4075.0241 PRESSURE: 109 -5623.19 -95.2262 -21.712 -95.2262 -5517.62 -82.3778 -21.712 -82.3778 -4320.81 GPRESSURE: 109 -4491.03 -86.2783 -14.6869 -28.0714 -4513.1 -94.717 17.5767 -104.565 -3408.27 ENERGY: 109 2207.9448 4286.3504 6517.7877 14.3114 -75693.9473 -2113.6343 0.0000 0.0000 0.0000 -64781.1873 0.0000 -64781.1873 -64781.1873 0.0000 -5153.8770 -4137.4673 369451.9076 -5153.8770 -4137.4673 PRESSURE: 110 -6106.09 -117.08 -64.353 -117.08 -5972.72 -41.2265 -64.353 -41.2265 -4751.89 GPRESSURE: 110 -4484.61 -78.5384 -111.532 307.248 -4536.68 -150.833 81.564 -101.263 -3554.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 2717.8234 4590.5034 6503.7298 13.5274 -76213.6001 -1947.9700 0.0000 0.0000 0.0000 -64335.9860 0.0000 -64335.9860 -64335.9860 0.0000 -5610.2333 -4191.9075 369451.9076 -5610.2333 -4191.9075 LINE MINIMIZER BRACKET: DX 0.000412238 0.000824477 DU -97.497 445.201 DUDX -469003 677.845 1.189e+06 PRESSURE: 111 -5600.01 -92.3778 -19.5176 -92.3778 -5494.36 -82.7523 -19.5176 -82.7523 -4302.48 GPRESSURE: 111 -4484.54 -84.8797 -11.4153 -31.2963 -4507.19 -94.1278 19.2325 -103.506 -3402.62 ENERGY: 111 2195.3849 4276.0235 6518.5894 14.3819 -75668.0125 -2116.5717 0.0000 0.0000 0.0000 -64780.2045 0.0000 -64780.2045 -64780.2045 0.0000 -5132.2824 -4131.4509 369451.9076 -5132.2824 -4131.4509 LINE MINIMIZER BRACKET: DX 4.12238e-05 0.000824477 DU -0.982814 445.201 DUDX -47704.6 677.845 1.189e+06 PRESSURE: 112 -5620.86 -94.9475 -21.4885 -94.9475 -5515.29 -82.4103 -21.4885 -82.4103 -4318.95 GPRESSURE: 112 -4490.39 -86.1455 -14.3533 -28.4142 -4512.52 -94.6484 17.7403 -104.453 -3407.69 ENERGY: 112 2206.6345 4285.2935 6517.8674 14.3183 -75691.3477 -2113.9390 0.0000 0.0000 0.0000 -64781.1730 0.0000 -64781.1730 -64781.1730 0.0000 -5151.6971 -4136.8640 369451.9076 -5151.6971 -4136.8640 LINE MINIMIZER BRACKET: DX 4.12238e-06 0.000824477 DU -0.0142898 445.201 DUDX -4178.63 677.845 1.189e+06 PRESSURE: 113 -5622.96 -95.2007 -21.69 -95.2007 -5517.39 -82.382 -21.69 -82.382 -4320.63 GPRESSURE: 113 -4490.97 -86.2671 -14.6539 -28.1082 -4513.04 -94.7108 17.5927 -104.555 -3408.22 ENERGY: 113 2207.8133 4286.2444 6517.7957 14.3121 -75693.6880 -2113.6649 0.0000 0.0000 0.0000 -64781.1874 0.0000 -64781.1874 -64781.1874 0.0000 -5153.6595 -4137.4076 369451.9076 -5153.6595 -4137.4076 LINE MINIMIZER BRACKET: DX 3.71015e-06 4.12238e-07 DU -0.0143389 4.90899e-05 DUDX -4178.63 192.001 677.845 LINE MINIMIZER REDUCING GRADIENT FROM 937416 TO 937.416 PRESSURE: 114 -5211.22 -122.884 -17.7473 -122.884 -5184.18 -103.924 -17.7473 -103.924 -3951.02 GPRESSURE: 114 -4543.98 -116.36 -0.286263 -83.5771 -4554.49 -92.9931 14.5974 -126.347 -3395.75 ENERGY: 114 2068.7654 4249.9132 6508.6874 13.4063 -75761.9192 -2150.4124 0.0000 0.0000 0.0000 -65071.5593 0.0000 -65071.5593 -65071.5593 0.0000 -4782.1409 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-3367.16 GPRESSURE: 117 -4566.97 -133.49 22.167 -109.66 -4592.14 -99.2577 26.9243 -162.612 -3370.51 ENERGY: 117 2003.5750 4274.9125 6495.1513 13.0135 -75882.0161 -2163.3457 0.0000 0.0000 0.0000 -65258.7095 0.0000 -65258.7095 -65258.7095 0.0000 -4187.5986 -4176.5399 369451.9076 -4187.5986 -4176.5399 LINE MINIMIZER BRACKET: DX 0.00029229 0.000482129 DU -33.6027 92.3136 DUDX -233453 2419.88 378073 PRESSURE: 118 -4570.64 -139.693 0.838395 -139.693 -4672.64 -127.543 0.838395 -127.543 -3390.47 GPRESSURE: 118 -4566.49 -133.044 21.0996 -109.194 -4590.87 -98.9085 26.1753 -160.964 -3371.62 ENERGY: 118 2001.8766 4271.4604 6495.6703 12.9990 -75876.8168 -2163.6108 0.0000 0.0000 0.0000 -65258.4213 0.0000 -65258.4213 -65258.4213 0.0000 -4211.2494 -4176.3300 369451.9076 -4211.2494 -4176.3300 LINE MINIMIZER BRACKET: DX 2.9229e-05 0.000482129 DU -0.288247 92.3136 DUDX -20821.9 2419.88 378073 PRESSURE: 119 -4546.71 -140.107 1.82306 -140.107 -4653.69 -128.307 1.82306 -128.307 -3369.5 GPRESSURE: 119 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-4093.9366 369451.9076 -3793.0308 -4093.9366 PRESSURE: 121 -3719.87 -102.938 55.3792 -102.938 -3841.19 -51.5775 55.3792 -51.5775 -2719.15 GPRESSURE: 121 -4379.09 -93.9393 45.3536 -65.0425 -4385.94 -27.502 53.55 -100.578 -3256.91 ENERGY: 121 1830.0934 4192.9324 6478.6558 13.4657 -75973.1749 -2165.2452 0.0000 0.0000 0.0000 -65623.2729 0.0000 -65623.2729 -65623.2729 0.0000 -3426.7340 -4007.3152 369451.9076 -3426.7340 -4007.3152 PRESSURE: 122 -3031.6 -130.238 95.3488 -130.238 -3059.17 28.1672 95.3488 28.1672 -2174.88 GPRESSURE: 122 -4197.2 -163.67 23.2382 -67.7785 -3940.13 153.091 72.3697 -24.1265 -3138.72 ENERGY: 122 1969.9511 4269.1447 6466.0461 15.0909 -76065.3713 -2073.5338 0.0000 0.0000 0.0000 -65418.6724 0.0000 -65418.6724 -65418.6724 0.0000 -2755.2161 -3758.6857 369451.9076 -2755.2161 -3758.6857 LINE MINIMIZER BRACKET: DX 0.000358797 0.000717595 DU -116.946 204.601 DUDX -510473 -137088 761584 PRESSURE: 123 -3599.43 -100.816 62.9732 -100.816 -3717.06 -39.6772 62.9732 -39.6772 -2624.02 GPRESSURE: 123 -4349.56 -93.2257 46.9001 -60.5008 -4341.5 -11.3521 57.3276 -90.768 -3238.95 ENERGY: 123 1831.4910 4194.2948 6476.3073 13.6485 -75988.0459 -2159.4940 0.0000 0.0000 0.0000 -65631.7982 0.0000 -65631.7982 -65631.7982 0.0000 -3313.5072 -3976.6708 369451.9076 -3313.5072 -3976.6708 LINE MINIMIZER BRACKET: DX 0.000116499 0.000601096 DU -8.52531 213.126 DUDX -137088 -9632.16 761584 PRESSURE: 124 -3538.78 -100.34 66.7317 -100.34 -3653.4 -33.4619 66.7317 -33.4619 -2576.05 GPRESSURE: 124 -4334.45 -93.8994 47.2345 -58.5931 -4316.19 -1.86549 59.1691 -85.5282 -3229.68 ENERGY: 124 1835.4342 4196.6417 6475.1393 13.7550 -75995.7632 -2155.5686 0.0000 0.0000 0.0000 -65630.3617 0.0000 -65630.3617 -65630.3617 0.0000 -3256.0770 -3960.1086 369451.9076 -3256.0770 -3960.1086 LINE MINIMIZER BRACKET: DX 0.000116499 6.01096e-05 DU -8.52531 1.43654 DUDX -137088 -9632.16 57869.3 PRESSURE: 125 -3590.65 -100.712 63.5232 -100.712 -3707.89 -38.7946 63.5232 -38.7946 -2617.09 GPRESSURE: 125 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ENERGY: 127 1891.8399 4157.9412 6460.9835 13.2978 -76266.6371 -2105.7867 0.0000 0.0000 0.0000 -65848.3614 0.0000 -65848.3614 -65848.3614 0.0000 -3398.0794 -3892.7109 369451.9076 -3398.0794 -3892.7109 PRESSURE: 128 -4038.62 -350.7 -68.0433 -350.7 -3672.13 162.916 -68.0433 162.916 -2976.73 GPRESSURE: 128 -4353.59 -455.347 -225.098 -227.421 -3616 347.735 -104.268 158.443 -3165.84 ENERGY: 128 2273.3974 4284.6542 6449.5024 13.1252 -76546.3956 -1946.9879 0.0000 0.0000 0.0000 -65472.7043 0.0000 -65472.7043 -65472.7043 0.0000 -3562.4944 -3711.8130 369451.9076 -3562.4944 -3711.8130 LINE MINIMIZER BRACKET: DX 0.000360191 0.000720381 DU -40.2083 375.657 DUDX -304882 87087 985781 PRESSURE: 129 -3744.29 -168.203 20.7764 -168.203 -3684.3 41.5748 20.7764 41.5748 -2721.57 GPRESSURE: 129 -4359.09 -175.252 -33.7335 -104.229 -4150.65 97.6615 -0.0231918 -7.67198 -3203.86 ENERGY: 129 1870.1225 4153.9405 6462.4544 13.3285 -76236.0616 -2115.4430 0.0000 0.0000 0.0000 -65851.6587 0.0000 -65851.6587 -65851.6587 0.0000 -3383.3874 -3904.5365 369451.9076 -3383.3874 -3904.5365 LINE MINIMIZER BRACKET: DX 0.000281265 7.89259e-05 DU -43.5057 3.29735 DUDX -304882 -1480.96 87087 PRESSURE: 130 -3746.73 -169.356 20.1203 -169.356 -3684.26 42.5609 20.1203 42.5609 -2723.46 GPRESSURE: 130 -4359.22 -176.769 -35.0106 -104.973 -4147.44 99.3092 -0.851247 -6.55739 -3203.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 1872.1223 4154.2515 6462.3053 13.3253 -76239.1202 -2114.5293 0.0000 0.0000 0.0000 -65851.6452 0.0000 -65851.6452 -65851.6452 0.0000 -3384.8167 -3903.4029 369451.9076 -3384.8167 -3903.4029 LINE MINIMIZER BRACKET: DX 0.000281265 7.89259e-06 DU -43.5057 0.0135627 DUDX -304882 -1480.96 7303.26 PRESSURE: 131 -3744.85 -168.465 20.6272 -168.465 -3684.29 41.807 20.6272 41.807 -2722.01 GPRESSURE: 131 -4359.11 -175.597 -34.0264 -104.397 -4149.92 98.0458 -0.212297 -7.4104 -3203.79 ENERGY: 131 1870.5820 4154.0107 6462.4198 13.3277 -76236.7675 -2115.2325 0.0000 0.0000 0.0000 -65851.6598 0.0000 -65851.6598 -65851.6598 0.0000 -3383.7153 -3904.2727 369451.9076 -3383.7153 -3904.2727 LINE MINIMIZER BRACKET: DX 1.82671e-06 6.06588e-06 DU -0.00110773 0.0146704 DUDX -1480.96 550.698 7303.26 LINE MINIMIZER REDUCING GRADIENT FROM 1.03621e+06 TO 1036.21 PRESSURE: 132 -4042.47 -183.656 -12.6775 -183.656 -3978.54 50.3065 -12.6775 50.3065 -2984.11 GPRESSURE: 132 -4403.52 -181.113 -62.0733 -114.817 -4247.97 67.1016 -36.5479 1.61494 -3229.68 ENERGY: 132 1966.9871 4133.2310 6453.4943 12.6765 -76430.1745 -2115.8799 0.0000 0.0000 0.0000 -65979.6656 0.0000 -65979.6656 -65979.6656 0.0000 -3668.3735 -3960.3912 369451.9076 -3668.3735 -3960.3912 PRESSURE: 133 -4373.07 -203.179 -49.0125 -203.179 -4300.81 56.6117 -49.0125 56.6117 -3275.97 GPRESSURE: 133 -4448.32 -192.628 -95.0633 -128.784 -4320.52 46.6366 -77.3895 8.09404 -3256.46 ENERGY: 133 2127.0825 4152.4796 6445.5363 12.1599 -76624.6906 -2102.0854 0.0000 0.0000 0.0000 -65989.5177 0.0000 -65989.5177 -65989.5177 0.0000 -3983.2871 -4008.4349 369451.9076 -3983.2871 -4008.4349 PRESSURE: 134 -5125.11 -254.921 -135.23 -254.921 -5033.94 77.5271 -135.23 77.5271 -3938.96 GPRESSURE: 134 -4528.43 -231.338 -182.786 -163.728 -4398.93 40.2873 -172.898 35.8753 -3297.23 ENERGY: 134 2649.8037 4306.9394 6432.1375 11.5252 -77017.3915 -2023.7672 0.0000 0.0000 0.0000 -65640.7529 0.0000 -65640.7529 -65640.7529 0.0000 -4699.3371 -4074.8640 369451.9076 -4699.3371 -4074.8640 LINE MINIMIZER BRACKET: DX 0.000289914 0.000579828 DU -9.85213 348.765 DUDX -238924 172556 1.04784e+06 PRESSURE: 135 -4231.15 -194.499 -33.433 -194.499 -4162.62 54.0425 -33.433 54.0425 -3150.59 GPRESSURE: 135 -4429.78 -187.081 -80.5869 -122.574 -4293 53.9505 -59.7885 5.40023 -3245.38 ENERGY: 135 2052.3053 4139.6124 6448.7486 12.3594 -76543.3401 -2109.6469 0.0000 0.0000 0.0000 -65999.9612 0.0000 -65999.9612 -65999.9612 0.0000 -3848.1223 -3989.3883 369451.9076 -3848.1223 -3989.3883 LINE MINIMIZER BRACKET: DX 0.000168808 0.000121106 DU -20.2956 10.4435 DUDX -238924 -559.513 172556 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.07065e+06 TO 1070.65 PRESSURE: 136 -3945.78 -48.7775 100.961 -48.7775 -4219.03 -107.826 100.961 -107.826 -3099.17 GPRESSURE: 136 -4234.94 -1.04384 57.4083 25.8697 -4525.75 -128.658 96.1889 -154.945 -3378.32 ENERGY: 136 2130.1861 3992.9731 6441.1593 11.5924 -76443.2264 -2100.7199 0.0000 0.0000 0.0000 -65968.0354 0.0000 -65968.0354 -65968.0354 0.0000 -3754.6613 -4046.3372 369451.9076 -3754.6613 -4046.3372 LINE MINIMIZER BRACKET: DX 0 0.001024 DU 0 31.9258 DUDX -1.07065e+06 -1.07065e+06 884926 PRESSURE: 137 -4100.52 -112.554 40.7724 -112.554 -4206.63 -23.7494 40.7724 -23.7494 -3102.56 GPRESSURE: 137 -4372.72 -84.3699 11.7897 -46.6873 -4477.29 -51.1815 21.257 -82.8517 -3293.67 ENERGY: 137 1937.4122 4035.8441 6444.8273 11.8977 -76494.8991 -2142.0108 0.0000 0.0000 0.0000 -66206.9287 0.0000 -66206.9287 -66206.9287 0.0000 -3803.2366 -4047.8938 369451.9076 -3803.2366 -4047.8938 LINE MINIMIZER BRACKET: DX 0.000497512 0.000526488 DU -206.967 238.893 DUDX -1.07065e+06 30853.4 884926 PRESSURE: 138 -4113.68 -118.693 34.3002 -118.693 -4206.24 -16.5196 34.3002 -16.5196 -3105.79 GPRESSURE: 138 -4379.82 -91.0591 5.08845 -52.6072 -4470.06 -44.159 14.1154 -76.0107 -3288.05 ENERGY: 138 1935.7089 4043.4578 6445.2000 11.9363 -76499.7469 -2142.9833 0.0000 0.0000 0.0000 -66206.4273 0.0000 -66206.4273 -66206.4273 0.0000 -3808.5700 -4045.9746 369451.9076 -3808.5700 -4045.9746 LINE MINIMIZER BRACKET: DX 4.97512e-05 0.000526488 DU -0.501411 238.893 DUDX -50771.8 30853.4 884926 PRESSURE: 139 -4105.49 -114.852 38.3491 -114.852 -4206.5 -21.0135 38.3491 -21.0135 -3103.75 GPRESSURE: 139 -4375.46 -86.8754 9.30497 -48.9146 -4474.67 -48.5491 18.5757 -80.2819 -3291.53 ENERGY: 139 1936.4298 4038.6415 6444.9672 11.9121 -76496.7373 -2142.4401 0.0000 0.0000 0.0000 -66207.2268 0.0000 -66207.2268 -66207.2268 0.0000 -3805.2448 -4047.2215 369451.9076 -3805.2448 -4047.2215 LINE MINIMIZER BRACKET: DX 3.10006e-05 1.87507e-05 DU -0.799563 0.298152 DUDX -50771.8 237.707 30853.4 LINE MINIMIZER REDUCING GRADIENT FROM 396144 TO 396.144 PRESSURE: 140 -4129.4 -112.138 39.4998 -112.138 -4233.94 -27.228 39.4998 -27.228 -3116.99 GPRESSURE: 140 -4381.15 -80.8096 9.18786 -45.3783 -4490.77 -55.6248 21.6005 -85.6364 -3310.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 1921.3105 4007.7448 6443.6195 11.7869 -76492.6533 -2137.1705 0.0000 0.0000 0.0000 -66245.3621 0.0000 -66245.3621 -66245.3621 0.0000 -3826.7766 -4060.6419 369451.9076 -3826.7766 -4060.6419 PRESSURE: 141 -4146.51 -107.804 41.3947 -107.804 -4261.71 -33.0422 41.3947 -33.0422 -3131.09 GPRESSURE: 141 -4370.4 -69.284 6.41011 -37.8451 -4504.81 -62.7997 27.0222 -89.7045 -3329.19 ENERGY: 141 1911.2759 3979.6621 6442.3237 11.6879 -76488.5791 -2127.3157 0.0000 0.0000 0.0000 -66270.9452 0.0000 -66270.9452 -66270.9452 0.0000 -3846.4357 -4068.1353 369451.9076 -3846.4357 -4068.1353 PRESSURE: 142 -4128.45 -87.4484 53.3022 -87.4484 -4317.09 -42.0588 53.3022 -42.0588 -3160.83 GPRESSURE: 142 -4228.98 -4.98221 -14.9581 4.12825 -4522.5 -78.9594 58.7159 -89.0199 -3371.5 ENERGY: 142 1906.0685 3932.1210 6439.8967 11.5676 -76480.4749 -2078.8767 0.0000 0.0000 0.0000 -66269.6979 0.0000 -66269.6979 -66269.6979 0.0000 -3868.7900 -4040.9939 369451.9076 -3868.7900 -4040.9939 LINE MINIMIZER BRACKET: DX 0.000173304 0.000346607 DU -25.5832 1.24738 DUDX -185927 -106656 144737 PRESSURE: 143 -4150.55 -100.726 45.0239 -100.726 -4288.7 -38.0065 45.0239 -38.0065 -3145.32 GPRESSURE: 143 -4331.06 -48.2245 -0.301377 -23.8456 -4515.7 -70.1264 37.094 -91.4745 -3348.75 ENERGY: 143 1906.3128 3955.2181 6441.1216 11.6168 -76484.6626 -2110.5700 0.0000 0.0000 0.0000 -66280.9633 0.0000 -66280.9633 -66280.9633 0.0000 -3861.5222 -4065.1681 369451.9076 -3861.5222 -4065.1681 LINE MINIMIZER BRACKET: DX 0.000167647 0.00017896 DU -10.0181 11.2655 DUDX -106656 -7743.33 144737 PRESSURE: 144 -4149.85 -99.7115 45.5908 -99.7115 -4291.58 -38.4686 45.5908 -38.4686 -3146.87 GPRESSURE: 144 -4324.3 -45.0842 -1.34654 -21.7725 -4516.65 -70.9368 38.6207 -91.4628 -3350.92 ENERGY: 144 1906.0550 3952.7685 6440.9964 11.6106 -76484.2478 -2108.1781 0.0000 0.0000 0.0000 -66280.9953 0.0000 -66280.9953 -66280.9953 0.0000 -3862.7661 -4063.9568 369451.9076 -3862.7661 -4063.9568 LINE MINIMIZER BRACKET: DX 1.7896e-05 0.000161064 DU -0.0320011 11.2975 DUDX -7743.33 4802.82 144737 PRESSURE: 145 -4150.14 -100.092 45.3785 -100.092 -4290.52 -38.3038 45.3785 -38.3038 -3146.3 GPRESSURE: 145 -4326.84 -46.2578 -0.95722 -22.5476 -4516.3 -70.6425 38.0506 -91.4743 -3350.13 ENERGY: 145 1906.1429 3953.6574 6441.0420 11.6128 -76484.3967 -2109.0659 0.0000 0.0000 0.0000 -66281.0075 0.0000 -66281.0075 -66281.0075 0.0000 -3862.3214 -4064.4213 369451.9076 -3862.3214 -4064.4213 LINE MINIMIZER BRACKET: DX 1.13757e-05 6.52038e-06 DU -0.0441865 0.0121855 DUDX -7743.33 174.628 4802.82 LINE MINIMIZER REDUCING GRADIENT FROM 493757 TO 493.757 PRESSURE: 146 -4168.05 -95.3396 45.5362 -95.3396 -4329.58 -38.0525 45.5362 -38.0525 -3176.54 GPRESSURE: 146 -4283.1 -25.3925 -11.9918 -11.1822 -4524.59 -72.9091 45.7182 -86.8312 -3368.57 ENERGY: 146 1906.0408 3930.9494 6439.7652 11.5672 -76488.2207 -2091.3985 0.0000 0.0000 0.0000 -66291.2966 0.0000 -66291.2966 -66291.2966 0.0000 -3891.3880 -4058.7535 369451.9076 -3891.3880 -4058.7535 PRESSURE: 147 -4171.43 -88.03 48.027 -88.03 -4368.88 -37.2817 48.027 -37.2817 -3207.17 GPRESSURE: 147 -4207.65 5.90255 -27.5266 5.65229 -4531.16 -75.4599 59.3377 -79.6315 -3388.2 ENERGY: 147 1909.2241 3910.5899 6438.5399 11.5451 -76492.0763 -2065.8602 0.0000 0.0000 0.0000 -66288.0375 0.0000 -66288.0375 -66288.0375 0.0000 -3915.8270 -4042.3346 369451.9076 -3915.8270 -4042.3346 LINE MINIMIZER BRACKET: DX 0.000101813 0.000101813 DU -10.2891 3.25913 DUDX -493757 -38815.4 109212 PRESSURE: 148 -4170.69 -93.6203 45.9212 -93.6203 -4340.33 -37.8875 45.9212 -37.8875 -3184.92 GPRESSURE: 148 -4266.13 -18.0246 -15.748 -7.17814 -4526.58 -73.5586 48.7297 -85.1414 -3373.83 ENERGY: 148 1906.5870 3925.1363 6439.4242 11.5588 -76489.2829 -2085.3048 0.0000 0.0000 0.0000 -66291.8814 0.0000 -66291.8814 -66291.8814 0.0000 -3898.6459 -4055.5119 369451.9076 -3898.6459 -4055.5119 LINE MINIMIZER BRACKET: DX 2.78987e-05 7.39145e-05 DU -0.584716 3.84385 DUDX -38815.4 -1466.93 109212 PRESSURE: 149 -4171.18 -93.129 46.0561 -93.129 -4343.18 -37.8326 46.0561 -37.8326 -3187.12 GPRESSURE: 149 -4261.2 -15.932 -16.8007 -6.04406 -4527.08 -73.73 49.6086 -84.6553 -3375.22 ENERGY: 149 1906.7730 3923.6258 6439.3345 11.5569 -76489.5524 -2083.5849 0.0000 0.0000 0.0000 -66291.8471 0.0000 -66291.8471 -66291.8471 0.0000 -3900.4941 -4054.4979 369451.9076 -3900.4941 -4054.4979 LINE MINIMIZER BRACKET: DX 2.78987e-05 7.39145e-06 DU -0.584716 0.0342957 DUDX -38815.4 -1466.93 8794.36 PRESSURE: 150 -4170.75 -93.5612 45.9371 -93.5612 -4340.67 -37.8805 45.9371 -37.8805 -3185.18 GPRESSURE: 150 -4265.54 -17.7756 -15.8728 -7.04251 -4526.64 -73.5785 48.8338 -85.0833 -3373.99 TIMING: 150 CPU: 22.6229, 0.143175/step Wall: 22.6229, 0.143175/step, 0.153117 hours remaining, 2547.382812 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: 150 1906.6084 3924.9542 6439.4134 11.5586 -76489.3143 -2085.1006 0.0000 0.0000 0.0000 -66291.8802 0.0000 -66291.8802 -66291.8802 0.0000 -3898.8682 -4055.3922 369451.9076 -3898.8682 -4055.3922 LINE MINIMIZER BRACKET: DX 2.78987e-05 8.87753e-07 DU -0.584716 0.0011482 DUDX -38815.4 -1466.93 -242.653 PRESSURE: 151 -4170.69 -93.6203 45.9212 -93.6203 -4340.33 -37.8875 45.9212 -37.8875 -3184.92 GPRESSURE: 151 -4266.13 -18.0246 -15.748 -7.17814 -4526.58 -73.5586 48.7297 -85.1414 -3373.83 ENERGY: 151 1906.5870 3925.1363 6439.4242 11.5588 -76489.2829 -2085.3048 0.0000 0.0000 0.0000 -66291.8814 0.0000 -66291.8814 -66291.8814 0.0000 -3898.6459 -4055.5119 369451.9076 -3898.6459 -4055.5119 LINE MINIMIZER REDUCING GRADIENT FROM 804560 TO 804.56 PRESSURE: 152 -4191.21 -92.7012 44.1081 -92.7012 -4368.8 -36.8479 44.1081 -36.8479 -3209.12 GPRESSURE: 152 -4252.16 -10.2516 -21.7682 -4.77335 -4532.7 -73.0906 50.308 -81.453 -3384.63 ENERGY: 152 1909.1358 3912.3520 6438.6131 11.5457 -76494.2233 -2077.0411 0.0000 0.0000 0.0000 -66299.6178 0.0000 -66299.6178 -66299.6178 0.0000 -3923.0443 -4056.4959 369451.9076 -3923.0443 -4056.4959 PRESSURE: 153 -4210.01 -91.5034 42.4 -91.5034 -4397.4 -35.8184 42.4 -35.8184 -3233.54 GPRESSURE: 153 -4234.71 -1.52168 -28.4573 -1.92133 -4538.71 -72.5579 52.2751 -77.4432 -3395.52 ENERGY: 153 1912.7807 3900.4790 6437.8231 11.5413 -76499.1584 -2067.5103 0.0000 0.0000 0.0000 -66304.0445 0.0000 -66304.0445 -66304.0445 0.0000 -3946.9837 -4056.3134 369451.9076 -3946.9837 -4056.3134 PRESSURE: 154 -4241.2 -88.0526 39.6403 -88.0526 -4454.64 -33.7656 39.6403 -33.7656 -3282.76 GPRESSURE: 154 -4187.52 19.297 -43.8819 5.51453 -4550.25 -71.3114 57.724 -68.3367 -3417.38 ENERGY: 154 1923.3556 3879.4723 6436.3087 11.5586 -76508.9788 -2043.8850 0.0000 0.0000 0.0000 -66302.1687 0.0000 -66302.1687 -66302.1687 0.0000 -3992.8687 -4051.7164 369451.9076 -3992.8687 -4051.7164 LINE MINIMIZER BRACKET: DX 3.74368e-05 7.48736e-05 DU -4.42672 1.87583 DUDX -162548 -72066.7 125748 PRESSURE: 155 -4222.66 -90.3909 41.266 -90.3909 -4418.63 -35.0537 41.266 -35.0537 -3251.74 GPRESSURE: 155 -4219.24 5.65657 -33.8424 0.55195 -4543.04 -72.1197 54.0515 -74.2394 -3403.61 ENERGY: 155 1916.1930 3892.2590 6437.2510 11.5436 -76502.7898 -2059.5124 0.0000 0.0000 0.0000 -66305.0557 0.0000 -66305.0557 -66305.0557 0.0000 -3964.3411 -4055.2970 369451.9076 -3964.3411 -4055.2970 LINE MINIMIZER BRACKET: DX 2.77795e-05 4.70941e-05 DU -1.01118 2.88701 DUDX -72066.7 -1545.25 125748 PRESSURE: 156 -4224.68 -90.1828 41.0931 -90.1828 -4422.23 -34.9253 41.0931 -34.9253 -3254.84 GPRESSURE: 156 -4216.38 6.93581 -34.7865 1.00359 -4543.77 -72.0433 54.3873 -73.6766 -3404.99 ENERGY: 156 1916.8312 3890.9153 6437.1552 11.5445 -76503.4074 -2058.0715 0.0000 0.0000 0.0000 -66305.0327 0.0000 -66305.0327 -66305.0327 0.0000 -3967.2487 -4055.0488 369451.9076 -3967.2487 -4055.0488 LINE MINIMIZER BRACKET: DX 2.77795e-05 4.70941e-06 DU -1.01118 0.0230209 DUDX -72066.7 -1545.25 10726.7 PRESSURE: 157 -4222.9 -90.3671 41.2451 -90.3671 -4419.06 -35.0386 41.2451 -35.0386 -3252.11 GPRESSURE: 157 -4218.9 5.80855 -33.9552 0.604799 -4543.13 -72.111 54.0915 -74.1725 -3403.78 ENERGY: 157 1916.2687 3892.0968 6437.2394 11.5437 -76502.8626 -2059.3407 0.0000 0.0000 0.0000 -66305.0546 0.0000 -66305.0546 -66305.0546 0.0000 -3964.6895 -4055.2671 369451.9076 -3964.6895 -4055.2671 LINE MINIMIZER BRACKET: DX 2.77795e-05 5.65569e-07 DU -1.01118 0.00106499 DUDX -72066.7 -1545.25 -76.6831 PRESSURE: 158 -4222.66 -90.3909 41.266 -90.3909 -4418.63 -35.0537 41.266 -35.0537 -3251.74 GPRESSURE: 158 -4219.24 5.65657 -33.8424 0.551949 -4543.04 -72.1197 54.0515 -74.2394 -3403.61 ENERGY: 158 1916.1930 3892.2590 6437.2510 11.5436 -76502.7898 -2059.5124 0.0000 0.0000 0.0000 -66305.0557 0.0000 -66305.0557 -66305.0557 0.0000 -3964.3411 -4055.2970 369451.9076 -3964.3411 -4055.2970 LINE MINIMIZER REDUCING GRADIENT FROM 1.21164e+06 TO 1211.64 PRESSURE: 159 -4260.59 -91.5633 36.0974 -91.5633 -4455.14 -34.0532 36.0974 -34.0532 -3284.51 GPRESSURE: 159 -4230.11 4.78039 -37.7013 -2.86192 -4552.27 -69.769 49.0813 -70.8403 -3414.79 ENERGY: 159 1922.8972 3879.9885 6436.3144 11.5559 -76510.5145 -2054.3636 0.0000 0.0000 0.0000 -66314.1221 0.0000 -66314.1221 -66314.1221 0.0000 -4000.0785 -4065.7231 369451.9076 -4000.0785 -4065.7231 PRESSURE: 160 -4297.35 -92.0392 30.5958 -92.0392 -4491.33 -33.107 30.5958 -33.107 -3317.24 GPRESSURE: 160 -4238.44 4.5073 -41.8968 -4.94151 -4561.04 -67.33 43.3273 -67.3081 -3425.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 1930.8565 3869.0607 6435.4107 11.5799 -76518.2294 -2047.5986 0.0000 0.0000 0.0000 -66318.9202 0.0000 -66318.9202 -66318.9202 0.0000 -4035.3067 -4074.9293 369451.9076 -4035.3067 -4074.9293 PRESSURE: 161 -4364.83 -89.5891 18.3977 -89.5891 -4561.64 -31.6993 18.3977 -31.6993 -3382.22 GPRESSURE: 161 -4243.28 7.13249 -51.8201 -2.7388 -4576.62 -62.6915 28.9733 -60.0626 -3443.86 ENERGY: 161 1950.4463 3851.2419 6433.7015 11.6628 -76533.7367 -2027.3118 0.0000 0.0000 0.0000 -66313.9960 0.0000 -66313.9960 -66313.9960 0.0000 -4102.8962 -4087.9213 369451.9076 -4102.8962 -4087.9213 LINE MINIMIZER BRACKET: DX 2.81579e-05 5.63157e-05 DU -4.79808 4.92424 DUDX -248814 -90883.7 281152 PRESSURE: 162 -4315.48 -91.9067 27.6364 -91.9067 -4509.6 -32.6684 27.6364 -32.6684 -3333.89 GPRESSURE: 162 -4241.43 4.70953 -44.2166 -5.30749 -4565.32 -66.0884 40.0436 -65.4721 -3430.4 ENERGY: 162 1935.3880 3864.0089 6434.9628 11.5966 -76522.1890 -2043.3898 0.0000 0.0000 0.0000 -66319.6225 0.0000 -66319.6225 -66319.6225 0.0000 -4052.9927 -4079.0490 369451.9076 -4052.9927 -4079.0490 LINE MINIMIZER BRACKET: DX 1.43508e-05 4.19649e-05 DU -0.702281 5.62652 DUDX -90883.7 -4122.25 281152 PRESSURE: 163 -4320.69 -91.8081 26.7514 -91.8081 -4514.89 -32.557 26.7514 -32.557 -3338.76 GPRESSURE: 163 -4242.12 4.8248 -44.9188 -5.30591 -4566.52 -65.7382 39.0371 -64.9418 -3431.84 ENERGY: 163 1936.7731 3862.5978 6434.8335 11.6020 -76523.3422 -2042.0483 0.0000 0.0000 0.0000 -66319.5841 0.0000 -66319.5841 -66319.5841 0.0000 -4058.1107 -4080.1581 369451.9076 -4058.1107 -4080.1581 LINE MINIMIZER BRACKET: DX 1.43508e-05 4.19649e-06 DU -0.702281 0.0383517 DUDX -90883.7 -4122.25 22170.8 PRESSURE: 164 -4316.29 -91.8973 27.5019 -91.8973 -4510.42 -32.6508 27.5019 -32.6508 -3334.65 GPRESSURE: 164 -4241.54 4.72176 -44.3228 -5.31428 -4565.5 -66.0338 39.891 -65.3898 -3430.62 ENERGY: 164 1935.6015 3863.7876 6434.9427 11.5974 -76522.3660 -2043.1848 0.0000 0.0000 0.0000 -66319.6216 0.0000 -66319.6216 -66319.6216 0.0000 -4053.7874 -4079.2219 369451.9076 -4053.7874 -4079.2219 LINE MINIMIZER BRACKET: DX 1.43508e-05 6.52238e-07 DU -0.702281 0.000918852 DUDX -90883.7 -4122.25 -64.5179 PRESSURE: 165 -4315.48 -91.9067 27.6364 -91.9067 -4509.6 -32.6684 27.6364 -32.6684 -3333.89 GPRESSURE: 165 -4241.43 4.70952 -44.2166 -5.3075 -4565.32 -66.0884 40.0436 -65.4721 -3430.4 ENERGY: 165 1935.3880 3864.0089 6434.9628 11.5966 -76522.1890 -2043.3898 0.0000 0.0000 0.0000 -66319.6225 0.0000 -66319.6225 -66319.6225 0.0000 -4052.9927 -4079.0490 369451.9076 -4052.9927 -4079.0490 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.23644e+06 TO 1236.44 PRESSURE: 166 -4446.25 -101.866 4.32468 -101.866 -4517.35 -37.9851 4.32468 -37.9851 -3353.16 GPRESSURE: 166 -4497.23 -77.9386 -7.82915 -49.8258 -4580.64 -57.9057 -9.02353 -79.7571 -3421.46 ENERGY: 166 1921.5005 3860.9936 6434.5790 11.5888 -76531.5608 -2109.6808 0.0000 0.0000 0.0000 -66412.5797 0.0000 -66412.5797 -66412.5797 0.0000 -4105.5887 -4166.4422 369451.9076 -4105.5887 -4166.4422 PRESSURE: 167 -4479.72 -97.9342 2.5451 -97.9342 -4522.37 -39.6568 2.5451 -39.6568 -3366.19 GPRESSURE: 167 -4551.5 -92.4689 6.64066 -61.1243 -4584.52 -53.0873 -14.2277 -78.9163 -3415.92 ENERGY: 167 1915.7620 3860.0897 6434.2065 11.5811 -76540.8655 -2127.0337 0.0000 0.0000 0.0000 -66446.2598 0.0000 -66446.2598 -66446.2598 0.0000 -4122.7626 -4183.9811 369451.9076 -4122.7626 -4183.9811 PRESSURE: 168 -4498.88 -85.946 9.58055 -85.946 -4532.7 -40.9692 9.58055 -40.9692 -3386.22 GPRESSURE: 168 -4562.47 -88.7742 24.5474 -65.3104 -4585.35 -44.2165 -7.46191 -69.8025 -3401.67 ENERGY: 168 1924.6596 3864.9881 6433.5096 11.5664 -76559.4625 -2131.7165 0.0000 0.0000 0.0000 -66456.4553 0.0000 -66456.4553 -66456.4553 0.0000 -4139.2644 -4183.1638 369451.9076 -4139.2644 -4183.1638 PRESSURE: 169 -4523.32 -72.4292 27.9858 -72.4292 -4570.03 -39.6118 27.9858 -39.6118 -3407.72 GPRESSURE: 169 -4538.54 -67.7619 48.2799 -61.9551 -4577.6 -21.5574 3.81562 -40.7877 -3343.89 ENERGY: 169 1992.7334 3900.0425 6432.5544 11.5387 -76596.5833 -2110.1999 0.0000 0.0000 0.0000 -66369.9141 0.0000 -66369.9141 -66369.9141 0.0000 -4167.0221 -4153.3425 369451.9076 -4167.0221 -4153.3425 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -10.1955 86.5411 DUDX -157608 52302.6 258430 PRESSURE: 170 -4495.08 -89.1281 7.15069 -89.1281 -4529.45 -40.6998 7.15069 -40.6998 -3381.15 GPRESSURE: 170 -4563.39 -91.1609 20.0275 -65.04 -4585.55 -46.8143 -9.7683 -72.7955 -3406.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 1919.7398 3862.6684 6433.6986 11.5705 -76554.1748 -2132.1129 0.0000 0.0000 0.0000 -66458.6104 0.0000 -66458.6104 -66458.6104 0.0000 -4135.2260 -4185.1285 369451.9076 -4135.2260 -4185.1285 LINE MINIMIZER BRACKET: DX 0.000183333 7.26671e-05 DU -12.3506 2.15511 DUDX -157608 6265.76 52302.6 PRESSURE: 171 -4494.05 -89.9778 6.56801 -89.9778 -4528.68 -40.6205 6.56801 -40.6205 -3379.8 GPRESSURE: 171 -4563.35 -91.6708 18.8376 -64.8976 -4585.56 -47.4531 -10.3456 -73.5093 -3407.55 ENERGY: 171 1918.7729 3862.2001 6433.7476 11.5715 -76552.8445 -2132.0583 0.0000 0.0000 0.0000 -66458.6106 0.0000 -66458.6106 -66458.6106 0.0000 -4134.1745 -4185.4850 369451.9076 -4134.1745 -4185.4850 LINE MINIMIZER BRACKET: DX 0.000165 1.83333e-05 DU -12.3508 0.00020412 DUDX -157608 -6454.91 6265.76 LINE MINIMIZER REDUCING GRADIENT FROM 164682 TO 164.682 PRESSURE: 172 -4517.52 -92.659 2.76653 -92.659 -4549.54 -43.1629 2.76653 -43.1629 -3402.95 GPRESSURE: 172 -4575.91 -96.2925 12.9027 -71.2988 -4594.66 -47.8924 -13.3558 -72.238 -3419.34 ENERGY: 172 1916.4321 3849.9155 6433.0116 11.5667 -76565.5638 -2137.1901 0.0000 0.0000 0.0000 -66491.8279 0.0000 -66491.8279 -66491.8279 0.0000 -4156.6691 -4196.6373 369451.9076 -4156.6691 -4196.6373 PRESSURE: 173 -4541.32 -95.0186 -0.616376 -95.0186 -4570.77 -45.6136 -0.616376 -45.6136 -3425.27 GPRESSURE: 173 -4587.9 -100.664 7.34265 -77.365 -4603.6 -48.0801 -16.37 -70.5596 -3429.58 ENERGY: 173 1916.6123 3838.8522 6432.2872 11.5621 -76578.2578 -2141.2732 0.0000 0.0000 0.0000 -66520.2171 0.0000 -66520.2171 -66520.2171 0.0000 -4179.1197 -4207.0245 369451.9076 -4179.1197 -4207.0245 PRESSURE: 174 -4590.48 -98.7648 -6.32476 -98.7648 -4614.54 -50.5805 -6.32476 -50.5805 -3468.58 GPRESSURE: 174 -4610.72 -108.641 -2.86925 -88.5612 -4621.18 -48.1247 -22.4778 -66.5654 -3446.91 ENERGY: 174 1924.7600 3820.3491 6430.8644 11.5540 -76603.6925 -2146.9566 0.0000 0.0000 0.0000 -66563.1217 0.0000 -66563.1217 -66563.1217 0.0000 -4224.5358 -4226.2690 369451.9076 -4224.5358 -4226.2690 PRESSURE: 175 -4696.21 -103.261 -14.8508 -103.261 -4708.77 -61.1824 -14.8508 -61.1824 -3554.4 GPRESSURE: 175 -4653.12 -122.338 -21.0316 -108.365 -4656.71 -47.7535 -35.4961 -57.5033 -3474.72 ENERGY: 175 1973.5125 3797.5193 6428.0687 11.5413 -76654.6832 -2151.4761 0.0000 0.0000 0.0000 -66595.5175 0.0000 -66595.5175 -66595.5175 0.0000 -4319.7913 -4261.5163 369451.9076 -4319.7913 -4261.5163 PRESSURE: 176 -4944.45 -104.772 -25.8889 -104.772 -4928.4 -88.1398 -25.8889 -88.1398 -3738.93 GPRESSURE: 176 -4732.38 -143.952 -55.0764 -142.441 -4734.32 -50.4115 -65.4253 -42.483 -3522.43 ENERGY: 176 2209.4762 3805.2158 6422.3883 11.5306 -76756.9244 -2144.8143 0.0000 0.0000 0.0000 -66453.1278 0.0000 -66453.1278 -66453.1278 0.0000 -4537.2591 -4329.7137 369451.9076 -4537.2591 -4329.7137 LINE MINIMIZER BRACKET: DX 0.000865785 0.00173157 DU -32.3959 142.39 DUDX -78147.2 2875.11 161763 PRESSURE: 177 -4685.14 -102.957 -14.1269 -102.957 -4698.9 -60.0555 -14.1269 -60.0555 -3545.7 GPRESSURE: 177 -4649.02 -121.075 -19.3007 -106.5 -4653.08 -47.7727 -34.1368 -58.4122 -3472.15 ENERGY: 177 1966.6343 3798.9688 6428.3475 11.5423 -76649.5701 -2151.3317 0.0000 0.0000 0.0000 -66595.4089 0.0000 -66595.4089 -66595.4089 0.0000 -4309.9111 -4258.0825 369451.9076 -4309.9111 -4258.0825 LINE MINIMIZER BRACKET: DX 8.65785e-05 0.00173157 DU -0.108646 142.39 DUDX -5107.81 2875.11 161763 PRESSURE: 178 -4692.34 -103.163 -14.6036 -103.163 -4705.33 -60.7896 -14.6036 -60.7896 -3551.38 GPRESSURE: 178 -4651.69 -121.905 -20.4327 -107.723 -4655.46 -47.7606 -35.0229 -57.8209 -3473.84 ENERGY: 178 1971.0670 3798.0031 6428.1658 11.5416 -76652.9089 -2151.4323 0.0000 0.0000 0.0000 -66595.5637 0.0000 -66595.5637 -66595.5637 0.0000 -4316.3484 -4260.3283 369451.9076 -4316.3484 -4260.3283 LINE MINIMIZER BRACKET: DX 5.64426e-05 3.01359e-05 DU -0.154796 0.0461493 DUDX -5107.81 98.4647 2875.11 LINE MINIMIZER REDUCING GRADIENT FROM 267879 TO 267.879 PRESSURE: 179 -4681.77 -88.8175 1.66783 -88.8175 -4696.68 -69.1932 1.66783 -69.1932 -3554.17 GPRESSURE: 179 -4626.32 -108.351 -4.70522 -96.4206 -4647.76 -56.0465 -15.2356 -64.0377 -3481.6 ENERGY: 179 1953.2535 3758.2511 6424.0252 11.5043 -76688.7741 -2152.1339 0.0000 0.0000 0.0000 -66693.8739 0.0000 -66693.8739 -66693.8739 0.0000 -4310.8719 -4251.8950 369451.9076 -4310.8719 -4251.8950 PRESSURE: 180 -4680.07 -74.588 16.1118 -74.588 -4693.79 -79.994 16.1118 -79.994 -3562.78 GPRESSURE: 180 -4603.09 -95.4285 8.31681 -85.5289 -4640.6 -65.4052 1.29822 -71.4099 -3490.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 1960.4900 3727.3063 6420.0013 11.4704 -76724.7536 -2150.6416 0.0000 0.0000 0.0000 -66756.1272 0.0000 -66756.1272 -66756.1272 0.0000 -4312.2149 -4244.6803 369451.9076 -4312.2149 -4244.6803 PRESSURE: 181 -4705.76 -47.9548 39.0141 -47.9548 -4705.28 -108.166 39.0141 -108.166 -3598.49 GPRESSURE: 181 -4563.82 -72.0697 25.8424 -65.3656 -4627.86 -88.5466 25.0438 -89.7201 -3511.96 ENERGY: 181 2055.8074 3690.8798 6412.3957 11.4128 -76796.9280 -2142.2425 0.0000 0.0000 0.0000 -66768.6749 0.0000 -66768.6749 -66768.6749 0.0000 -4336.5123 -4234.5482 369451.9076 -4336.5123 -4234.5482 PRESSURE: 182 -4883.18 -12.8147 59.7827 -12.8147 -4789.01 -191.355 59.7827 -191.355 -3744.5 GPRESSURE: 182 -4517.24 -38.5867 31.4409 -35.4567 -4594.25 -159.776 38.284 -140.858 -3564.94 ENERGY: 182 2612.8334 3712.8095 6399.1655 11.3382 -76941.9159 -2101.1098 0.0000 0.0000 0.0000 -66306.8791 0.0000 -66306.8791 -66306.8791 0.0000 -4472.2312 -4225.4768 369451.9076 -4472.2312 -4225.4768 LINE MINIMIZER BRACKET: DX 0.00086775 0.0017355 DU -12.5477 461.796 DUDX -101239 74510.1 467351 PRESSURE: 183 -4690.09 -58.6777 30.4595 -58.6777 -4697.71 -95.3615 30.4595 -95.3615 -3580.54 GPRESSURE: 183 -4579.03 -81.4055 19.9075 -73.5149 -4633.01 -78.0738 16.6042 -81.5108 -3502.27 ENERGY: 183 2002.2409 3702.0921 6415.5021 11.4353 -76766.6823 -2146.6010 0.0000 0.0000 0.0000 -66782.0129 0.0000 -66782.0129 -66782.0129 0.0000 -4322.7778 -4238.1035 369451.9076 -4322.7778 -4238.1035 LINE MINIMIZER BRACKET: DX 0.000504391 0.000363359 DU -25.8857 13.3381 DUDX -101239 -551.098 74510.1 PRESSURE: 184 -4691.34 -57.5759 31.3703 -57.5759 -4698.3 -96.5799 31.3703 -96.5799 -3582.14 GPRESSURE: 184 -4577.44 -80.4447 20.5774 -72.6828 -4632.49 -79.0689 17.5299 -82.2991 -3503.2 ENERGY: 184 2006.6918 3700.7123 6415.1862 11.4330 -76769.7132 -2146.2198 0.0000 0.0000 0.0000 -66781.9097 0.0000 -66781.9097 -66781.9097 0.0000 -4323.9275 -4237.7131 369451.9076 -4323.9275 -4237.7131 LINE MINIMIZER BRACKET: DX 0.000504391 3.63359e-05 DU -25.8857 0.103167 DUDX -101239 -551.098 6853.31 PRESSURE: 185 -4690.23 -58.561 30.5556 -58.561 -4697.77 -95.485 30.5556 -95.485 -3580.7 GPRESSURE: 185 -4578.89 -81.3033 19.9798 -73.4252 -4632.96 -78.1752 16.7018 -81.5919 -3502.37 ENERGY: 185 2002.6770 3701.9515 6415.4705 11.4351 -76766.9948 -2146.5634 0.0000 0.0000 0.0000 -66782.0242 0.0000 -66782.0242 -66782.0242 0.0000 -4322.9004 -4238.0739 369451.9076 -4322.9004 -4238.0739 LINE MINIMIZER BRACKET: DX 3.63359e-06 3.27023e-05 DU -0.0112687 0.114435 DUDX -551.098 188.296 6853.31 LINE MINIMIZER REDUCING GRADIENT FROM 473225 TO 473.225 PRESSURE: 186 -4846.52 -93.2853 -29.7451 -93.2853 -4764.18 -111.154 -29.7451 -111.154 -3626.32 GPRESSURE: 186 -4722.71 -112.638 -31.4102 -101.326 -4693.15 -96.916 -30.5995 -93.9838 -3561.97 ENERGY: 186 1972.7153 3652.1597 6404.1116 11.4099 -76892.4458 -2133.8327 0.0000 0.0000 0.0000 -66985.8821 0.0000 -66985.8821 -66985.8821 0.0000 -4412.3376 -4325.9434 369451.9076 -4412.3376 -4325.9434 PRESSURE: 187 -5084.46 -132.791 -102.034 -132.791 -4877.5 -145.899 -102.034 -145.899 -3739.29 GPRESSURE: 187 -4896.42 -156.062 -103.042 -140.184 -4750.08 -129.964 -100.972 -118.579 -3635.4 ENERGY: 187 2168.6927 3678.1993 6394.0494 11.4032 -77018.9749 -2105.8698 0.0000 0.0000 0.0000 -66872.5000 0.0000 -66872.5000 -66872.5000 0.0000 -4567.0818 -4427.2999 369451.9076 -4567.0818 -4427.2999 LINE MINIMIZER BRACKET: DX 0.00075944 0.00075944 DU -203.858 113.382 DUDX -473225 -62193 365050 PRESSURE: 188 -4876.33 -98.6727 -39.7032 -98.6727 -4778.01 -114.949 -39.7032 -114.949 -3638.75 GPRESSURE: 188 -4746.39 -118.211 -40.8993 -106.301 -4701.76 -100.665 -39.6251 -96.658 -3572.03 ENERGY: 188 1987.1726 3651.1893 6402.5462 11.4077 -76910.9847 -2130.7431 0.0000 0.0000 0.0000 -66989.4120 0.0000 -66989.4120 -66989.4120 0.0000 -4431.0336 -4340.0619 369451.9076 -4431.0336 -4340.0619 LINE MINIMIZER BRACKET: DX 0.000111664 0.000647775 DU -3.52997 116.912 DUDX -62193 -817.323 365050 PRESSURE: 189 -4894.49 -101.869 -45.5636 -101.869 -4786.49 -117.364 -45.5636 -117.364 -3646.6 GPRESSURE: 189 -4760.47 -121.585 -46.5668 -109.321 -4706.72 -103.012 -45.0516 -98.3639 -3577.97 ENERGY: 189 1997.7969 3651.3815 6401.6514 11.4067 -76921.7492 -2128.7978 0.0000 0.0000 0.0000 -66988.3104 0.0000 -66988.3104 -66988.3104 0.0000 -4442.5241 -4348.3831 369451.9076 -4442.5241 -4348.3831 LINE MINIMIZER BRACKET: DX 0.000111664 6.47775e-05 DU -3.52997 1.10159 DUDX -62193 -817.323 34968.2 PRESSURE: 190 -4878.12 -98.9969 -40.2861 -98.9969 -4778.86 -115.192 -40.2861 -115.192 -3639.53 GPRESSURE: 190 -4747.79 -118.551 -41.46 -106.606 -4702.27 -100.903 -40.1606 -96.8319 -3572.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 1988.1610 3651.1835 6402.4562 11.4076 -76912.0679 -2130.5537 0.0000 0.0000 0.0000 -66989.4133 0.0000 -66989.4133 -66989.4133 0.0000 -4432.1689 -4340.8976 369451.9076 -4432.1689 -4340.8976 LINE MINIMIZER BRACKET: DX 6.47775e-06 5.82998e-05 DU -0.00123228 1.10282 DUDX -817.323 2754.88 34968.2 LINE MINIMIZER REDUCING GRADIENT FROM 306088 TO 306.088 PRESSURE: 191 -4835.45 -101.846 -22.6381 -101.846 -4792.62 -115.151 -22.6381 -115.151 -3646.6 GPRESSURE: 191 -4726.49 -120.55 -20.3989 -105.628 -4716.32 -102.593 -20.6273 -100.002 -3573.53 ENERGY: 191 1961.4121 3640.5322 6396.9289 11.3497 -76985.9736 -2125.9573 0.0000 0.0000 0.0000 -67101.7080 0.0000 -67101.7080 -67101.7080 0.0000 -4424.8877 -4338.7805 369451.9076 -4424.8877 -4338.7805 PRESSURE: 192 -4810.25 -105.703 -6.93202 -105.703 -4815.94 -115.333 -6.93202 -115.333 -3665.36 GPRESSURE: 192 -4709.07 -124.519 -2.69788 -106.486 -4729.18 -104.621 -4.61769 -103.634 -3577.42 ENERGY: 192 1972.2628 3642.8735 6391.6785 11.2954 -77060.3562 -2118.9506 0.0000 0.0000 0.0000 -67161.1967 0.0000 -67161.1967 -67161.1967 0.0000 -4430.5162 -4338.5576 369451.9076 -4430.5162 -4338.5576 PRESSURE: 193 -4813.79 -114.707 18.8106 -114.707 -4888.82 -117.257 18.8106 -117.257 -3736.9 GPRESSURE: 193 -4686.41 -137.992 22.9783 -112.611 -4751.89 -111.803 16.771 -113.189 -3593.54 ENERGY: 193 2099.9577 3688.8677 6382.2026 11.1979 -77210.0008 -2098.1281 0.0000 0.0000 0.0000 -67125.9029 0.0000 -67125.9029 -67125.9029 0.0000 -4479.8343 -4343.9466 369451.9076 -4479.8343 -4343.9466 LINE MINIMIZER BRACKET: DX 0.000454723 0.000909445 DU -59.4887 35.2938 DUDX -188473 -73317.4 148489 PRESSURE: 194 -4803.26 -108.501 2.3568 -108.501 -4835.98 -115.723 2.3568 -115.723 -3683.81 GPRESSURE: 194 -4699.73 -128.104 7.12551 -107.865 -4736.91 -106.456 3.97309 -106.417 -3581.48 ENERGY: 194 1998.8980 3651.7347 6388.4223 11.2619 -77109.0872 -2113.1413 0.0000 0.0000 0.0000 -67171.9114 0.0000 -67171.9114 -67171.9114 0.0000 -4441.0144 -4339.3742 369451.9076 -4441.0144 -4339.3742 LINE MINIMIZER BRACKET: DX 0.000297337 0.000612108 DU -10.7147 46.0085 DUDX -73317.4 623.428 148489 PRESSURE: 195 -4803.63 -108.235 1.4715 -108.235 -4833.82 -115.665 1.4715 -115.665 -3681.75 GPRESSURE: 195 -4700.61 -127.731 6.21281 -107.719 -4736.17 -106.243 3.1898 -106.115 -3581.02 ENERGY: 195 1995.5568 3650.5819 6388.7413 11.2652 -77104.2224 -2113.7653 0.0000 0.0000 0.0000 -67171.8425 0.0000 -67171.8425 -67171.8425 0.0000 -4439.7348 -4339.2686 369451.9076 -4439.7348 -4339.2686 LINE MINIMIZER BRACKET: DX 2.97337e-05 0.000612108 DU -0.0689067 46.0085 DUDX -6718.11 623.428 148489 PRESSURE: 196 -4803.3 -108.474 2.25502 -108.474 -4835.74 -115.715 2.25502 -115.715 -3683.58 GPRESSURE: 196 -4699.83 -128.066 7.02055 -107.851 -4736.83 -106.43 3.88246 -106.382 -3581.43 ENERGY: 196 1998.5368 3651.6097 6388.4560 11.2623 -77108.5712 -2113.2079 0.0000 0.0000 0.0000 -67171.9142 0.0000 -67171.9142 -67171.9142 0.0000 -4440.8759 -4339.3624 369451.9076 -4440.8759 -4339.3624 LINE MINIMIZER BRACKET: DX 2.65822e-05 3.15157e-06 DU -0.0717001 0.00279331 DUDX -6718.11 -154.122 623.428 LINE MINIMIZER REDUCING GRADIENT FROM 267918 TO 267.918 PRESSURE: 197 -4839.72 -113.011 -8.67577 -113.011 -4851.34 -121.928 -8.67577 -121.928 -3710.41 GPRESSURE: 197 -4749.54 -129.608 -5.65692 -107.757 -4769.88 -109.479 -7.54538 -108.245 -3612.94 ENERGY: 197 1976.2161 3654.1385 6383.6127 11.2402 -77183.8742 -2106.2192 0.0000 0.0000 0.0000 -67264.8858 0.0000 -67264.8858 -67264.8858 0.0000 -4467.1578 -4377.4517 369451.9076 -4467.1578 -4377.4517 PRESSURE: 198 -4887.21 -118.843 -22.786 -118.843 -4874.58 -129.526 -22.786 -129.526 -3745.85 GPRESSURE: 198 -4802.95 -132.322 -21.5119 -108.854 -4802.2 -114.369 -22.1549 -111.447 -3647.3 ENERGY: 198 1982.6707 3663.4597 6378.9378 11.2219 -77259.6374 -2097.3682 0.0000 0.0000 0.0000 -67320.7155 0.0000 -67320.7155 -67320.7155 0.0000 -4502.5466 -4417.4846 369451.9076 -4502.5466 -4417.4846 PRESSURE: 199 -5014.63 -133.918 -61.1929 -133.918 -4943.29 -149.207 -61.1929 -149.207 -3843.22 GPRESSURE: 199 -4920.75 -140.854 -63.3267 -114.406 -4864.83 -130.205 -61.6516 -122.496 -3724.78 ENERGY: 199 2079.5471 3703.0405 6370.0542 11.1969 -77412.1015 -2074.5343 0.0000 0.0000 0.0000 -67322.7971 0.0000 -67322.7971 -67322.7971 0.0000 -4600.3779 -4503.4555 369451.9076 -4600.3779 -4503.4555 PRESSURE: 200 -5400.45 -178.842 -184.194 -178.842 -5166.63 -207.067 -184.194 -207.067 -4149.2 GPRESSURE: 200 -5203.95 -171.055 -192.17 -140.671 -4985.94 -184.002 -185.226 -162.739 -3915.53 TIMING: 200 CPU: 29.7491, 0.142524/step Wall: 29.7491, 0.142524/step, 0.150442 hours remaining, 2563.085938 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 2598.6197 3871.2961 6353.7733 11.2035 -77721.5588 -2009.6542 0.0000 0.0000 0.0000 -66896.3204 0.0000 -66896.3204 -66896.3204 0.0000 -4905.4262 -4701.8070 369451.9076 -4905.4262 -4701.8070 LINE MINIMIZER BRACKET: DX 0.000834942 0.00166988 DU -2.08159 426.477 DUDX -89531.4 83737 428303 PRESSURE: 201 -4947.4 -126.036 -40.7664 -126.036 -4906.19 -138.935 -40.7664 -138.935 -3791.49 GPRESSURE: 201 -4861.72 -136.197 -41.2673 -111.138 -4834.65 -121.535 -40.6901 -116.374 -3685.71 ENERGY: 201 2018.7028 3680.2833 6374.2949 11.2070 -77337.9186 -2086.4448 0.0000 0.0000 0.0000 -67339.8754 0.0000 -67339.8754 -67339.8754 0.0000 -4548.3599 -4460.6919 369451.9076 -4548.3599 -4460.6919 LINE MINIMIZER BRACKET: DX 0.000429541 0.000405401 DU -19.1599 17.0783 DUDX -89531.4 75.1682 83737 LINE MINIMIZER REDUCING GRADIENT FROM 424416 TO 424.416 PRESSURE: 202 -4860.85 -126.971 -7.32239 -126.971 -4847.77 -127.125 -7.32239 -127.125 -3729.26 GPRESSURE: 202 -4793.54 -129.78 -11.5787 -101.463 -4810.98 -105.991 -4.17196 -96.6472 -3652.95 ENERGY: 202 1980.5993 3682.5454 6362.1495 11.0925 -77515.4229 -2055.4159 0.0000 0.0000 0.0000 -67534.4521 0.0000 -67534.4521 -67534.4521 0.0000 -4479.2924 -4419.1539 369451.9076 -4479.2924 -4419.1539 PRESSURE: 203 -4829.47 -133.683 15.7551 -133.683 -4831.93 -120.571 15.7551 -120.571 -3709.42 GPRESSURE: 203 -4737.41 -126.652 4.01951 -95.2381 -4786.96 -97.4169 19.1063 -83.0649 -3627.87 ENERGY: 203 2059.3552 3717.9014 6350.6929 10.9959 -77695.3393 -2014.7644 0.0000 0.0000 0.0000 -67571.1584 0.0000 -67571.1584 -67571.1584 0.0000 -4456.9421 -4384.0796 369451.9076 -4456.9421 -4384.0796 PRESSURE: 204 -4930.47 -161.664 25.046 -161.664 -4921.3 -130.472 25.046 -130.472 -3794.3 GPRESSURE: 204 -4655.02 -125.522 -9.23474 -84.4006 -4734.43 -104.964 14.5239 -80.0059 -3596.32 ENERGY: 204 2568.6886 3888.8786 6329.9133 10.8565 -78062.5209 -1899.4556 0.0000 0.0000 0.0000 -67163.6395 0.0000 -67163.6395 -67163.6395 0.0000 -4548.6889 -4328.5915 369451.9076 -4548.6889 -4328.5915 LINE MINIMIZER BRACKET: DX 0.000645394 0.00129079 DU -36.7063 407.519 DUDX -179243 65660 570670 PRESSURE: 205 -4832.47 -131.319 10.615 -131.319 -4832.12 -121.808 10.615 -121.808 -3710.47 GPRESSURE: 205 -4751.31 -127.183 1.23394 -96.6293 -4793.44 -99.1466 14.227 -86.1251 -3633.76 ENERGY: 205 2026.8137 3705.1450 6353.6991 11.0200 -77646.8895 -2026.6126 0.0000 0.0000 0.0000 -67576.8243 0.0000 -67576.8243 -67576.8243 0.0000 -4458.3502 -4392.8378 369451.9076 -4458.3502 -4392.8378 LINE MINIMIZER BRACKET: DX 0.000472477 0.000172917 DU -42.3722 5.6659 DUDX -179243 -218.791 65660 LINE MINIMIZER REDUCING GRADIENT FROM 376481 TO 376.481 PRESSURE: 206 -4849.01 -124.675 -15.7065 -124.675 -4827.98 -135.742 -15.7065 -135.742 -3707.05 GPRESSURE: 206 -4810.12 -121.647 -18.4565 -92.4176 -4831.85 -114.542 -6.1054 -105.102 -3680.24 ENERGY: 206 1979.6505 3703.2331 6341.2889 10.9520 -77819.4148 -1987.3019 0.0000 0.0000 0.0000 -67771.5923 0.0000 -67771.5923 -67771.5923 0.0000 -4461.3475 -4440.7356 369451.9076 -4461.3475 -4440.7356 PRESSURE: 207 -4915.01 -122.683 -54.0224 -122.683 -4862.27 -154.855 -54.0224 -154.855 -3744.36 GPRESSURE: 207 -4878.11 -119.769 -47.752 -91.8055 -4871.46 -134.729 -36.7163 -128.629 -3733.95 ENERGY: 207 2026.9053 3724.2537 6329.7107 10.8956 -77994.3687 -1940.4260 0.0000 0.0000 0.0000 -67843.0294 0.0000 -67843.0294 -67843.0294 0.0000 -4507.2156 -4494.5063 369451.9076 -4507.2156 -4494.5063 PRESSURE: 208 -5193.9 -134.426 -165.22 -134.426 -5047.33 -209.542 -165.22 -209.542 -3941.9 GPRESSURE: 208 -5043.71 -127.584 -135.244 -102.559 -4952.73 -190.726 -129.048 -191.376 -3863.14 ENERGY: 208 2404.7297 3835.5612 6309.0713 10.8302 -78351.7312 -1823.8520 0.0000 0.0000 0.0000 -67615.3909 0.0000 -67615.3909 -67615.3909 0.0000 -4727.7097 -4619.8631 369451.9076 -4727.7097 -4619.8631 LINE MINIMIZER BRACKET: DX 0.000681152 0.0013623 DU -71.4372 227.639 DUDX -195398 -14462.5 349148 PRESSURE: 209 -4934.14 -122.881 -63.0689 -122.881 -4873.78 -159.302 -63.0689 -159.302 -3756.71 GPRESSURE: 209 -4892.89 -119.837 -54.7446 -92.1446 -4879.5 -139.357 -44.044 -133.906 -3745.55 ENERGY: 209 2047.6777 3731.2303 6327.4960 10.8859 -78029.6497 -1930.1545 0.0000 0.0000 0.0000 -67842.5143 0.0000 -67842.5143 -67842.5143 0.0000 -4521.5423 -4505.9802 369451.9076 -4521.5423 -4505.9802 LINE MINIMIZER BRACKET: DX 0.000681152 0.00013623 DU -71.4372 0.515183 DUDX -195398 -14462.5 21765.4 PRESSURE: 210 -4922.35 -122.736 -57.5597 -122.736 -4866.65 -156.572 -57.5597 -156.572 -3749.06 GPRESSURE: 210 -4883.91 -119.777 -50.4844 -91.92 -4874.65 -136.518 -39.5783 -130.677 -3738.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 2034.6871 3726.9082 6328.8288 10.8917 -78008.3388 -1936.3907 0.0000 0.0000 0.0000 -67843.4136 0.0000 -67843.4136 -67843.4136 0.0000 -4512.6864 -4499.0227 369451.9076 -4512.6864 -4499.0227 LINE MINIMIZER BRACKET: DX 5.39961e-05 8.22343e-05 DU -0.384194 0.899377 DUDX -14462.5 -106.211 21765.4 LINE MINIMIZER REDUCING GRADIENT FROM 457755 TO 457.755 PRESSURE: 211 -4830.01 -121.991 -27.9333 -121.991 -4834.1 -138.154 -27.9333 -138.154 -3715.75 GPRESSURE: 211 -4793.37 -130.771 -22.6147 -98.017 -4834.73 -119.163 -12.8377 -115.583 -3704.71 ENERGY: 211 2010.6080 3709.5019 6316.2653 10.7276 -78201.3229 -1882.1221 0.0000 0.0000 0.0000 -68036.3421 0.0000 -68036.3421 -68036.3421 0.0000 -4459.9535 -4444.2715 369451.9076 -4459.9535 -4444.2715 PRESSURE: 212 -4798.93 -126.369 -15.1155 -126.369 -4847.26 -126.329 -15.1155 -126.329 -3731.93 GPRESSURE: 212 -4720.05 -146.689 -10.8678 -107.886 -4796.5 -107.792 -4.2618 -107.139 -3684.62 ENERGY: 212 2106.6646 3715.6622 6304.5242 10.5769 -78397.5499 -1819.8751 0.0000 0.0000 0.0000 -68079.9972 0.0000 -68079.9972 -68079.9972 0.0000 -4459.3728 -4400.3916 369451.9076 -4459.3728 -4400.3916 PRESSURE: 213 -4922.93 -153.507 -39.4939 -153.507 -5014.24 -123.622 -39.4939 -123.622 -3905.49 GPRESSURE: 213 -4629.12 -193.84 -35.7767 -139.666 -4723.15 -104.01 -45.4684 -115.115 -3679.23 ENERGY: 213 2670.5010 3796.3695 6283.3743 10.3217 -78798.6907 -1671.0043 0.0000 0.0000 0.0000 -67709.1284 0.0000 -67709.1284 -67709.1284 0.0000 -4614.2205 -4343.8334 369451.9076 -4614.2205 -4343.8334 LINE MINIMIZER BRACKET: DX 0.000584632 0.00116926 DU -43.655 370.869 DUDX -202671 54241.4 585009 PRESSURE: 214 -4800.36 -124.96 -16.4454 -124.96 -4840.66 -128.255 -16.4454 -128.255 -3724.51 GPRESSURE: 214 -4733.98 -142.898 -12.0246 -105.451 -4804.44 -109.675 -4.54859 -108.322 -3687.79 ENERGY: 214 2076.3444 3712.4501 6306.9270 10.6074 -78356.0370 -1833.6134 0.0000 0.0000 0.0000 -68083.3215 0.0000 -68083.3215 -68083.3215 0.0000 -4455.1767 -4408.7331 369451.9076 -4455.1767 -4408.7331 LINE MINIMIZER BRACKET: DX 0.000461637 0.000122995 DU -46.9793 3.32429 DUDX -202671 -119.193 54241.4 LINE MINIMIZER REDUCING GRADIENT FROM 505308 TO 505.308 PRESSURE: 215 -4895.63 -116.542 -15.6374 -116.542 -4902.04 -124.895 -15.6374 -124.895 -3811.08 GPRESSURE: 215 -4802.24 -143.011 -29.4078 -100.544 -4826.69 -109.598 -24.509 -104.078 -3738.42 ENERGY: 215 2036.2147 3688.4015 6294.1111 10.5116 -78566.8141 -1762.5693 0.0000 0.0000 0.0000 -68300.1443 0.0000 -68300.1443 -68300.1443 0.0000 -4536.2491 -4455.7805 369451.9076 -4536.2491 -4455.7805 PRESSURE: 216 -5052.28 -113.151 -26.3517 -113.151 -5011.48 -126.793 -26.3517 -126.793 -3947.92 GPRESSURE: 216 -4881.84 -145.558 -56.3582 -97.7435 -4845.83 -114.3 -57.1682 -105.41 -3797.07 ENERGY: 216 2087.3751 3688.1348 6282.1330 10.4338 -78781.1698 -1682.6922 0.0000 0.0000 0.0000 -68395.7853 0.0000 -68395.7853 -68395.7853 0.0000 -4670.5618 -4508.2478 369451.9076 -4670.5618 -4508.2478 PRESSURE: 217 -5548.21 -124.025 -86.2937 -124.025 -5379.94 -149.052 -86.2937 -149.052 -4364.5 GPRESSURE: 217 -5070.32 -155.479 -141.166 -97.9832 -4872.64 -138.684 -163.541 -131.005 -3932.5 ENERGY: 217 2474.9935 3764.1740 6260.6492 10.3317 -79220.2659 -1493.5920 0.0000 0.0000 0.0000 -68203.7096 0.0000 -68203.7096 -68203.7096 0.0000 -5097.5480 -4625.1531 369451.9076 -5097.5480 -4625.1531 LINE MINIMIZER BRACKET: DX 0.000545994 0.00109199 DU -95.641 192.076 DUDX -287544 -61261.4 419587 PRESSURE: 218 -5102.64 -113.228 -31.0729 -113.228 -5047.64 -128.283 -31.0729 -128.283 -3991.19 GPRESSURE: 218 -4904.09 -146.587 -64.8937 -97.378 -4850.14 -116.361 -67.7315 -106.915 -3813.34 ENERGY: 218 2115.7538 3692.1131 6279.1755 10.4165 -78837.0573 -1660.5586 0.0000 0.0000 0.0000 -68400.1570 0.0000 -68400.1570 -68400.1570 0.0000 -4713.8261 -4522.5228 369451.9076 -4713.8261 -4522.5228 LINE MINIMIZER BRACKET: DX 0.000141039 0.000950948 DU -4.37167 196.447 DUDX -61261.4 -1345.92 419587 PRESSURE: 219 -5139.04 -113.48 -34.7594 -113.48 -5074 -129.478 -34.7594 -129.478 -4022.22 GPRESSURE: 219 -4919.61 -147.334 -71.0578 -97.1849 -4853 -117.905 -75.3977 -108.172 -3824.59 ENERGY: 219 2138.4552 3695.7544 6277.2126 10.4056 -78874.9617 -1645.2726 0.0000 0.0000 0.0000 -68398.4065 0.0000 -68398.4065 -68398.4065 0.0000 -4745.0844 -4532.4007 369451.9076 -4745.0844 -4532.4007 LINE MINIMIZER BRACKET: DX 0.000141039 9.50948e-05 DU -4.37167 1.75051 DUDX -61261.4 -1345.92 39406.7 PRESSURE: 220 -5106.19 -113.244 -31.4344 -113.244 -5050.21 -128.403 -31.4344 -128.403 -3994.22 GPRESSURE: 220 -4905.62 -146.659 -65.506 -97.3546 -4850.43 -116.518 -68.4898 -107.039 -3814.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 2117.8942 3692.4424 6278.9781 10.4154 -78840.8359 -1659.0433 0.0000 0.0000 0.0000 -68400.1491 0.0000 -68400.1491 -68400.1491 0.0000 -4716.8724 -4523.4976 369451.9076 -4716.8724 -4523.4976 LINE MINIMIZER BRACKET: DX 0.000141039 9.50948e-06 DU -4.37167 0.00790491 DUDX -61261.4 -1345.92 2716.87 PRESSURE: 221 -5103.73 -113.234 -31.1824 -113.234 -5048.43 -128.313 -31.1824 -128.313 -3992.12 GPRESSURE: 221 -4904.56 -146.61 -65.0814 -97.3728 -4850.22 -116.402 -67.964 -106.946 -3813.68 ENERGY: 221 2116.4123 3692.2141 6279.1144 10.4162 -78838.2210 -1660.0905 0.0000 0.0000 0.0000 -68400.1545 0.0000 -68400.1545 -68400.1545 0.0000 -4714.7617 -4522.8197 369451.9076 -4714.7617 -4522.8197 LINE MINIMIZER BRACKET: DX 0.000141039 2.93934e-06 DU -4.37167 0.00246602 DUDX -61261.4 -1345.92 -90.4257 PRESSURE: 222 -5102.64 -113.228 -31.0729 -113.228 -5047.64 -128.283 -31.0729 -128.283 -3991.19 GPRESSURE: 222 -4904.09 -146.587 -64.8937 -97.378 -4850.14 -116.361 -67.7315 -106.915 -3813.34 ENERGY: 222 2115.7538 3692.1131 6279.1755 10.4165 -78837.0573 -1660.5586 0.0000 0.0000 0.0000 -68400.1570 0.0000 -68400.1570 -68400.1570 0.0000 -4713.8261 -4522.5228 369451.9076 -4713.8261 -4522.5228 LINE MINIMIZER REDUCING GRADIENT FROM 413765 TO 413.765 PRESSURE: 223 -4927.27 -95.2413 1.59275 -95.2413 -4961.02 -110.67 1.59275 -110.67 -3922.83 GPRESSURE: 223 -4771.34 -126.963 -28.7364 -81.8812 -4791.19 -101.39 -33.347 -90.7446 -3770.62 ENERGY: 223 2077.6617 3645.7601 6266.8974 10.2578 -78994.5209 -1589.1097 0.0000 0.0000 0.0000 -68583.0535 0.0000 -68583.0535 -68583.0535 0.0000 -4603.7083 -4444.3852 369451.9076 -4603.7083 -4444.3852 PRESSURE: 224 -4807.33 -83.5403 19.7082 -83.5403 -4917.04 -96.7716 19.7082 -96.7716 -3898.06 GPRESSURE: 224 -4654.08 -110.844 -3.96741 -70.4088 -4732.84 -88.3945 -9.19137 -75.8133 -3736.96 ENERGY: 224 2130.1322 3624.8399 6255.3113 10.1079 -79154.6518 -1511.9085 0.0000 0.0000 0.0000 -68646.1691 0.0000 -68646.1691 -68646.1691 0.0000 -4540.8125 -4374.6277 369451.9076 -4540.8125 -4374.6277 PRESSURE: 225 -4735.6 -82.9108 13.4558 -82.9108 -4958.28 -77.1742 13.4558 -77.1742 -3975.33 GPRESSURE: 225 -4464.51 -89.7667 11.7363 -58.6771 -4616.57 -67.4108 7.42927 -50.0083 -3695.15 ENERGY: 225 2523.9069 3657.7960 6234.2322 9.8355 -79482.3150 -1339.0040 0.0000 0.0000 0.0000 -68395.5483 0.0000 -68395.5483 -68395.5483 0.0000 -4556.4033 -4258.7445 369451.9076 -4556.4033 -4258.7445 LINE MINIMIZER BRACKET: DX 0.000583295 0.00116659 DU -63.1155 250.621 DUDX -212099 -2911.65 436796 PRESSURE: 226 -4789.96 -82.0687 21.5889 -82.0687 -4913.35 -94.3502 21.5889 -94.3502 -3898.17 GPRESSURE: 226 -4632.37 -108.065 -0.390548 -68.5925 -4721.16 -85.9863 -5.61495 -72.9521 -3731.22 ENERGY: 226 2151.8593 3623.7042 6253.0775 10.0790 -79186.9145 -1495.7584 0.0000 0.0000 0.0000 -68643.9529 0.0000 -68643.9529 -68643.9529 0.0000 -4533.8256 -4361.5833 369451.9076 -4533.8256 -4361.5833 LINE MINIMIZER BRACKET: DX 0.000583295 0.000116659 DU -63.1155 2.21616 DUDX -212099 -2911.65 39808.5 PRESSURE: 227 -4805.51 -83.374 19.9223 -83.374 -4916.61 -96.5242 19.9223 -96.5242 -3898 GPRESSURE: 227 -4651.9 -110.554 -3.58823 -70.2138 -4731.69 -88.151 -8.81485 -75.5245 -3736.37 ENERGY: 227 2132.1336 3624.6809 6255.0867 10.1050 -79157.8847 -1510.3043 0.0000 0.0000 0.0000 -68646.1828 0.0000 -68646.1828 -68646.1828 0.0000 -4540.0405 -4373.3202 369451.9076 -4540.0405 -4373.3202 LINE MINIMIZER BRACKET: DX 1.16659e-05 0.000104993 DU -0.0136968 2.22985 DUDX -2911.65 1347.38 39808.5 PRESSURE: 228 -4805.99 -83.4188 19.8688 -83.4188 -4916.71 -96.5966 19.8688 -96.5966 -3898 GPRESSURE: 228 -4652.48 -110.632 -3.6865 -70.2672 -4731.98 -88.2223 -8.91192 -75.6079 -3736.52 ENERGY: 228 2131.5952 3624.7224 6255.1466 10.1058 -79157.0117 -1510.7332 0.0000 0.0000 0.0000 -68646.1748 0.0000 -68646.1748 -68646.1748 0.0000 -4540.2354 -4373.6596 369451.9076 -4540.2354 -4373.6596 LINE MINIMIZER BRACKET: DX 3.11692e-06 0.000104993 DU -0.0079421 2.22985 DUDX 209.184 1347.38 39808.5 PRESSURE: 229 -4805.51 -83.374 19.9223 -83.374 -4916.61 -96.5242 19.9223 -96.5242 -3898 GPRESSURE: 229 -4651.9 -110.554 -3.58823 -70.2138 -4731.69 -88.151 -8.81485 -75.5245 -3736.37 ENERGY: 229 2132.1336 3624.6809 6255.0867 10.1050 -79157.8847 -1510.3043 0.0000 0.0000 0.0000 -68646.1828 0.0000 -68646.1828 -68646.1828 0.0000 -4540.0405 -4373.3202 369451.9076 -4540.0405 -4373.3202 LINE MINIMIZER REDUCING GRADIENT FROM 502626 TO 502.626 PRESSURE: 230 -4833.59 -97.6459 -15.2338 -97.6459 -4925.62 -94.4528 -15.2338 -94.4528 -3889.45 GPRESSURE: 230 -4714.4 -114.393 -19.3704 -83.1724 -4760.82 -83.5203 -22.9289 -69.3665 -3754.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 2088.4925 3598.3551 6242.5543 10.0092 -79340.3615 -1426.1810 0.0000 0.0000 0.0000 -68827.1314 0.0000 -68827.1314 -68827.1314 0.0000 -4549.5563 -4410.0232 369451.9076 -4549.5563 -4410.0232 PRESSURE: 231 -4930.03 -120.942 -62.4867 -120.942 -4986.6 -98.689 -62.4867 -98.689 -3928.72 GPRESSURE: 231 -4791.33 -122.74 -47.8526 -98.4664 -4789.92 -83.3785 -50.744 -69.1645 -3779.92 ENERGY: 231 2150.6155 3605.4670 6230.9854 9.9250 -79525.9895 -1333.4343 0.0000 0.0000 0.0000 -68862.4309 0.0000 -68862.4309 -68862.4309 0.0000 -4615.1148 -4453.7222 369451.9076 -4615.1148 -4453.7222 PRESSURE: 232 -5325.16 -198.458 -190.553 -198.458 -5261.74 -117.667 -190.553 -117.667 -4152.39 GPRESSURE: 232 -4977.21 -153.044 -141.535 -135.783 -4845.42 -93.1881 -144.743 -83.4095 -3852.14 ENERGY: 232 2603.6410 3718.7029 6210.2372 9.8187 -79906.2512 -1119.7805 0.0000 0.0000 0.0000 -68483.6319 0.0000 -68483.6319 -68483.6319 0.0000 -4913.0962 -4558.2572 369451.9076 -4913.0962 -4558.2572 LINE MINIMIZER BRACKET: DX 0.000504105 0.00100821 DU -35.2994 378.799 DUDX -215378 76140.8 682475 PRESSURE: 233 -4898.39 -114.015 -49.0435 -114.015 -4965.63 -97.0852 -49.0435 -97.0852 -3913.82 GPRESSURE: 233 -4770.06 -120.187 -39.2137 -94.3473 -4782.28 -83.0292 -42.2174 -68.6768 -3772.67 ENERGY: 233 2124.1347 3600.3963 6233.9116 9.9456 -79477.3070 -1358.4405 0.0000 0.0000 0.0000 -68867.3593 0.0000 -68867.3593 -68867.3593 0.0000 -4592.6145 -4441.6697 369451.9076 -4592.6145 -4441.6697 LINE MINIMIZER BRACKET: DX 0.000372804 0.0001313 DU -40.2279 4.92843 DUDX -215378 -310.615 76140.8 LINE MINIMIZER REDUCING GRADIENT FROM 305458 TO 305.458 PRESSURE: 234 -4788.68 -109.042 -29.3977 -109.042 -4878.6 -97.4643 -29.3977 -97.4643 -3884.47 GPRESSURE: 234 -4682.47 -112.046 -24.0522 -86.7995 -4722.99 -87.633 -25.2811 -72.7269 -3752.36 ENERGY: 234 2095.9550 3583.2816 6223.8303 9.8080 -79635.7661 -1292.3287 0.0000 0.0000 0.0000 -69015.2198 0.0000 -69015.2198 -69015.2198 0.0000 -4517.2486 -4385.9420 369451.9076 -4517.2486 -4385.9420 PRESSURE: 235 -4710.13 -104.968 -12.1503 -104.968 -4829.83 -100.581 -12.1503 -100.581 -3889.94 GPRESSURE: 235 -4596.46 -105.862 -11.7675 -79.6886 -4665.15 -94.3025 -12.008 -79.6493 -3736.13 ENERGY: 235 2129.9597 3585.9139 6214.2471 9.6831 -79795.9219 -1221.3329 0.0000 0.0000 0.0000 -69077.4510 0.0000 -69077.4510 -69077.4510 0.0000 -4476.6345 -4332.5815 369451.9076 -4476.6345 -4332.5815 PRESSURE: 236 -4644 -102.94 14.2257 -102.94 -4849.23 -111.917 14.2257 -111.917 -4004.81 GPRESSURE: 236 -4427.71 -99.1698 5.76302 -68.8233 -4553.77 -113.464 4.04944 -101.825 -3717.81 ENERGY: 236 2380.0529 3650.1684 6196.6284 9.4710 -80120.8985 -1065.0500 0.0000 0.0000 0.0000 -68949.6278 0.0000 -68949.6278 -68949.6278 0.0000 -4499.3460 -4233.0951 369451.9076 -4499.3460 -4233.0951 LINE MINIMIZER BRACKET: DX 0.000625376 0.00125075 DU -62.2312 127.823 DUDX -167293 -31608.8 234904 PRESSURE: 237 -4696.09 -104.239 -8.43545 -104.239 -4824 -101.666 -8.43545 -101.666 -3896.26 GPRESSURE: 237 -4576.37 -104.704 -9.20861 -78.1348 -4651.71 -96.1845 -9.36005 -81.7314 -3732.92 ENERGY: 237 2146.9365 3589.4130 6212.0505 9.6554 -79833.9997 -1203.8611 0.0000 0.0000 0.0000 -69079.8054 0.0000 -69079.8054 -69079.8054 0.0000 -4472.1163 -4320.3338 369451.9076 -4472.1163 -4320.3338 LINE MINIMIZER BRACKET: DX 0.000147732 0.00110302 DU -2.35439 130.178 DUDX -31608.8 159.002 234904 LINE MINIMIZER REDUCING GRADIENT FROM 276270 TO 276.27 PRESSURE: 238 -4744.88 -116.992 -22.1896 -116.992 -4802.69 -77.6446 -22.1896 -77.6446 -3874.8 GPRESSURE: 238 -4646.66 -113.505 -21.4697 -85.4195 -4666.72 -78.8377 -20.2787 -60.0933 -3736.81 ENERGY: 238 2120.4852 3593.4663 6203.1397 9.6221 -79987.0658 -1142.1498 0.0000 0.0000 0.0000 -69202.5023 0.0000 -69202.5023 -69202.5023 0.0000 -4474.1218 -4350.0627 369451.9076 -4474.1218 -4350.0627 PRESSURE: 239 -4827.07 -132.672 -43.5219 -132.672 -4812.74 -59.2118 -43.5219 -59.2118 -3885.09 GPRESSURE: 239 -4726.89 -124.949 -41.0385 -95.7269 -4685.88 -66.5782 -38.9512 -43.8532 -3750.26 ENERGY: 239 2164.9446 3613.2538 6194.6672 9.5991 -80141.5912 -1076.9110 0.0000 0.0000 0.0000 -69236.0374 0.0000 -69236.0374 -69236.0374 0.0000 -4508.2984 -4387.6778 369451.9076 -4508.2984 -4387.6778 PRESSURE: 240 -5092.07 -173.488 -109.542 -173.488 -4925.33 -39.2529 -109.542 -39.2529 -4001.27 GPRESSURE: 240 -4916.4 -155.694 -102.696 -125.95 -4735.99 -58.6518 -100.108 -28.3826 -3806.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 2467.7327 3700.5318 6179.3264 9.5852 -80454.7181 -935.7129 0.0000 0.0000 0.0000 -69033.2549 0.0000 -69033.2549 -69033.2549 0.0000 -4672.8898 -4486.2408 369451.9076 -4672.8898 -4486.2408 LINE MINIMIZER BRACKET: DX 0.000605904 0.00121181 DU -33.5351 202.783 DUDX -129080 18488.5 317360 PRESSURE: 241 -4814.94 -130.532 -40.4129 -130.532 -4809.74 -61.2294 -40.4129 -61.2294 -3882.07 GPRESSURE: 241 -4716.3 -123.365 -38.1668 -94.255 -4683.22 -67.8371 -36.1667 -45.6004 -3748.06 ENERGY: 241 2155.4899 3609.9124 6195.7012 9.6014 -80122.1560 -1085.2723 0.0000 0.0000 0.0000 -69236.7235 0.0000 -69236.7235 -69236.7235 0.0000 -4502.2479 -4382.5272 369451.9076 -4502.2479 -4382.5272 LINE MINIMIZER BRACKET: DX 0.000530045 7.58594e-05 DU -34.2211 0.686044 DUDX -129080 -33.4136 18488.5 LINE MINIMIZER REDUCING GRADIENT FROM 368128 TO 368.128 PRESSURE: 242 -4661.11 -102.668 -15.0348 -102.668 -4690.31 -42.5432 -15.0348 -42.5432 -3795.73 GPRESSURE: 242 -4589.48 -100.393 -6.59644 -68.5109 -4608.18 -52.3629 -4.54022 -30.7963 -3698.85 ENERGY: 242 2121.4622 3607.6008 6185.2277 9.4801 -80283.8588 -1017.8502 0.0000 0.0000 0.0000 -69377.9382 0.0000 -69377.9382 -69377.9382 0.0000 -4382.3841 -4298.8373 369451.9076 -4382.3841 -4298.8373 PRESSURE: 243 -4550.69 -77.4557 2.53425 -77.4557 -4609.35 -26.0054 2.53425 -26.0054 -3746.56 GPRESSURE: 243 -4471.23 -79.3006 18.3331 -45.6807 -4535.19 -40.3661 19.9959 -19.7263 -3656.7 ENERGY: 243 2154.5418 3624.1640 6175.4581 9.3680 -80447.3690 -945.7882 0.0000 0.0000 0.0000 -69429.6253 0.0000 -69429.6253 -69429.6253 0.0000 -4302.2018 -4221.0385 369451.9076 -4302.2018 -4221.0385 PRESSURE: 244 -4462.06 -34.0955 13.8054 -34.0955 -4560.52 1.06088 13.8054 1.06088 -3759.62 GPRESSURE: 244 -4260.46 -42.499 47.3285 -8.54084 -4394.91 -26.8786 48.3439 -8.06645 -3592.17 ENERGY: 244 2425.7295 3714.5400 6158.1559 9.1717 -80779.6635 -787.3674 0.0000 0.0000 0.0000 -69259.4338 0.0000 -69259.4338 -69259.4338 0.0000 -4260.7329 -4082.5103 369451.9076 -4260.7329 -4082.5103 LINE MINIMIZER BRACKET: DX 0.000504706 0.00100941 DU -51.6871 170.192 DUDX -191341 -12948.3 352836 PRESSURE: 245 -4533.88 -72.7117 5.04387 -72.7117 -4597.73 -22.9303 5.04387 -22.9303 -3741.24 GPRESSURE: 245 -4448.63 -75.2993 22.4395 -41.4626 -4520.83 -38.374 24.004 -17.9324 -3649.13 ENERGY: 245 2169.2640 3629.7662 6173.5927 9.3467 -80480.3054 -930.8142 0.0000 0.0000 0.0000 -69429.1500 0.0000 -69429.1500 -69429.1500 0.0000 -4290.9467 -4206.1980 369451.9076 -4290.9467 -4206.1980 LINE MINIMIZER BRACKET: DX 0.000504706 0.000100941 DU -51.6871 0.475355 DUDX -191341 -12948.3 23032.8 PRESSURE: 246 -4544.34 -75.7018 3.49795 -75.7018 -4604.96 -24.8403 3.49795 -24.8403 -3744.48 GPRESSURE: 246 -4462.93 -77.8226 19.8748 -44.1192 -4529.96 -39.5912 21.5059 -19.026 -3653.94 ENERGY: 246 2159.6243 3626.1291 6174.7707 9.3601 -80459.4716 -940.3199 0.0000 0.0000 0.0000 -69429.9072 0.0000 -69429.9072 -69429.9072 0.0000 -4297.9272 -4215.6065 369451.9076 -4297.9272 -4215.6065 LINE MINIMIZER BRACKET: DX 3.70103e-05 6.3931e-05 DU -0.281841 0.757195 DUDX -12948.3 230.585 23032.8 LINE MINIMIZER REDUCING GRADIENT FROM 268444 TO 268.444 PRESSURE: 247 -4564.08 -70.3353 -3.79121 -70.3353 -4588.14 -39.7423 -3.79121 -39.7423 -3734.53 GPRESSURE: 247 -4526.41 -85.3552 11.526 -48.8135 -4559.78 -48.7101 9.36077 -36.5792 -3684.58 ENERGY: 247 2124.7445 3628.3990 6166.2272 9.3120 -80601.6209 -882.4389 0.0000 0.0000 0.0000 -69555.3772 0.0000 -69555.3772 -69555.3772 0.0000 -4295.5823 -4256.9249 369451.9076 -4295.5823 -4256.9249 PRESSURE: 248 -4614.19 -68.5869 -14.3522 -68.5869 -4600.82 -57.4458 -14.3522 -57.4458 -3752.18 GPRESSURE: 248 -4593.6 -93.8272 0.700427 -54.8883 -4589.89 -59.5667 -5.27946 -55.8537 -3718.4 ENERGY: 248 2129.0537 3647.2061 6158.3546 9.2695 -80744.9629 -820.9211 0.0000 0.0000 0.0000 -69622.0001 0.0000 -69622.0001 -69622.0001 0.0000 -4322.3972 -4300.6306 369451.9076 -4322.3972 -4300.6306 PRESSURE: 249 -4804.63 -73.6699 -43.1746 -73.6699 -4714 -97.8661 -43.1746 -97.8661 -3870.38 GPRESSURE: 249 -4739.03 -113.797 -28.9483 -70.9412 -4650.92 -86.1229 -41.5672 -98.8234 -3794.73 ENERGY: 249 2251.4417 3733.5325 6144.7727 9.2028 -81035.2413 -686.5064 0.0000 0.0000 0.0000 -69582.7981 0.0000 -69582.7981 -69582.7981 0.0000 -4463.0036 -4394.8923 369451.9076 -4463.0036 -4394.8923 LINE MINIMIZER BRACKET: DX 0.000578543 0.00115709 DU -66.6228 39.202 DUDX -165475 -65055.2 132752 PRESSURE: 250 -4663.52 -69.1772 -22.7778 -69.1772 -4625.36 -70.0994 -22.7778 -70.0994 -3778.82 GPRESSURE: 250 -4639.71 -99.9546 -7.81146 -59.6162 -4610.04 -67.5094 -16.1716 -69.2843 -3742.31 TIMING: 250 CPU: 36.8616, 0.142249/step Wall: 36.8616, 0.142249/step, 0.148177 hours remaining, 2573.757812 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: 250 2152.5470 3668.6017 6153.5694 9.2449 -80839.9153 -778.4386 0.0000 0.0000 0.0000 -69634.3909 0.0000 -69634.3909 -69634.3909 0.0000 -4355.8984 -4330.6892 369451.9076 -4355.8984 -4330.6892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 LINE MINIMIZER BRACKET: DX 0.000380423 0.000776663 DU -12.3908 51.5928 DUDX -65055.2 86.6232 132752 LINE MINIMIZER REDUCING GRADIENT FROM 315921 TO 315.921 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 250 WRITING COORDINATES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART COORDINATES The last position output (seq=250) takes 0.007 seconds, 2576.641 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=250) takes 0.004 seconds, 2577.145 MB of memory in use PRESSURE: 251 -4514.09 -68.2749 2.73219 -68.2749 -4518.47 -56.1583 2.73219 -56.1583 -3719.24 GPRESSURE: 251 -4493.94 -99.0573 14.7274 -56.5016 -4509.92 -48.4547 7.03527 -50.2744 -3688.82 ENERGY: 251 2131.9623 3661.2871 6145.4190 9.0726 -80975.6569 -717.0337 0.0000 0.0000 0.0000 -69744.9495 0.0000 -69744.9495 -69744.9495 0.0000 -4250.6021 -4230.8951 369451.9076 -4250.6021 -4230.8951 PRESSURE: 252 -4407.4 -69.8175 22.2714 -69.8175 -4441.68 -44.6746 22.2714 -44.6746 -3693.91 GPRESSURE: 252 -4362.24 -100.352 30.7187 -55.5396 -4411.24 -32.3603 23.6269 -34.2299 -3643.79 ENERGY: 252 2189.4053 3670.7445 6137.9652 8.9188 -81112.8944 -651.2946 0.0000 0.0000 0.0000 -69757.1551 0.0000 -69757.1551 -69757.1551 0.0000 -4180.9961 -4139.0899 369451.9076 -4180.9961 -4139.0899 PRESSURE: 253 -4321.48 -79.6004 43.8944 -79.6004 -4377.6 -28.4714 43.8944 -28.4714 -3745.83 GPRESSURE: 253 -4140.24 -109.336 43.1015 -59.8762 -4217.97 -9.22668 37.1694 -11.1851 -3577.71 ENERGY: 253 2542.4448 3737.0635 6124.9777 8.6607 -81391.3211 -506.4270 0.0000 0.0000 0.0000 -69484.6013 0.0000 -69484.6013 -69484.6013 0.0000 -4148.3024 -3978.6406 369451.9076 -4148.3024 -3978.6406 LINE MINIMIZER BRACKET: DX 0.000506065 0.00101213 DU -12.2055 272.554 DUDX -121255 73465.8 466576 PRESSURE: 254 -4442.48 -68.9841 15.5932 -68.9841 -4467.02 -48.6771 15.5932 -48.6771 -3699.41 GPRESSURE: 254 -4410.1 -99.6385 25.4504 -55.675 -4448.18 -38.0197 18.138 -39.8764 -3659.75 ENERGY: 254 2158.5712 3665.2664 6140.6917 8.9747 -81061.0250 -676.5533 0.0000 0.0000 0.0000 -69764.0743 0.0000 -69764.0743 -69764.0743 0.0000 -4202.9718 -4172.6778 369451.9076 -4202.9718 -4172.6778 LINE MINIMIZER BRACKET: DX 0.000315571 0.000190494 DU -19.1247 6.91918 DUDX -121255 108.026 73465.8 LINE MINIMIZER REDUCING GRADIENT FROM 261872 TO 261.872 PRESSURE: 255 -4509.26 -57.8726 11.5171 -57.8726 -4493.88 -40.0867 11.5171 -40.0867 -3730.37 GPRESSURE: 255 -4471.28 -81.6565 20.5925 -41.0383 -4480.84 -31.4674 16.5853 -26.3996 -3699.78 ENERGY: 255 2140.7265 3645.7309 6133.5513 8.9215 -81182.9756 -620.9883 0.0000 0.0000 0.0000 -69875.0337 0.0000 -69875.0337 -69875.0337 0.0000 -4244.5016 -4217.2986 369451.9076 -4244.5016 -4217.2986 PRESSURE: 256 -4605.16 -47.3337 4.78719 -47.3337 -4547.68 -32.4247 4.78719 -32.4247 -3789.47 GPRESSURE: 256 -4536.78 -64.9154 12.9112 -27.5545 -4514.72 -26.5677 12.5058 -14.5004 -3745.23 ENERGY: 256 2166.7590 3641.4968 6127.0379 8.8772 -81306.1402 -561.9139 0.0000 0.0000 0.0000 -69923.8832 0.0000 -69923.8832 -69923.8832 0.0000 -4314.1018 -4265.5771 369451.9076 -4314.1018 -4265.5771 PRESSURE: 257 -4883.64 -28.4507 -16.9143 -28.4507 -4734.85 -21.8121 -16.9143 -21.8121 -3992.24 GPRESSURE: 257 -4680.46 -35.221 -11.6661 -4.10274 -4584.73 -22.5743 -4.14636 3.62725 -3851.93 ENERGY: 257 2351.2851 3679.4097 6115.7765 8.8152 -81555.7243 -432.8886 0.0000 0.0000 0.0000 -69833.3263 0.0000 -69833.3263 -69833.3263 0.0000 -4536.9090 -4372.3723 369451.9076 -4536.9090 -4372.3723 LINE MINIMIZER BRACKET: DX 0.000541905 0.00108381 DU -48.8496 90.5569 DUDX -147339 -32385.1 200375 PRESSURE: 258 -4637.11 -44.5684 2.40765 -44.5684 -4567.43 -30.5618 2.40765 -30.5618 -3810.99 GPRESSURE: 258 -4555.82 -60.52 10.218 -24.0504 -4524.32 -25.5666 10.8663 -11.5346 -3758.86 ENERGY: 258 2181.8798 3643.0717 6125.3271 8.8664 -81340.7198 -544.7753 0.0000 0.0000 0.0000 -69926.3502 0.0000 -69926.3502 -69926.3502 0.0000 -4338.5094 -4279.6654 369451.9076 -4338.5094 -4279.6654 LINE MINIMIZER BRACKET: DX 0.00015137 0.000932441 DU -2.46692 93.0238 DUDX -32385.1 -142.529 200375 LINE MINIMIZER REDUCING GRADIENT FROM 213729 TO 213.729 PRESSURE: 259 -4557.17 -58.1682 14.913 -58.1682 -4517.4 -24.972 14.913 -24.972 -3764.81 GPRESSURE: 259 -4482.87 -72.9958 19.5244 -37.2332 -4471.89 -26.5977 18.8926 -17.6868 -3718.54 ENERGY: 259 2164.6706 3618.5073 6119.7650 8.7437 -81432.6235 -500.3032 0.0000 0.0000 0.0000 -70021.2401 0.0000 -70021.2401 -70021.2401 0.0000 -4279.7892 -4224.4338 369451.9076 -4279.7892 -4224.4338 PRESSURE: 260 -4500.82 -73.914 24.9357 -73.914 -4489.89 -19.0127 24.9357 -19.0127 -3737.78 GPRESSURE: 260 -4415.68 -88.3677 26.9592 -53.171 -4421.22 -28.5447 25.1013 -24.8078 -3679.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 2187.5822 3605.0429 6114.6104 8.6286 -81525.3160 -452.7986 0.0000 0.0000 0.0000 -70062.2505 0.0000 -70062.2505 -70062.2505 0.0000 -4242.8329 -4172.2773 369451.9076 -4242.8329 -4172.2773 PRESSURE: 261 -4457.45 -109.205 37.6058 -109.205 -4502.75 -5.62732 37.6058 -5.62732 -3741.55 GPRESSURE: 261 -4296.9 -126.621 36.4906 -91.9884 -4325.49 -34.8476 32.2369 -41.4259 -3607.88 ENERGY: 261 2355.5012 3611.0948 6105.4900 8.4208 -81712.9962 -348.2270 0.0000 0.0000 0.0000 -69980.7164 0.0000 -69980.7164 -69980.7164 0.0000 -4233.9182 -4076.7544 369451.9076 -4233.9182 -4076.7544 LINE MINIMIZER BRACKET: DX 0.000569626 0.00113925 DU -41.0104 81.5341 DUDX -119345 -24541.1 168297 PRESSURE: 262 -4490.06 -78.1737 27.1211 -78.1737 -4486.46 -17.3582 27.1211 -17.3582 -3733.94 GPRESSURE: 262 -4399.29 -92.6993 28.5855 -57.6177 -4408.54 -29.1132 26.4196 -26.7002 -3670.32 ENERGY: 262 2199.9033 3603.3740 6113.3582 8.6004 -81549.0543 -440.1702 0.0000 0.0000 0.0000 -70063.9885 0.0000 -70063.9885 -70063.9885 0.0000 -4236.8190 -4159.3856 369451.9076 -4236.8190 -4159.3856 LINE MINIMIZER BRACKET: DX 0.000145452 0.000993801 DU -1.73806 83.2721 DUDX -24541.1 -194.223 168297 LINE MINIMIZER REDUCING GRADIENT FROM 263552 TO 263.552 PRESSURE: 263 -4547.74 -67.1031 22.8749 -67.1031 -4535.3 -28.7507 22.8749 -28.7507 -3778.72 GPRESSURE: 263 -4455.17 -79.5218 23.2195 -44.6118 -4446.57 -43.3649 19.0262 -42.7909 -3700.48 ENERGY: 263 2181.6044 3587.1103 6107.9717 8.5859 -81654.5432 -391.8667 0.0000 0.0000 0.0000 -70161.1376 0.0000 -70161.1376 -70161.1376 0.0000 -4287.2524 -4200.7399 369451.9076 -4287.2524 -4200.7399 PRESSURE: 264 -4632.22 -58.4729 15.6008 -58.4729 -4611.46 -41.5098 15.6008 -41.5098 -3846.95 GPRESSURE: 264 -4516.85 -69.8753 15.1878 -34.709 -4488.14 -59.5598 8.98535 -60.9734 -3733.77 ENERGY: 264 2211.5517 3585.0149 6102.9913 8.5805 -81761.0595 -339.9608 0.0000 0.0000 0.0000 -70192.8820 0.0000 -70192.8820 -70192.8820 0.0000 -4363.5430 -4246.2516 369451.9076 -4363.5430 -4246.2516 PRESSURE: 265 -4882.77 -45.9281 -8.6581 -45.9281 -4845.37 -70.7292 -8.6581 -70.7292 -4052.69 GPRESSURE: 265 -4656.28 -60.9223 -8.7497 -23.657 -4581.97 -97.4708 -19.053 -103.393 -3809 ENERGY: 265 2422.6041 3624.2917 6094.2485 8.5983 -81977.0756 -224.8012 0.0000 0.0000 0.0000 -70052.1341 0.0000 -70052.1341 -70052.1341 0.0000 -4593.6116 -4349.0834 369451.9076 -4593.6116 -4349.0834 LINE MINIMIZER BRACKET: DX 0.000491091 0.000982181 DU -31.7444 140.748 DUDX -131912 3158.59 286353 PRESSURE: 266 -4622.53 -59.2556 16.4611 -59.2556 -4602.6 -40.171 16.4611 -40.171 -3839.07 GPRESSURE: 266 -4510.4 -70.6909 16.1035 -35.5677 -4483.81 -57.8479 10.1014 -59.0578 -3730.3 ENERGY: 266 2206.3466 3584.5778 6103.4713 8.5806 -81750.3469 -345.3170 0.0000 0.0000 0.0000 -70192.6877 0.0000 -70192.6877 -70192.6877 0.0000 -4354.7351 -4241.5019 369451.9076 -4354.7351 -4241.5019 LINE MINIMIZER BRACKET: DX 4.91091e-05 0.000982181 DU -0.194298 140.748 DUDX -10532.7 3158.59 286353 PRESSURE: 267 -4630.04 -58.6413 15.7897 -58.6413 -4609.44 -41.1929 15.7897 -41.1929 -3845.18 GPRESSURE: 267 -4515.41 -70.0506 15.3872 -34.8923 -4487.15 -59.1595 9.23053 -60.5283 -3732.99 ENERGY: 267 2210.3535 3584.9054 6103.0975 8.5805 -81758.6691 -341.1529 0.0000 0.0000 0.0000 -70192.8852 0.0000 -70192.8852 -70192.8852 0.0000 -4361.5534 -4245.1822 369451.9076 -4361.5534 -4245.1822 LINE MINIMIZER BRACKET: DX 3.82085e-05 1.09005e-05 DU -0.197484 0.00318641 DUDX -10532.7 115.425 3158.59 LINE MINIMIZER REDUCING GRADIENT FROM 198835 TO 198.835 PRESSURE: 268 -4523.57 -71.1271 23.1446 -71.1271 -4509.75 -34.1557 23.1446 -34.1557 -3791.3 GPRESSURE: 268 -4419.57 -81.8362 25.4662 -44.5936 -4409.37 -45.063 20.6589 -39.56 -3683.61 ENERGY: 268 2191.4568 3570.9023 6098.3918 8.5021 -81840.2528 -304.0549 0.0000 0.0000 0.0000 -70275.0546 0.0000 -70275.0546 -70275.0546 0.0000 -4274.8705 -4170.8495 369451.9076 -4274.8705 -4170.8495 PRESSURE: 269 -4438.83 -82.204 31.4211 -82.204 -4430.9 -27.913 31.4211 -27.913 -3757.08 GPRESSURE: 269 -4328.06 -93.9628 35.4561 -54.242 -4334.03 -32.371 32.1765 -20.2218 -3637.26 ENERGY: 269 2212.1491 3570.6802 6093.9861 8.4329 -81922.6029 -264.4083 0.0000 0.0000 0.0000 -70301.7630 0.0000 -70301.7630 -70301.7630 0.0000 -4208.9375 -4099.7829 369451.9076 -4208.9375 -4099.7829 PRESSURE: 270 -4335.26 -99.6262 50.112 -99.6262 -4336.11 -17.6418 50.112 -17.6418 -3747 GPRESSURE: 270 -4157.85 -119.21 55.068 -73.4617 -4190.78 -11.5317 55.3378 13.4099 -3553.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 2373.0902 3612.6159 6086.2162 8.3212 -82089.7645 -177.3368 0.0000 0.0000 0.0000 -70186.8578 0.0000 -70186.8578 -70186.8578 0.0000 -4139.4551 -3967.5376 369451.9076 -4139.4551 -3967.5376 LINE MINIMIZER BRACKET: DX 0.000551582 0.00110316 DU -26.7083 114.905 DUDX -98825.4 2114.47 206930 PRESSURE: 271 -4446.26 -81.1573 30.5697 -81.1573 -4437.85 -28.4556 30.5697 -28.4556 -3759.64 GPRESSURE: 271 -4336.96 -92.7249 34.4759 -53.271 -4341.46 -33.528 31.0341 -22.0324 -3641.78 ENERGY: 271 2208.2963 3570.0713 6094.4123 8.4394 -81914.3231 -268.4885 0.0000 0.0000 0.0000 -70301.5923 0.0000 -70301.5923 -70301.5923 0.0000 -4214.5865 -4106.7326 369451.9076 -4214.5865 -4106.7326 LINE MINIMIZER BRACKET: DX 5.51582e-05 0.00110316 DU -0.17073 114.905 DUDX -8023.78 2114.47 206930 PRESSURE: 272 -4440.32 -81.9806 31.2508 -81.9806 -4432.3 -28.0213 31.2508 -28.0213 -3757.57 GPRESSURE: 272 -4329.86 -93.6997 35.2594 -54.0319 -4335.55 -32.6028 31.9476 -20.5865 -3638.16 ENERGY: 272 2211.3351 3570.5452 6094.0724 8.4342 -81920.9214 -265.2384 0.0000 0.0000 0.0000 -70301.7729 0.0000 -70301.7729 -70301.7729 0.0000 -4210.0664 -4101.1897 369451.9076 -4210.0664 -4101.1897 LINE MINIMIZER BRACKET: DX 4.39647e-05 1.11935e-05 DU -0.180694 0.00996428 DUDX -8023.78 56.3091 2114.47 LINE MINIMIZER REDUCING GRADIENT FROM 175096 TO 175.096 PRESSURE: 273 -4472.23 -74.1473 20.0213 -74.1473 -4461.28 -37.6818 20.0213 -37.6818 -3756.24 GPRESSURE: 273 -4384.57 -88.1166 25.5671 -53.8686 -4390.78 -40.1513 25.2218 -23.7946 -3662.71 ENERGY: 273 2197.9380 3565.7102 6089.7901 8.4596 -82003.8679 -234.9247 0.0000 0.0000 0.0000 -70376.8947 0.0000 -70376.8947 -70376.8947 0.0000 -4229.9161 -4146.0226 369451.9076 -4229.9161 -4146.0226 PRESSURE: 274 -4522.44 -66.209 9.02387 -66.209 -4507.95 -48.2406 9.02387 -48.2406 -3770.53 GPRESSURE: 274 -4443.49 -82.7424 15.6591 -53.9915 -4447.79 -48.8298 18.2168 -28.0058 -3690.01 ENERGY: 274 2215.6518 3572.8717 6085.8597 8.4908 -82087.3541 -202.4923 0.0000 0.0000 0.0000 -70406.9724 0.0000 -70406.9724 -70406.9724 0.0000 -4266.9723 -4193.7631 369451.9076 -4266.9723 -4193.7631 PRESSURE: 275 -4678.56 -51.5596 -12.4026 -51.5596 -4655.15 -73.0855 -12.4026 -73.0855 -3846.28 GPRESSURE: 275 -4574.87 -73.412 -4.21272 -55.8397 -4567.34 -69.6633 3.68993 -39.7882 -3753.46 ENERGY: 275 2344.3095 3624.5239 6079.0202 8.5714 -82256.7720 -130.9849 0.0000 0.0000 0.0000 -70331.3319 0.0000 -70331.3319 -70331.3319 0.0000 -4393.3300 -4298.5569 369451.9076 -4393.3300 -4298.5569 LINE MINIMIZER BRACKET: DX 0.000555992 0.00111198 DU -30.0777 75.6406 DUDX -94694.9 -13720.8 150425 PRESSURE: 276 -4534.75 -64.6753 6.84588 -64.6753 -4519.51 -50.505 6.84588 -50.505 -3775.33 GPRESSURE: 276 -4455.86 -81.7405 13.6565 -54.0986 -4459.5 -50.7246 16.7858 -28.9999 -3695.87 ENERGY: 276 2222.9139 3575.7825 6085.1155 8.4978 -82104.2013 -195.7458 0.0000 0.0000 0.0000 -70407.6374 0.0000 -70407.6374 -70407.6374 0.0000 -4276.5320 -4203.7434 369451.9076 -4276.5320 -4203.7434 LINE MINIMIZER BRACKET: DX 0.000111198 0.00100079 DU -0.665003 76.3056 DUDX -13720.8 2556.57 150425 PRESSURE: 277 -4532.84 -64.9074 7.17295 -64.9074 -4517.72 -50.1785 7.17295 -50.1785 -3774.56 GPRESSURE: 277 -4453.98 -81.8924 13.9583 -54.084 -4457.73 -50.453 17.0019 -28.8635 -3694.98 ENERGY: 277 2221.7476 3575.3150 6085.2261 8.4967 -82101.6634 -196.7616 0.0000 0.0000 0.0000 -70407.6397 0.0000 -70407.6397 -70407.6397 0.0000 -4275.0423 -4202.2274 369451.9076 -4275.0423 -4202.2274 LINE MINIMIZER BRACKET: DX 9.4548e-05 1.66505e-05 DU -0.667232 0.00222901 DUDX -13720.8 117.423 2556.57 LINE MINIMIZER REDUCING GRADIENT FROM 200218 TO 200.218 PRESSURE: 278 -4427.35 -66.0873 19.5952 -66.0873 -4431.33 -43.6391 19.5952 -43.6391 -3715.5 GPRESSURE: 278 -4369.73 -80.4192 22.4661 -59.8658 -4385.64 -46.1015 28.0762 -24.0039 -3657.27 ENERGY: 278 2208.2269 3571.3840 6080.6649 8.4192 -82184.2054 -170.8579 0.0000 0.0000 0.0000 -70486.3683 0.0000 -70486.3683 -70486.3683 0.0000 -4191.3928 -4137.5483 369451.9076 -4191.3928 -4137.5483 PRESSURE: 279 -4340.79 -68.4842 31.4172 -68.4842 -4362.8 -37.4623 31.4172 -37.4623 -3673.17 GPRESSURE: 279 -4288.04 -79.9231 30.8723 -66.4296 -4315.32 -42.3138 38.5779 -19.8326 -3620.98 ENERGY: 279 2223.8417 3578.9895 6076.4039 8.3489 -82267.5965 -142.2488 0.0000 0.0000 0.0000 -70522.2613 0.0000 -70522.2613 -70522.2613 0.0000 -4125.5879 -4074.7799 369451.9076 -4125.5879 -4074.7799 PRESSURE: 280 -4224.08 -77.3791 53.8308 -77.3791 -4280.07 -26.6001 53.8308 -26.6001 -3638.37 GPRESSURE: 280 -4132.89 -81.8923 47.2726 -82.2118 -4180.35 -35.9891 58.4551 -12.8857 -3552.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 2342.4902 3629.2077 6068.7433 8.2294 -82436.9288 -76.9108 0.0000 0.0000 0.0000 -70465.1691 0.0000 -70465.1691 -70465.1691 0.0000 -4047.5047 -3955.1471 369451.9076 -4047.5047 -3955.1471 LINE MINIMIZER BRACKET: DX 0.000499769 0.000999537 DU -35.893 57.0922 DUDX -114648 -28918.6 143234 PRESSURE: 281 -4315.92 -69.6112 35.3102 -69.6112 -4343.83 -35.409 35.3102 -35.409 -3662.69 GPRESSURE: 281 -4261.17 -80.0038 33.6957 -68.8527 -4292.12 -41.0768 42.0369 -18.4782 -3609.08 ENERGY: 281 2235.6201 3584.1654 6075.0374 8.3269 -82295.8169 -132.0263 0.0000 0.0000 0.0000 -70524.6934 0.0000 -70524.6934 -70524.6934 0.0000 -4107.4767 -4054.1224 369451.9076 -4107.4767 -4054.1224 LINE MINIMIZER BRACKET: DX 0.000167981 0.000831556 DU -2.43203 59.5243 DUDX -28918.6 -59.1356 143234 LINE MINIMIZER REDUCING GRADIENT FROM 235075 TO 235.075 PRESSURE: 282 -4366.24 -74.7392 20.0034 -74.7392 -4384.67 -33.9267 20.0034 -33.9267 -3674.22 GPRESSURE: 282 -4325.14 -80.3256 17.3301 -74.5261 -4343.57 -35.0477 26.6 -13.8474 -3627.57 ENERGY: 282 2217.0553 3594.1451 6070.4423 8.3356 -82396.5232 -101.4810 0.0000 0.0000 0.0000 -70608.0258 0.0000 -70608.0258 -70608.0258 0.0000 -4141.7070 -4098.7602 369451.9076 -4141.7070 -4098.7602 PRESSURE: 283 -4437.68 -79.6461 5.11814 -79.6461 -4447.27 -33.6184 5.11814 -33.6184 -3704.65 GPRESSURE: 283 -4391.69 -80.9876 1.95247 -80.3443 -4398.27 -30.7718 12.1681 -11.1204 -3648.34 ENERGY: 283 2231.8805 3614.9114 6066.1425 8.3505 -82498.2666 -67.8127 0.0000 0.0000 0.0000 -70644.7943 0.0000 -70644.7943 -70644.7943 0.0000 -4196.5348 -4146.0989 369451.9076 -4196.5348 -4146.0989 PRESSURE: 284 -4643.77 -88.6823 -23.5459 -88.6823 -4637.6 -36.5718 -23.5459 -36.5718 -3821.29 GPRESSURE: 284 -4532.77 -83.0574 -26.4688 -92.4936 -4516.98 -27.3551 -14.1082 -11.026 -3696.14 ENERGY: 284 2361.3685 3688.8587 6058.4661 8.3999 -82704.5804 9.0590 0.0000 0.0000 0.0000 -70578.4281 0.0000 -70578.4281 -70578.4281 0.0000 -4367.5511 -4248.6319 369451.9076 -4367.5511 -4248.6319 LINE MINIMIZER BRACKET: DX 0.000453874 0.000907748 DU -36.7685 66.3662 DUDX -132325 -29730.3 175637 PRESSURE: 285 -4462.21 -80.9729 0.915862 -80.9729 -4469.41 -33.7008 0.915862 -33.7008 -3716.85 GPRESSURE: 285 -4411.36 -81.1815 -2.30694 -82.0109 -4414.66 -29.8128 8.19494 -10.6302 -3654.67 ENERGY: 285 2242.3683 3622.9321 6064.9557 8.3560 -82527.8138 -57.4937 0.0000 0.0000 0.0000 -70646.6954 0.0000 -70646.6954 -70646.6954 0.0000 -4216.1577 -4160.2314 369451.9076 -4216.1577 -4160.2314 LINE MINIMIZER BRACKET: DX 0.00013121 0.000776538 DU -1.90108 68.2673 DUDX -29730.3 -73.5243 175637 LINE MINIMIZER REDUCING GRADIENT FROM 200282 TO 200.282 PRESSURE: 286 -4394.75 -88.0856 4.21651 -88.0856 -4419.25 -51.1978 4.21651 -51.1978 -3688.22 GPRESSURE: 286 -4367.24 -88.7903 2.12949 -90.4884 -4387.07 -36.314 10.8923 -19.4012 -3646.4 ENERGY: 286 2222.2510 3616.9961 6060.6867 8.2813 -82601.4365 -31.6425 0.0000 0.0000 0.0000 -70724.8639 0.0000 -70724.8639 -70724.8639 0.0000 -4167.4065 -4133.5710 369451.9076 -4167.4065 -4133.5710 PRESSURE: 287 -4345.7 -95.179 7.76954 -95.179 -4387.85 -70.495 7.76954 -70.495 -3675.12 GPRESSURE: 287 -4324.87 -96.9186 7.1035 -99.2677 -4361.49 -44.2464 14.093 -29.5156 -3639.6 ENERGY: 287 2228.7990 3618.9795 6056.6687 8.2125 -82676.0190 -3.1707 0.0000 0.0000 0.0000 -70766.5300 0.0000 -70766.5300 -70766.5300 0.0000 -4136.2241 -4108.6519 369451.9076 -4136.2241 -4108.6519 PRESSURE: 288 -4302.02 -109.056 15.5047 -109.056 -4381.48 -113.277 15.5047 -113.277 -3694.88 GPRESSURE: 288 -4244.66 -114.089 18.5396 -117.252 -4316.21 -63.2029 21.9389 -52.5086 -3630.04 ENERGY: 288 2320.9499 3647.5739 6049.3983 8.0922 -82827.9122 61.9555 0.0000 0.0000 0.0000 -70739.9424 0.0000 -70739.9424 -70739.9424 0.0000 -4126.1247 -4063.6371 369451.9076 -4126.1247 -4063.6371 LINE MINIMIZER BRACKET: DX 0.000482016 0.000964033 DU -41.6661 26.5876 DUDX -124431 -48520.8 103921 PRESSURE: 289 -4323.92 -99.6505 10.1403 -99.6505 -4377.6 -83.5698 10.1403 -83.5698 -3674.85 GPRESSURE: 289 -4298.66 -102.284 10.5323 -104.962 -4346.18 -49.8802 16.379 -36.4936 -3636.03 ENERGY: 289 2246.7835 3624.4758 6054.2394 8.1716 -82724.0435 16.3842 0.0000 0.0000 0.0000 -70773.9890 0.0000 -70773.9890 -70773.9890 0.0000 -4125.4541 -4093.6224 369451.9076 -4125.4541 -4093.6224 LINE MINIMIZER BRACKET: DX 0.000307328 0.000656704 DU -7.45898 34.0466 DUDX -48520.8 -42.4774 103921 LINE MINIMIZER REDUCING GRADIENT FROM 191053 TO 191.053 PRESSURE: 290 -4360.73 -99.7948 1.53613 -99.7948 -4423.99 -69.4618 1.53613 -69.4618 -3677.92 GPRESSURE: 290 -4335.06 -102.499 2.06621 -107.257 -4394.45 -40.8339 6.21575 -25.7454 -3653.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2228.4038 3622.9144 6050.4084 8.1542 -82799.0424 43.7028 0.0000 0.0000 0.0000 -70845.4587 0.0000 -70845.4587 -70845.4587 0.0000 -4154.2133 -4127.6982 369451.9076 -4154.2133 -4127.6982 PRESSURE: 291 -4416.6 -101.952 -8.14858 -101.952 -4489.14 -56.6216 -8.14858 -56.6216 -3694.88 GPRESSURE: 291 -4374.17 -104.041 -7.15924 -110.682 -4444.43 -32.976 -4.47677 -16.0782 -3671.99 ENERGY: 291 2238.6039 3630.5775 6046.7914 8.1428 -82874.7695 73.5125 0.0000 0.0000 0.0000 -70877.1415 0.0000 -70877.1415 -70877.1415 0.0000 -4200.2080 -4163.5305 369451.9076 -4200.2080 -4163.5305 PRESSURE: 292 -4584.65 -113.023 -30.8872 -113.023 -4676.97 -35.0624 -30.8872 -35.0624 -3770.75 GPRESSURE: 292 -4459.71 -110.65 -27.9783 -120.429 -4549.71 -21.1489 -27.5005 -0.572766 -3711.56 ENERGY: 292 2349.5968 3672.8567 6040.1983 8.1386 -83028.5821 140.9543 0.0000 0.0000 0.0000 -70816.8374 0.0000 -70816.8374 -70816.8374 0.0000 -4344.1262 -4240.3294 369451.9076 -4344.1262 -4240.3294 LINE MINIMIZER BRACKET: DX 0.000476083 0.000952166 DU -31.6828 60.3041 DUDX -108809 -24124.9 152179 PRESSURE: 293 -4435.31 -102.886 -11.056 -102.886 -4510.42 -53.3438 -11.056 -53.3438 -3701.94 GPRESSURE: 293 -4385.38 -104.644 -9.88314 -111.768 -4458.48 -31.0559 -7.56214 -13.6612 -3677.16 ENERGY: 293 2246.5978 3634.3051 6045.8311 8.1407 -82895.7492 82.1842 0.0000 0.0000 0.0000 -70878.6903 0.0000 -70878.6903 -70878.6903 0.0000 -4215.8904 -4173.6747 369451.9076 -4215.8904 -4173.6747 LINE MINIMIZER BRACKET: DX 0.000131324 0.000820841 DU -1.54885 61.8529 DUDX -24124.9 -352.818 152179 PRESSURE: 294 -4447.72 -103.58 -12.87 -103.58 -4524.52 -51.3504 -12.87 -51.3504 -3706.93 GPRESSURE: 294 -4392.47 -105.09 -11.571 -112.509 -4467.4 -29.9066 -9.4646 -12.1969 -3680.45 ENERGY: 294 2252.7556 3636.9849 6045.2391 8.1396 -82908.9161 87.7047 0.0000 0.0000 0.0000 -70878.0923 0.0000 -70878.0923 -70878.0923 0.0000 -4226.3859 -4180.1068 369451.9076 -4226.3859 -4180.1068 LINE MINIMIZER BRACKET: DX 0.000131324 8.20841e-05 DU -1.54885 0.598011 DUDX -24124.9 -352.818 14595.3 PRESSURE: 295 -4436.52 -102.954 -11.2375 -102.954 -4511.82 -53.1444 -11.2375 -53.1444 -3702.44 GPRESSURE: 295 -4386.08 -104.688 -10.0524 -111.843 -4459.4 -30.9407 -7.75334 -13.5147 -3677.51 ENERGY: 295 2247.1732 3634.5611 6045.7716 8.1406 -82897.0751 82.7328 0.0000 0.0000 0.0000 -70878.6959 0.0000 -70878.6959 -70878.6959 0.0000 -4216.9275 -4174.3266 369451.9076 -4216.9275 -4174.3266 LINE MINIMIZER BRACKET: DX 8.20841e-06 7.38757e-05 DU -0.00560212 0.603613 DUDX -352.818 1139.07 14595.3 PRESSURE: 296 -4436.15 -102.933 -11.18 -102.933 -4511.4 -53.209 -11.18 -53.209 -3702.29 GPRESSURE: 296 -4385.87 -104.674 -9.99844 -111.82 -4459.12 -30.9788 -7.69217 -13.5627 -3677.4 ENERGY: 296 2246.9923 3634.4808 6045.7902 8.1406 -82896.6695 82.5612 0.0000 0.0000 0.0000 -70878.7045 0.0000 -70878.7045 -70878.7045 0.0000 -4216.6120 -4174.1323 369451.9076 -4216.6120 -4174.1323 LINE MINIMIZER BRACKET: DX 5.64194e-06 2.56647e-06 DU -0.0141465 0.00854434 DUDX -352.818 672.334 1139.07 PRESSURE: 297 -4436.06 -102.928 -11.1695 -102.928 -4511.29 -53.221 -11.1695 -53.221 -3702.25 GPRESSURE: 297 -4385.82 -104.67 -9.98869 -111.814 -4459.05 -30.9844 -7.68107 -13.5709 -3677.37 ENERGY: 297 2246.9504 3634.4621 6045.7945 8.1406 -82896.5702 82.5213 0.0000 0.0000 0.0000 -70878.7012 0.0000 -70878.7012 -70878.7012 0.0000 -4216.5336 -4174.0819 369451.9076 -4216.5336 -4174.0819 LINE MINIMIZER BRACKET: DX 5.9648e-07 2.56647e-06 DU -0.00322498 0.00854434 DUDX 563.949 672.334 1139.07 PRESSURE: 298 -4436.15 -102.933 -11.18 -102.933 -4511.4 -53.209 -11.18 -53.209 -3702.29 GPRESSURE: 298 -4385.87 -104.674 -9.99844 -111.82 -4459.12 -30.9788 -7.69217 -13.5627 -3677.4 ENERGY: 298 2246.9923 3634.4808 6045.7902 8.1406 -82896.6695 82.5612 0.0000 0.0000 0.0000 -70878.7044 0.0000 -70878.7044 -70878.7044 0.0000 -4216.6120 -4174.1323 369451.9076 -4216.6120 -4174.1323 LINE MINIMIZER REDUCING GRADIENT FROM 196612 TO 196.612 PRESSURE: 299 -4403.76 -104.05 -6.29575 -104.05 -4468.88 -28.0309 -6.29575 -28.0309 -3691.35 GPRESSURE: 299 -4343.05 -100.323 -6.4342 -108.011 -4405.45 -19.4981 -3.27536 -1.33697 -3661.49 ENERGY: 299 2231.4936 3629.4935 6041.7160 8.0617 -82965.1321 106.8985 0.0000 0.0000 0.0000 -70947.4687 0.0000 -70947.4687 -70947.4687 0.0000 -4187.9941 -4136.6603 369451.9076 -4187.9941 -4136.6603 PRESSURE: 300 -4391.79 -107.066 -0.840631 -107.066 -4444.48 -2.71705 -0.840631 -2.71705 -3695.35 GPRESSURE: 300 -4304.44 -97.4874 -3.22627 -105.626 -4353.44 -8.6481 0.859389 10.1842 -3646.48 TIMING: 300 CPU: 43.931, 0.141388/step Wall: 43.931, 0.141388/step, 0.145316 hours remaining, 2576.152344 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: 300 2247.0699 3633.4796 6037.8922 7.9880 -83034.3982 133.6713 0.0000 0.0000 0.0000 -70974.2973 0.0000 -70974.2973 -70974.2973 0.0000 -4177.2072 -4101.4568 369451.9076 -4177.2072 -4101.4568 PRESSURE: 301 -4428.98 -118.708 11.8788 -118.708 -4450.57 48.3878 11.8788 48.3878 -3748.28 GPRESSURE: 301 -4239.6 -95.7306 2.13834 -104.644 -4254.83 11.1009 8.23949 31.0126 -3618.94 ENERGY: 301 2373.6765 3667.8746 6031.0603 7.8559 -83175.5802 194.8341 0.0000 0.0000 0.0000 -70900.2788 0.0000 -70900.2788 -70900.2788 0.0000 -4209.2773 -4037.7918 369451.9076 -4209.2773 -4037.7918 LINE MINIMIZER BRACKET: DX 0.000455643 0.000911286 DU -26.8286 74.0185 DUDX -105071 -12500.5 176413 PRESSURE: 302 -4391.82 -107.859 0.368845 -107.859 -4441.82 2.35255 0.368845 2.35255 -3697.96 GPRESSURE: 302 -4297.21 -97.0486 -2.57948 -105.276 -4343.28 -6.56665 1.70013 12.3912 -3643.6 ENERGY: 302 2253.9606 3635.3428 6037.1589 7.9738 -83048.3628 139.3244 0.0000 0.0000 0.0000 -70974.6022 0.0000 -70974.6022 -70974.6022 0.0000 -4177.2031 -4094.6958 369451.9076 -4177.2031 -4094.6958 LINE MINIMIZER BRACKET: DX 9.11286e-05 0.000820157 DU -0.304956 74.3235 DUDX -12500.5 6154.2 176413 PRESSURE: 303 -4391.76 -107.597 -0.019952 -107.597 -4442.6 0.698005 -0.019952 0.698005 -3697.09 GPRESSURE: 303 -4299.57 -97.188 -2.78055 -105.388 -4346.56 -7.25024 1.43335 11.6683 -3644.56 ENERGY: 303 2251.5901 3634.7007 6037.3953 7.9784 -83043.8569 137.4824 0.0000 0.0000 0.0000 -70974.7101 0.0000 -70974.7101 -70974.7101 0.0000 -4177.1479 -4096.8980 369451.9076 -4177.1479 -4096.8980 LINE MINIMIZER BRACKET: DX 6.16135e-05 2.9515e-05 DU -0.412813 0.107857 DUDX -12500.5 106.626 6154.2 LINE MINIMIZER REDUCING GRADIENT FROM 175948 TO 175.948 PRESSURE: 304 -4391.8 -111.932 -8.08033 -111.932 -4465.9 -3.69505 -8.08033 -3.69505 -3707.06 GPRESSURE: 304 -4314.75 -101.497 -7.96324 -105.201 -4377.69 -12.103 -0.941993 3.5767 -3647.99 ENERGY: 304 2240.8614 3627.0020 6033.7201 7.9509 -83113.1701 160.9058 0.0000 0.0000 0.0000 -71042.7298 0.0000 -71042.7298 -71042.7298 0.0000 -4188.2496 -4113.4765 369451.9076 -4188.2496 -4113.4765 PRESSURE: 305 -4407.54 -116.584 -15.8111 -116.584 -4506.03 -9.04466 -15.8111 -9.04466 -3730.31 GPRESSURE: 305 -4331.14 -106.478 -13.2782 -105.578 -4410.28 -17.1491 -3.48925 -4.52041 -3652.05 ENERGY: 305 2251.7580 3625.6739 6030.2762 7.9284 -83183.3374 186.3207 0.0000 0.0000 0.0000 -71081.3802 0.0000 -71081.3802 -71081.3802 0.0000 -4214.6232 -4131.1589 369451.9076 -4214.6232 -4131.1589 PRESSURE: 306 -4485.74 -126.749 -29.854 -126.749 -4635.03 -22.4194 -29.854 -22.4194 -3815.57 GPRESSURE: 306 -4367.02 -118.496 -23.9034 -108.144 -4478.21 -27.9258 -8.72405 -20.92 -3661.05 ENERGY: 306 2337.8716 3642.4585 6024.0953 7.8982 -83325.5014 243.4635 0.0000 0.0000 0.0000 -71069.7143 0.0000 -71069.7143 -71069.7143 0.0000 -4312.1167 -4168.7627 369451.9076 -4312.1167 -4168.7627 LINE MINIMIZER BRACKET: DX 0.000470264 0.000940529 DU -38.6504 11.6659 DUDX -113206 -50433.6 75406.3 PRESSURE: 307 -4431.55 -120.47 -21.6094 -120.47 -4550.01 -14.0204 -21.6094 -14.0204 -3758.4 GPRESSURE: 307 -4345.17 -110.903 -17.4778 -106.249 -4437.11 -21.3777 -5.50721 -11.0786 -3655.61 ENERGY: 307 2276.0487 3629.2744 6027.6819 7.9138 -83240.1433 208.2144 0.0000 0.0000 0.0000 -71091.0101 0.0000 -71091.0101 -71091.0101 0.0000 -4246.6536 -4145.9632 369451.9076 -4246.6536 -4145.9632 LINE MINIMIZER BRACKET: DX 0.000377438 0.000563091 DU -9.62983 21.2957 DUDX -50433.6 6.53938 75406.3 LINE MINIMIZER REDUCING GRADIENT FROM 157369 TO 157.369 PRESSURE: 308 -4406.12 -133.665 -24.8015 -133.665 -4494.79 -8.19015 -24.8015 -8.19015 -3725.68 GPRESSURE: 308 -4343.07 -126.984 -21.2012 -115.028 -4403.09 -10.7929 -7.38475 0.0353138 -3639.03 ENERGY: 308 2263.4252 3615.9779 6024.4738 7.8797 -83291.5637 228.1767 0.0000 0.0000 0.0000 -71151.6304 0.0000 -71151.6304 -71151.6304 0.0000 -4208.8605 -4128.3960 369451.9076 -4208.8605 -4128.3960 PRESSURE: 309 -4395.79 -147.666 -28.7165 -147.666 -4453.06 -3.31313 -28.7165 -3.31313 -3705.76 GPRESSURE: 309 -4343.4 -144.215 -25.9304 -124.912 -4370.23 -1.37684 -10.4091 9.86217 -3624.13 ENERGY: 309 2272.2791 3609.7413 6021.4968 7.8493 -83343.3957 249.9469 0.0000 0.0000 0.0000 -71182.0823 0.0000 -71182.0823 -71182.0823 0.0000 -4184.8707 -4112.5874 369451.9076 -4184.8707 -4112.5874 PRESSURE: 310 -4420.82 -178.088 -39.1019 -178.088 -4410.75 3.56736 -39.1019 3.56736 -3704.76 GPRESSURE: 310 -4351.7 -181.753 -38.3718 -147.764 -4308.6 13.5978 -20.0551 25.0978 -3599.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 2353.5816 3618.5890 6016.2167 7.8000 -83449.0052 299.1855 0.0000 0.0000 0.0000 -71153.6324 0.0000 -71153.6324 -71153.6324 0.0000 -4178.7762 -4086.7239 369451.9076 -4178.7762 -4086.7239 LINE MINIMIZER BRACKET: DX 0.000480755 0.000961511 DU -30.4519 28.4499 DUDX -94781.2 -32491.3 91568.6 PRESSURE: 311 -4396.56 -155.287 -31.0751 -155.287 -4436.72 -1.17132 -31.0751 -1.17132 -3700.6 GPRESSURE: 311 -4344.7 -153.631 -28.7972 -130.475 -4353.61 3.02303 -12.4497 14.4151 -3617.17 ENERGY: 311 2285.3902 3609.3129 6020.0299 7.8349 -83370.8435 262.0835 0.0000 0.0000 0.0000 -71186.1921 0.0000 -71186.1921 -71186.1921 0.0000 -4177.9589 -4105.1615 369451.9076 -4177.9589 -4105.1615 LINE MINIMIZER BRACKET: DX 0.000251616 0.000709895 DU -4.10985 32.5598 DUDX -32491.3 22.1196 91568.6 LINE MINIMIZER REDUCING GRADIENT FROM 228300 TO 228.3 PRESSURE: 312 -4369.11 -136.333 -20.2425 -136.333 -4414.41 10.739 -20.2425 10.739 -3684.73 GPRESSURE: 312 -4321.27 -136.826 -19.5917 -108.149 -4340.15 11.0375 -3.15471 22.4014 -3611.24 ENERGY: 312 2265.5725 3601.1335 6016.4497 7.8255 -83434.6599 286.9477 0.0000 0.0000 0.0000 -71256.7310 0.0000 -71256.7310 -71256.7310 0.0000 -4156.0834 -4090.8875 369451.9076 -4156.0834 -4090.8875 PRESSURE: 313 -4362.46 -118.959 -11.5666 -118.959 -4412.36 21.644 -11.5666 21.644 -3686.47 GPRESSURE: 313 -4300.48 -121.448 -11.6268 -87.326 -4328.75 17.816 4.79946 28.9879 -3607.21 ENERGY: 313 2272.2442 3601.5828 6013.1766 7.8222 -83499.4550 314.3628 0.0000 0.0000 0.0000 -71290.2664 0.0000 -71290.2664 -71290.2664 0.0000 -4153.7640 -4078.8136 369451.9076 -4153.7640 -4078.8136 PRESSURE: 314 -4409.44 -88.7043 -1.17912 -88.7043 -4467.67 41.0325 -1.17912 41.0325 -3742.71 GPRESSURE: 314 -4265.15 -94.6271 0.779979 -50.0241 -4310.11 27.9337 16.9551 38.3359 -3603.99 ENERGY: 314 2369.0387 3627.3844 6007.4801 7.8340 -83630.9843 377.3326 0.0000 0.0000 0.0000 -71241.9145 0.0000 -71241.9145 -71241.9145 0.0000 -4206.6061 -4059.7492 369451.9076 -4206.6061 -4059.7492 LINE MINIMIZER BRACKET: DX 0.000389571 0.000779141 DU -33.5354 48.3519 DUDX -133788 -37196.6 162811 PRESSURE: 315 -4365.11 -112.854 -8.89859 -112.854 -4416.66 25.5451 -8.89859 25.5451 -3691.64 GPRESSURE: 315 -4293.19 -116.047 -8.95231 -79.9121 -4324.82 20.0984 7.4521 31.152 -3606.13 ENERGY: 315 2281.7676 3603.9246 6012.0252 7.8226 -83523.8718 325.3174 0.0000 0.0000 0.0000 -71293.0144 0.0000 -71293.0144 -71293.0144 0.0000 -4157.8024 -4074.7091 369451.9076 -4157.8024 -4074.7091 LINE MINIMIZER BRACKET: DX 0.000145995 0.000633146 DU -2.74797 51.0998 DUDX -37196.6 -431.592 162811 PRESSURE: 316 -4367.23 -110.27 -7.84137 -110.27 -4419.4 27.2189 -7.84137 27.2189 -3694.74 GPRESSURE: 316 -4290.2 -113.758 -7.84197 -76.7599 -4323.19 21.0577 8.54751 32.0566 -3605.82 ENERGY: 316 2287.1106 3605.3030 6011.5383 7.8230 -83534.5513 330.1863 0.0000 0.0000 0.0000 -71292.5902 0.0000 -71292.5902 -71292.5902 0.0000 -4160.4558 -4073.0692 369451.9076 -4160.4558 -4073.0692 LINE MINIMIZER BRACKET: DX 0.000145995 6.33146e-05 DU -2.74797 0.424166 DUDX -37196.6 -431.592 15611.8 PRESSURE: 317 -4365.3 -112.594 -8.78877 -112.594 -4416.93 25.7261 -8.78877 25.7261 -3691.92 GPRESSURE: 317 -4292.88 -115.816 -8.83828 -79.5948 -4324.67 20.2076 7.56452 31.2563 -3606.09 ENERGY: 317 2282.2687 3604.0526 6011.9762 7.8226 -83524.9434 325.8011 0.0000 0.0000 0.0000 -71293.0222 0.0000 -71293.0222 -71293.0222 0.0000 -4158.0495 -4074.5475 369451.9076 -4158.0495 -4074.5475 LINE MINIMIZER BRACKET: DX 6.33146e-06 5.69831e-05 DU -0.00783232 0.431998 DUDX -431.592 1170.09 15611.8 PRESSURE: 318 -4365.25 -112.659 -8.82143 -112.659 -4416.87 25.6825 -8.82143 25.6825 -3691.85 GPRESSURE: 318 -4292.95 -115.874 -8.87241 -79.6742 -4324.71 20.1816 7.53081 31.2311 -3606.1 ENERGY: 318 2282.1462 3604.0213 6011.9881 7.8226 -83524.6830 325.6835 0.0000 0.0000 0.0000 -71293.0213 0.0000 -71293.0213 -71293.0213 0.0000 -4157.9891 -4074.5868 369451.9076 -4157.9891 -4074.5868 LINE MINIMIZER BRACKET: DX 1.53884e-06 5.69831e-05 DU -0.00094163 0.431998 DUDX 780.645 1170.09 15611.8 PRESSURE: 319 -4365.3 -112.594 -8.78877 -112.594 -4416.93 25.7261 -8.78877 25.7261 -3691.92 GPRESSURE: 319 -4292.88 -115.816 -8.83827 -79.5948 -4324.67 20.2076 7.56453 31.2563 -3606.09 ENERGY: 319 2282.2687 3604.0526 6011.9762 7.8226 -83524.9434 325.8011 0.0000 0.0000 0.0000 -71293.0222 0.0000 -71293.0222 -71293.0222 0.0000 -4158.0495 -4074.5475 369451.9076 -4158.0495 -4074.5475 LINE MINIMIZER REDUCING GRADIENT FROM 151000 TO 151 PRESSURE: 320 -4354.14 -117.431 -15.6629 -117.431 -4385.89 41.153 -15.6629 41.153 -3671.45 GPRESSURE: 320 -4291.43 -124.506 -14.9843 -88.6273 -4310.05 27.047 -0.523265 33.7762 -3595.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 2269.7578 3594.5393 6009.0093 7.8129 -83577.8485 343.8386 0.0000 0.0000 0.0000 -71352.8906 0.0000 -71352.8906 -71352.8906 0.0000 -4137.1594 -4065.8115 369451.9076 -4137.1594 -4065.8115 PRESSURE: 321 -4355.59 -122.359 -22.9847 -122.359 -4368.7 55.9897 -22.9847 55.9897 -3663.67 GPRESSURE: 321 -4290.17 -133.31 -21.5027 -97.6557 -4295.69 33.7835 -8.87053 36.2505 -3586.53 ENERGY: 321 2272.3730 3591.3513 6006.2448 7.8055 -83631.3375 363.6268 0.0000 0.0000 0.0000 -71389.9360 0.0000 -71389.9360 -71389.9360 0.0000 -4129.3199 -4057.4633 369451.9076 -4129.3199 -4057.4633 PRESSURE: 322 -4395.91 -132.149 -38.6204 -132.149 -4374.95 83.7603 -38.6204 83.7603 -3685.95 GPRESSURE: 322 -4287.9 -151.475 -35.1714 -115.754 -4267.25 46.7001 -26.0192 40.6618 -3569.07 ENERGY: 322 2322.1486 3603.6652 6001.3355 7.7978 -83739.8414 408.7461 0.0000 0.0000 0.0000 -71396.1484 0.0000 -71396.1484 -71396.1484 0.0000 -4152.2697 -4041.4055 369451.9076 -4152.2697 -4041.4055 PRESSURE: 323 -4625.16 -146.548 -74.8163 -146.548 -4540.99 134.561 -74.8163 134.561 -3884.87 GPRESSURE: 323 -4280.88 -189.307 -63.7139 -150.173 -4207.54 72.8388 -62.3318 48.042 -3538.81 ENERGY: 323 2599.6194 3696.1057 5994.0558 7.8111 -83963.3883 524.6990 0.0000 0.0000 0.0000 -71141.0973 0.0000 -71141.0973 -71141.0973 0.0000 -4350.3402 -4009.0745 369451.9076 -4350.3402 -4009.0745 LINE MINIMIZER BRACKET: DX 0.000945559 0.00189112 DU -6.21234 255.051 DUDX -54267.5 40793.2 229388 PRESSURE: 324 -4372.48 -128.015 -31.7237 -128.015 -4365.73 72.061 -31.7237 72.061 -3670.08 GPRESSURE: 324 -4288.9 -143.584 -29.1983 -107.982 -4279.52 41.1907 -18.566 38.8245 -3576.3 ENERGY: 324 2293.4753 3595.3610 6003.3474 7.8000 -83692.8598 388.3782 0.0000 0.0000 0.0000 -71404.4979 0.0000 -71404.4979 -71404.4979 0.0000 -4136.0940 -4048.2394 369451.9076 -4136.0940 -4048.2394 LINE MINIMIZER BRACKET: DX 0.000538362 0.000407198 DU -14.5618 8.34949 DUDX -54267.5 35.6123 40793.2 LINE MINIMIZER REDUCING GRADIENT FROM 140255 TO 140.255 PRESSURE: 325 -4298.02 -109.278 -1.15792 -109.278 -4301.87 45.1065 -1.15792 45.1065 -3622.17 GPRESSURE: 325 -4250.11 -130.731 -1.39632 -91.5867 -4251.8 33.5148 8.69464 24.3576 -3564.7 ENERGY: 325 2285.8021 3587.6576 5997.8052 7.7324 -83786.2938 424.0314 0.0000 0.0000 0.0000 -71483.2651 0.0000 -71483.2651 -71483.2651 0.0000 -4074.0219 -4022.2023 369451.9076 -4074.0219 -4022.2023 PRESSURE: 326 -4280.23 -91.1923 26.9306 -91.1923 -4284.31 18.1289 26.9306 18.1289 -3620.79 GPRESSURE: 326 -4219.57 -118.674 24.5761 -75.1619 -4225.41 23.9937 33.6676 7.45568 -3560.58 ENERGY: 326 2352.8203 3606.4913 5992.8365 7.6804 -83881.9155 466.5703 0.0000 0.0000 0.0000 -71455.5166 0.0000 -71455.5166 -71455.5166 0.0000 -4061.7746 -4001.8554 369451.9076 -4061.7746 -4001.8554 LINE MINIMIZER BRACKET: DX 0.000940669 0.000940669 DU -78.7672 27.7484 DUDX -140255 -27465.6 86981 PRESSURE: 327 -4288.52 -104.872 5.8914 -104.872 -4293.53 38.6134 5.8914 38.6134 -3617.64 GPRESSURE: 327 -4242.04 -127.758 5.03657 -87.6395 -4245.38 31.406 14.9339 20.5306 -3563.09 ENERGY: 327 2295.1152 3589.7473 5996.5532 7.7185 -83809.1740 433.6263 0.0000 0.0000 0.0000 -71486.4136 0.0000 -71486.4136 -71486.4136 0.0000 -4066.5652 -4016.8364 369451.9076 -4066.5652 -4016.8364 LINE MINIMIZER BRACKET: DX 0.000226774 0.000713895 DU -3.14851 30.8969 DUDX -27465.6 -110.304 86981 LINE MINIMIZER REDUCING GRADIENT FROM 161125 TO 161.125 PRESSURE: 328 -4323.27 -113.793 -5.29708 -113.793 -4289.09 34.6369 -5.29708 34.6369 -3614 GPRESSURE: 328 -4284.39 -137.655 -9.12771 -96.9732 -4258.13 36.3525 1.802 25.1755 -3577.93 ENERGY: 328 2278.0837 3593.3928 5993.7025 7.7084 -83861.9640 449.6106 0.0000 0.0000 0.0000 -71539.4661 0.0000 -71539.4661 -71539.4661 0.0000 -4075.4545 -4040.1473 369451.9076 -4075.4545 -4040.1473 PRESSURE: 329 -4374.18 -123.495 -18.554 -123.495 -4297.9 30.3156 -18.554 30.3156 -3623.81 GPRESSURE: 329 -4329.96 -148.795 -25.2299 -107.405 -4271.61 40.4793 -13.3057 28.9336 -3595 ENERGY: 329 2284.3282 3604.1454 5991.0485 7.7031 -83915.4320 467.3777 0.0000 0.0000 0.0000 -71560.8291 0.0000 -71560.8291 -71560.8291 0.0000 -4098.6293 -4065.5235 369451.9076 -4098.6293 -4065.5235 PRESSURE: 330 -4523.35 -144.427 -51.3044 -144.427 -4354.82 21.4033 -51.3044 21.4033 -3683.05 GPRESSURE: 330 -4429.55 -173.994 -63.0377 -130.704 -4300.32 46.7592 -49.2446 34.4007 -3635.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 2367.2717 3647.0853 5986.3479 7.7081 -84023.8609 508.5616 0.0000 0.0000 0.0000 -71506.8862 0.0000 -71506.8862 -71506.8862 0.0000 -4187.0727 -4121.6711 369451.9076 -4187.0727 -4121.6711 LINE MINIMIZER BRACKET: DX 0.000427643 0.000855286 DU -21.363 53.9429 DUDX -86989.5 -12318.2 139061 PRESSURE: 331 -4386.34 -125.505 -21.4731 -125.505 -4301.23 29.4541 -21.4731 29.4541 -3627.39 GPRESSURE: 331 -4339.5 -151.144 -28.6975 -109.597 -4274.37 41.238 -16.5804 29.616 -3598.7 ENERGY: 331 2288.3816 3607.1524 5990.5417 7.7026 -83926.2204 471.1511 0.0000 0.0000 0.0000 -71561.2909 0.0000 -71561.2909 -71561.2909 0.0000 -4104.9887 -4070.8568 369451.9076 -4104.9887 -4070.8568 LINE MINIMIZER BRACKET: DX 8.55286e-05 0.000769757 DU -0.461782 54.4047 DUDX -12318.2 2688.88 139061 PRESSURE: 332 -4384.29 -125.155 -20.9848 -125.155 -4300.63 29.6008 -20.9848 29.6008 -3626.76 GPRESSURE: 332 -4337.92 -150.738 -28.1184 -109.217 -4273.9 41.1161 -16.0337 29.5064 -3598.08 ENERGY: 332 2287.6428 3606.6328 5990.6254 7.7027 -83924.4252 470.5187 0.0000 0.0000 0.0000 -71561.3027 0.0000 -71561.3027 -71561.3027 0.0000 -4103.8921 -4069.9641 369451.9076 -4103.8921 -4069.9641 LINE MINIMIZER BRACKET: DX 7.13115e-05 1.4217e-05 DU -0.47363 0.011848 DUDX -12318.2 192.337 2688.88 PRESSURE: 333 -4383.25 -124.979 -20.7407 -124.979 -4300.35 29.6812 -20.7407 29.6812 -3626.45 GPRESSURE: 333 -4337.11 -150.531 -27.8284 -109.026 -4273.68 41.0629 -15.7609 29.4586 -3597.77 ENERGY: 333 2287.2821 3606.3751 5990.6675 7.7027 -83923.5279 470.2023 0.0000 0.0000 0.0000 -71561.2982 0.0000 -71561.2982 -71561.2982 0.0000 -4103.3510 -4069.5208 369451.9076 -4103.3510 -4069.5208 LINE MINIMIZER BRACKET: DX 7.13115e-06 1.4217e-05 DU -0.00449324 0.011848 DUDX -1059.71 192.337 2688.88 PRESSURE: 334 -4384.16 -125.137 -20.9541 -125.137 -4300.6 29.6104 -20.9541 29.6104 -3626.72 GPRESSURE: 334 -4337.82 -150.716 -28.0822 -109.197 -4273.87 41.1101 -15.9996 29.5011 -3598.04 ENERGY: 334 2287.6003 3606.6025 5990.6303 7.7027 -83924.3181 470.4817 0.0000 0.0000 0.0000 -71561.3005 0.0000 -71561.3005 -71561.3005 0.0000 -4103.8264 -4069.9101 369451.9076 -4103.8264 -4069.9101 LINE MINIMIZER BRACKET: DX 8.33867e-07 1.4217e-05 DU -0.00218924 0.011848 DUDX 45.9765 192.337 2688.88 PRESSURE: 335 -4384.29 -125.155 -20.9848 -125.155 -4300.63 29.6008 -20.9848 29.6008 -3626.76 GPRESSURE: 335 -4337.92 -150.738 -28.1184 -109.217 -4273.9 41.1161 -16.0337 29.5064 -3598.08 ENERGY: 335 2287.6428 3606.6328 5990.6254 7.7027 -83924.4252 470.5187 0.0000 0.0000 0.0000 -71561.3027 0.0000 -71561.3027 -71561.3027 0.0000 -4103.8921 -4069.9641 369451.9076 -4103.8921 -4069.9641 LINE MINIMIZER REDUCING GRADIENT FROM 144643 TO 144.643 PRESSURE: 336 -4357.24 -118.166 -15.8413 -118.166 -4268.09 43.8831 -15.8413 43.8831 -3605.4 GPRESSURE: 336 -4306.84 -145.228 -23.0891 -105.379 -4246.07 52.7662 -10.1181 40.6997 -3578.78 ENERGY: 336 2274.9273 3607.1687 5987.9278 7.6522 -83975.3899 483.7484 0.0000 0.0000 0.0000 -71613.9655 0.0000 -71613.9655 -71613.9655 0.0000 -4076.9121 -4043.8935 369451.9076 -4076.9121 -4043.8935 PRESSURE: 337 -4343.72 -111.09 -10.8164 -111.09 -4247.5 57.4371 -10.8164 57.4371 -3595.4 GPRESSURE: 337 -4277.31 -140.123 -18.3408 -101.909 -4218.76 64.1822 -4.41123 51.5802 -3560.33 ENERGY: 337 2278.1436 3613.1894 5985.4284 7.6054 -84027.0158 498.7004 0.0000 0.0000 0.0000 -71643.9487 0.0000 -71643.9487 -71643.9487 0.0000 -4062.2078 -4018.7984 369451.9076 -4062.2078 -4018.7984 PRESSURE: 338 -4356.95 -95.8698 -1.37504 -95.8698 -4241.6 82.6078 -1.37504 82.6078 -3608.89 GPRESSURE: 338 -4222.52 -130.317 -9.88663 -95.2091 -4164.88 86.5095 6.08903 72.6874 -3525.46 ENERGY: 338 2333.2045 3641.5811 5981.0027 7.5220 -84131.8821 533.9503 0.0000 0.0000 0.0000 -71634.6214 0.0000 -71634.6214 -71634.6214 0.0000 -4069.1466 -3970.9526 369451.9076 -4069.1466 -3970.9526 LINE MINIMIZER BRACKET: DX 0.000443109 0.000886219 DU -29.9832 9.32724 DUDX -93388.2 -41701.3 63308.2 PRESSURE: 339 -4342.54 -105.102 -6.96497 -105.102 -4239.52 67.863 -6.96497 67.863 -3595.43 GPRESSURE: 339 -4254.73 -136.065 -14.817 -99.1166 -4197.16 73.2446 -0.0871063 60.1774 -3546.08 ENERGY: 339 2292.2872 3621.9161 5983.5716 7.5705 -84068.6126 511.9031 0.0000 0.0000 0.0000 -71651.3641 0.0000 -71651.3641 -71651.3641 0.0000 -4059.1625 -3999.3255 369451.9076 -4059.1625 -3999.3255 LINE MINIMIZER BRACKET: DX 0.000353813 0.000532406 DU -7.41546 16.7427 DUDX -41701.3 -63.1857 63308.2 LINE MINIMIZER REDUCING GRADIENT FROM 139726 TO 139.726 PRESSURE: 340 -4363.11 -105.485 -12.3422 -105.485 -4268.02 62.1744 -12.3422 62.1744 -3609.84 GPRESSURE: 340 -4283.92 -139.233 -17.8065 -106.281 -4231.09 65.9497 -3.87004 49.5299 -3562.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 2282.5436 3621.9868 5980.9986 7.5484 -84120.4447 526.2068 0.0000 0.0000 0.0000 -71701.1603 0.0000 -71701.1603 -71701.1603 0.0000 -4080.3241 -4025.8589 369451.9076 -4080.3241 -4025.8589 PRESSURE: 341 -4395.37 -105.396 -16.7435 -105.396 -4308.3 55.6269 -16.7435 55.6269 -3636.33 GPRESSURE: 341 -4314.03 -141.921 -20.1034 -113.045 -4265.56 57.9741 -6.95144 38.1445 -3580.7 ENERGY: 341 2288.6691 3627.8767 5978.6066 7.5298 -84172.8539 542.2979 0.0000 0.0000 0.0000 -71727.8738 0.0000 -71727.8738 -71727.8738 0.0000 -4113.3308 -4053.4313 369451.9076 -4113.3308 -4053.4313 PRESSURE: 342 -4494.64 -103.375 -22.8849 -103.375 -4423.62 39.621 -22.8849 39.621 -3726 GPRESSURE: 342 -4376.74 -145.616 -22.919 -125.074 -4335.57 39.57 -11.3339 12.803 -3622.19 ENERGY: 342 2348.8324 3657.1552 5974.3411 7.5036 -84279.4655 580.0897 0.0000 0.0000 0.0000 -71711.5436 0.0000 -71711.5436 -71711.5436 0.0000 -4214.7509 -4111.4993 369451.9076 -4214.7509 -4111.4993 LINE MINIMIZER BRACKET: DX 0.000438669 0.000877338 DU -26.7135 16.3302 DUDX -87231.7 -34489.1 72106.7 PRESSURE: 343 -4422.54 -104.972 -19.1744 -104.972 -4340.66 50.8267 -19.1744 50.8267 -3660.11 GPRESSURE: 343 -4334.05 -143.326 -21.3164 -117.127 -4288.14 52.3266 -8.68228 30.2631 -3593.44 ENERGY: 343 2301.1805 3634.8231 5977.1472 7.5197 -84207.2145 553.7333 0.0000 0.0000 0.0000 -71732.8107 0.0000 -71732.8107 -71732.8107 0.0000 -4141.1045 -4071.8742 369451.9076 -4141.1045 -4071.8742 LINE MINIMIZER BRACKET: DX 0.000284908 0.00059243 DU -4.93698 21.2672 DUDX -34489.1 -57.6795 72106.7 LINE MINIMIZER REDUCING GRADIENT FROM 138761 TO 138.761 PRESSURE: 344 -4375.98 -115.623 -12.5519 -115.623 -4297.83 45.2984 -12.5519 45.2984 -3619.98 GPRESSURE: 344 -4309.35 -151.07 -16.427 -128.354 -4264.38 50.7598 -4.44671 28.3803 -3570.63 ENERGY: 344 2288.2572 3630.0925 5974.4797 7.4749 -84249.0934 566.7307 0.0000 0.0000 0.0000 -71782.0584 0.0000 -71782.0584 -71782.0584 0.0000 -4097.9300 -4048.1211 369451.9076 -4097.9300 -4048.1211 PRESSURE: 345 -4341.26 -126.203 -6.77144 -126.203 -4266.35 38.6826 -6.77144 38.6826 -3590.54 GPRESSURE: 345 -4284.83 -158.859 -11.9386 -139.582 -4241.07 48.2923 -0.713014 25.5964 -3548.63 ENERGY: 345 2290.1667 3630.0004 5971.9700 7.4338 -84291.4801 581.5052 0.0000 0.0000 0.0000 -71810.4039 0.0000 -71810.4039 -71810.4039 0.0000 -4066.0504 -4024.8449 369451.9076 -4066.0504 -4024.8449 PRESSURE: 346 -4307.34 -147.175 2.22785 -147.175 -4237.99 22.4453 2.22785 22.4453 -3563.48 GPRESSURE: 346 -4236.38 -174.583 -4.2399 -162.106 -4196.2 40.82 5.22905 17.5042 -3506.81 ENERGY: 346 2338.6269 3643.6788 5967.4329 7.3624 -84377.9757 616.5365 0.0000 0.0000 0.0000 -71804.3382 0.0000 -71804.3382 -71804.3382 0.0000 -4036.2696 -3979.7987 369451.9076 -4036.2696 -3979.7987 LINE MINIMIZER BRACKET: DX 0.000429681 0.000859362 DU -28.3454 6.0657 DUDX -90266.8 -41697.9 56019.1 PRESSURE: 347 -4321.08 -135.15 -2.51593 -135.15 -4248.73 32.2164 -2.51593 32.2164 -3573.83 GPRESSURE: 347 -4264.14 -165.508 -8.44414 -149.154 -4221.77 45.5121 2.06639 22.544 -3530.43 ENERGY: 347 2303.5883 3633.5919 5969.9507 7.4015 -84328.2811 595.5764 0.0000 0.0000 0.0000 -71818.1723 0.0000 -71818.1723 -71818.1723 0.0000 -4047.8814 -4005.4481 369451.9076 -4047.8814 -4005.4481 LINE MINIMIZER BRACKET: DX 0.000367477 0.000491886 DU -7.76845 13.8341 DUDX -41697.9 -33.1931 56019.1 LINE MINIMIZER REDUCING GRADIENT FROM 153926 TO 153.926 PRESSURE: 348 -4327.56 -130.24 -4.1509 -130.24 -4253.85 28.4728 -4.1509 28.4728 -3567.17 GPRESSURE: 348 -4278.42 -152.907 -10.2039 -141.269 -4235.73 46.8554 -0.500224 27.9392 -3534.4 ENERGY: 348 2291.7876 3628.3969 5967.2505 7.4187 -84372.3779 610.5982 0.0000 0.0000 0.0000 -71866.9259 0.0000 -71866.9259 -71866.9259 0.0000 -4049.5252 -4016.1843 369451.9076 -4049.5252 -4016.1843 PRESSURE: 349 -4348.29 -126.317 -6.61593 -126.317 -4271.63 24.4431 -6.61593 24.4431 -3572.25 GPRESSURE: 349 -4295.09 -141.528 -12.2885 -134.499 -4250.86 47.7604 -3.4324 32.9088 -3538.77 ENERGY: 349 2298.3296 3628.4480 5964.7133 7.4402 -84417.2449 627.7395 0.0000 0.0000 0.0000 -71890.5743 0.0000 -71890.5743 -71890.5743 0.0000 -4064.0586 -4028.2405 369451.9076 -4064.0586 -4028.2405 PRESSURE: 350 -4431.49 -121.22 -14.2133 -121.22 -4344.53 15.6831 -14.2133 15.6831 -3617.53 GPRESSURE: 350 -4334.77 -122.081 -17.9228 -124.007 -4283.53 48.2166 -10.7778 41.6452 -3548.84 TIMING: 350 CPU: 50.8828, 0.139036/step Wall: 50.8828, 0.139036/step, 0.140967 hours remaining, 2576.058594 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: 350 2365.9040 3644.6790 5960.1288 7.4967 -84508.8530 668.5148 0.0000 0.0000 0.0000 -71862.1297 0.0000 -71862.1297 -71862.1297 0.0000 -4131.1857 -4055.7131 369451.9076 -4131.1857 -4055.7131 LINE MINIMIZER BRACKET: DX 0.00039995 0.000799901 DU -23.6484 28.4446 DUDX -90673.4 -27553.5 98924.2 PRESSURE: 351 -4361.66 -124.876 -7.94014 -124.876 -4283.24 22.6416 -7.94014 22.6416 -3578.13 GPRESSURE: 351 -4302.98 -136.895 -13.313 -131.848 -4257.68 48.0481 -4.82773 34.9878 -3540.8 ENERGY: 351 2306.8980 3630.1412 5963.6568 7.4510 -84436.9866 635.8942 0.0000 0.0000 0.0000 -71892.9455 0.0000 -71892.9455 -71892.9455 0.0000 -4074.3460 -4033.8195 369451.9076 -4074.3460 -4033.8195 LINE MINIMIZER BRACKET: DX 0.000174606 0.000625295 DU -2.37118 30.8158 DUDX -27553.5 0.820055 98924.2 LINE MINIMIZER REDUCING GRADIENT FROM 140904 TO 140.904 PRESSURE: 352 -4308.01 -133.353 -9.82289 -133.353 -4250.15 24.8219 -9.82289 24.8219 -3553.31 GPRESSURE: 352 -4256.39 -141.517 -12.4788 -139.669 -4225.59 47.1629 -4.69968 36.8842 -3520.86 ENERGY: 352 2297.7718 3618.1654 5961.1287 7.4306 -84476.9839 651.5115 0.0000 0.0000 0.0000 -71940.9759 0.0000 -71940.9759 -71940.9759 0.0000 -4037.1559 -4000.9477 369451.9076 -4037.1559 -4000.9477 PRESSURE: 353 -4266.88 -141.745 -12.0765 -141.745 -4228.3 26.9138 -12.0765 26.9138 -3539.22 GPRESSURE: 353 -4210.56 -146.234 -11.7521 -147.408 -4193.41 46.0677 -4.67795 38.5558 -3501.38 ENERGY: 353 2301.8346 3611.3788 5958.7356 7.4137 -84517.6311 668.9703 0.0000 0.0000 0.0000 -71969.2980 0.0000 -71969.2980 -71969.2980 0.0000 -4011.4668 -3968.4494 369451.9076 -4011.4668 -3968.4494 PRESSURE: 354 -4221.38 -158.878 -17.1125 -158.878 -4218.52 30.4934 -17.1125 30.4934 -3542.25 GPRESSURE: 354 -4120.64 -156.287 -10.3666 -162.829 -4128.51 42.9872 -4.71456 40.774 -3462.93 ENERGY: 354 2349.2207 3613.1318 5954.3371 7.3903 -84600.5310 709.6077 0.0000 0.0000 0.0000 -71966.8434 0.0000 -71966.8434 -71966.8434 0.0000 -3994.0512 -3904.0276 369451.9076 -3994.0512 -3904.0276 LINE MINIMIZER BRACKET: DX 0.000411182 0.000822364 DU -28.3221 2.45464 DUDX -92657 -44756.5 50666.2 PRESSURE: 355 -4239.35 -149.715 -14.3488 -149.715 -4218.08 28.7027 -14.3488 28.7027 -3535.38 GPRESSURE: 355 -4168 -150.862 -11.0618 -154.685 -4163.11 44.7713 -4.6539 39.8049 -3483.18 ENERGY: 355 2317.5271 3609.6880 5956.6105 7.4010 -84556.1487 687.0506 0.0000 0.0000 0.0000 -71977.8715 0.0000 -71977.8715 -71977.8715 0.0000 -3997.6019 -3938.0984 369451.9076 -3997.6019 -3938.0984 LINE MINIMIZER BRACKET: DX 0.000385474 0.00043689 DU -8.57346 11.0281 DUDX -44756.5 -26.8883 50666.2 LINE MINIMIZER REDUCING GRADIENT FROM 107845 TO 107.845 PRESSURE: 356 -4243.16 -149.11 -16.3976 -149.11 -4243.79 26.003 -16.3976 26.003 -3523.27 GPRESSURE: 356 -4190.05 -151.621 -13.1185 -154.268 -4197.55 35.6451 -5.44926 31.3783 -3482.13 ENERGY: 356 2309.9272 3602.8374 5954.2923 7.4103 -84593.5300 701.1113 0.0000 0.0000 0.0000 -72017.9515 0.0000 -72017.9515 -72017.9515 0.0000 -4003.4076 -3956.5736 369451.9076 -4003.4076 -3956.5736 PRESSURE: 357 -4256.22 -148.936 -18.4157 -148.936 -4278.82 23.4009 -18.4157 23.4009 -3519.67 GPRESSURE: 357 -4213.01 -152.42 -15.1693 -153.882 -4232.61 26.2466 -6.29411 22.6491 -3481.75 ENERGY: 357 2315.8453 3599.8455 5952.1023 7.4226 -84631.3440 716.4879 0.0000 0.0000 0.0000 -72039.6404 0.0000 -72039.6404 -72039.6404 0.0000 -4018.2366 -3975.7884 369451.9076 -4018.2366 -3975.7884 PRESSURE: 358 -4310.03 -150.186 -22.4511 -150.186 -4376.65 17.9139 -22.4511 17.9139 -3537.59 GPRESSURE: 358 -4261.55 -154.444 -19.4281 -153.461 -4304.27 6.04787 -8.26889 3.67424 -3482.65 ENERGY: 358 2368.4195 3605.3544 5948.1143 7.4567 -84708.1825 751.3485 0.0000 0.0000 0.0000 -72027.4892 0.0000 -72027.4892 -72027.4892 0.0000 -4074.7576 -4016.1575 369451.9076 -4074.7576 -4016.1575 LINE MINIMIZER BRACKET: DX 0.000456656 0.000913313 DU -21.6888 12.1512 DUDX -67635.1 -27311.6 53848.5 PRESSURE: 359 -4270.11 -149.223 -19.8816 -149.223 -4307.51 21.6123 -19.8816 21.6123 -3521.9 GPRESSURE: 359 -4228.86 -153.141 -16.6841 -153.791 -4256.41 19.6816 -7.02236 16.5102 -3481.73 ENERGY: 359 2327.4468 3599.9927 5950.7027 7.4327 -84656.9226 727.5866 0.0000 0.0000 0.0000 -72043.7612 0.0000 -72043.7612 -72043.7612 0.0000 -4033.1722 -3989.0000 369451.9076 -4033.1722 -3989.0000 LINE MINIMIZER BRACKET: DX 0.00030707 0.000606242 DU -4.12083 16.272 DUDX -27311.6 -112.01 53848.5 PRESSURE: 360 -4273.35 -149.302 -20.1492 -149.302 -4313.71 21.2542 -20.1492 21.2542 -3522.78 GPRESSURE: 360 -4232.05 -153.285 -16.9634 -153.773 -4261.17 18.3612 -7.15034 15.2686 -3481.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2330.4634 3600.2263 5950.4333 7.4348 -84662.0100 729.8513 0.0000 0.0000 0.0000 -72043.6009 0.0000 -72043.6009 -72043.6009 0.0000 -4036.6159 -3991.6603 369451.9076 -4036.6159 -3991.6603 LINE MINIMIZER BRACKET: DX 0.00030707 6.06242e-05 DU -4.12083 0.160282 DUDX -27311.6 -112.01 5267.28 PRESSURE: 361 -4270.42 -149.228 -19.908 -149.228 -4308.12 21.5855 -19.908 21.5855 -3521.98 GPRESSURE: 361 -4229.17 -153.153 -16.7123 -153.787 -4256.88 19.5589 -7.03538 16.3958 -3481.73 ENERGY: 361 2327.7377 3600.0130 5950.6756 7.4329 -84657.4281 727.8119 0.0000 0.0000 0.0000 -72043.7569 0.0000 -72043.7569 -72043.7569 0.0000 -4033.5063 -3989.2622 369451.9076 -4033.5063 -3989.2622 LINE MINIMIZER BRACKET: DX 0.00030707 6.06242e-06 DU -4.12083 0.00429302 DUDX -27311.6 -112.01 425.829 PRESSURE: 362 -4270.14 -149.223 -19.8784 -149.223 -4307.57 21.6122 -19.8784 21.6122 -3521.9 GPRESSURE: 362 -4228.89 -153.142 -16.6814 -153.791 -4256.45 19.6721 -7.01752 16.5015 -3481.73 ENERGY: 362 2327.4758 3599.9947 5950.7000 7.4327 -84656.9700 727.6091 0.0000 0.0000 0.0000 -72043.7577 0.0000 -72043.7577 -72043.7577 0.0000 -4033.2022 -3989.0227 369451.9076 -4033.2022 -3989.0227 LINE MINIMIZER BRACKET: DX 0.00030707 6.06242e-07 DU -4.12083 0.0034464 DUDX -27311.6 -112.01 -58.2598 PRESSURE: 363 -4270.11 -149.223 -19.8816 -149.223 -4307.51 21.6123 -19.8816 21.6123 -3521.9 GPRESSURE: 363 -4228.86 -153.141 -16.684 -153.791 -4256.41 19.6816 -7.02236 16.5102 -3481.73 ENERGY: 363 2327.4468 3599.9927 5950.7027 7.4327 -84656.9226 727.5866 0.0000 0.0000 0.0000 -72043.7612 0.0000 -72043.7612 -72043.7612 0.0000 -4033.1722 -3989.0000 369451.9076 -4033.1722 -3989.0000 LINE MINIMIZER REDUCING GRADIENT FROM 143519 TO 143.519 PRESSURE: 364 -4216.37 -154.178 -9.96584 -154.178 -4258.75 24.0373 -9.96584 24.0373 -3495.52 GPRESSURE: 364 -4189.25 -158.774 -10.1898 -155.915 -4213.38 19.2432 1.80038 18.7992 -3456.93 ENERGY: 364 2318.2014 3592.0148 5948.0392 7.3810 -84695.2718 742.0879 0.0000 0.0000 0.0000 -72087.5476 0.0000 -72087.5476 -72087.5476 0.0000 -3990.2139 -3953.1867 369451.9076 -3990.2139 -3953.1867 PRESSURE: 365 -4175.77 -160.217 0.184071 -160.217 -4221.93 26.0713 0.184071 26.0713 -3479.69 GPRESSURE: 365 -4151.69 -165.155 -3.70701 -158.8 -4171.48 18.3343 10.5953 20.621 -3432.61 ENERGY: 365 2325.1674 3589.2709 5945.5536 7.3338 -84734.3215 758.2966 0.0000 0.0000 0.0000 -72108.6992 0.0000 -72108.6992 -72108.6992 0.0000 -3959.1304 -3918.5925 369451.9076 -3959.1304 -3918.5925 PRESSURE: 366 -4132.37 -175.023 21.093 -175.023 -4183.32 29.0218 21.093 29.0218 -3478.73 GPRESSURE: 366 -4081.19 -179.645 9.12241 -166.282 -4089.97 15.1021 27.9441 22.8071 -3384.5 ENERGY: 366 2387.9491 3599.3643 5941.1254 7.2525 -84813.6405 796.0909 0.0000 0.0000 0.0000 -72081.8583 0.0000 -72081.8583 -72081.8583 0.0000 -3931.4725 -3851.8867 369451.9076 -3931.4725 -3851.8867 LINE MINIMIZER BRACKET: DX 0.000384497 0.000768995 DU -21.1517 26.841 DUDX -84294.3 -24920.7 94704 PRESSURE: 367 -4162.53 -163.007 4.45882 -163.007 -4210.04 26.8259 4.45882 26.8259 -3476.05 GPRESSURE: 367 -4136.47 -167.993 -1.0294 -160.178 -4154.25 17.84 14.2256 21.257 -3422.47 ENERGY: 367 2332.8618 3589.6652 5944.5714 7.3154 -84750.6670 765.5664 0.0000 0.0000 0.0000 -72110.6868 0.0000 -72110.6868 -72110.6868 0.0000 -3949.5412 -3904.3962 369451.9076 -3949.5412 -3904.3962 LINE MINIMIZER BRACKET: DX 0.000160167 0.000608828 DU -1.98751 28.8285 DUDX -24920.7 -119.704 94704 LINE MINIMIZER REDUCING GRADIENT FROM 119275 TO 119.275 PRESSURE: 368 -4162.72 -160.894 7.13506 -160.894 -4226.36 23.1702 7.13506 23.1702 -3481.22 GPRESSURE: 368 -4138.24 -165.973 -0.616885 -155.58 -4173.16 17.5899 14.714 24.9633 -3425.24 ENERGY: 368 2322.8019 3588.8591 5942.2250 7.3009 -84793.4262 779.8883 0.0000 0.0000 0.0000 -72152.3510 0.0000 -72152.3510 -72152.3510 0.0000 -3956.7673 -3912.2139 369451.9076 -3956.7673 -3912.2139 PRESSURE: 369 -4172.8 -158.943 10.3333 -158.943 -4252.06 19.4396 10.3333 19.4396 -3496.64 GPRESSURE: 369 -4140.4 -164.063 -0.261733 -151.089 -4192.13 17.1451 15.148 28.5562 -3428.67 ENERGY: 369 2323.4754 3592.5794 5940.0527 7.2894 -84836.5658 795.6144 0.0000 0.0000 0.0000 -72177.5545 0.0000 -72177.5545 -72177.5545 0.0000 -3973.8351 -3920.4026 369451.9076 -3973.8351 -3920.4026 PRESSURE: 370 -4222.1 -155.627 18.7761 -155.627 -4331.93 11.7588 18.7761 11.7588 -3558.77 GPRESSURE: 370 -4145.34 -160.523 0.735776 -142.405 -4230.42 15.6136 16.3889 35.3393 -3438.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 2357.3066 3613.5839 5936.2259 7.2755 -84924.2010 831.4511 0.0000 0.0000 0.0000 -72178.3580 0.0000 -72178.3580 -72178.3580 0.0000 -4037.6022 -3937.9623 369451.9076 -4037.6022 -3937.9623 PRESSURE: 371 -4436.88 -152.391 43.3347 -152.391 -4605.02 -5.41924 43.3347 -5.41924 -3806.94 GPRESSURE: 371 -4157.33 -154.929 4.2169 -126.611 -4305.91 8.7734 20.2844 46.3027 -3466.42 ENERGY: 371 2558.9262 3709.7185 5930.4905 7.2859 -85105.1486 922.1795 0.0000 0.0000 0.0000 -71976.5480 0.0000 -71976.5480 -71976.5480 0.0000 -4282.9468 -3976.5526 369451.9076 -4282.9468 -3976.5526 LINE MINIMIZER BRACKET: DX 0.000835468 0.00167094 DU -0.803477 201.81 DUDX -40804.6 38797.4 204337 PRESSURE: 372 -4193.1 -157.129 14.334 -157.129 -4288.23 15.5991 14.334 15.5991 -3523.28 GPRESSURE: 372 -4142.74 -162.19 0.203895 -146.583 -4211.71 16.5266 15.7421 32.1538 -3433.12 ENERGY: 372 2335.3561 3601.0770 5938.0079 7.2808 -84881.1905 813.2200 0.0000 0.0000 0.0000 -72186.2487 0.0000 -72186.2487 -72186.2487 0.0000 -4001.5373 -3929.1888 369451.9076 -4001.5373 -3929.1888 LINE MINIMIZER BRACKET: DX 0.000427838 0.00040763 DU -8.69415 7.89068 DUDX -40804.6 -231.454 38797.4 PRESSURE: 373 -4195.57 -156.988 14.7636 -156.988 -4292.19 15.2364 14.7636 15.2364 -3526.41 GPRESSURE: 373 -4142.97 -162.037 0.264788 -146.176 -4213.58 16.4622 15.815 32.4965 -3433.61 ENERGY: 373 2337.0824 3602.1341 5937.8225 7.2801 -84885.4754 814.9784 0.0000 0.0000 0.0000 -72186.1780 0.0000 -72186.1780 -72186.1780 0.0000 -4004.7253 -3930.0546 369451.9076 -4004.7253 -3930.0546 LINE MINIMIZER BRACKET: DX 0.000427838 4.0763e-05 DU -8.69415 0.0707006 DUDX -40804.6 -231.454 3653.61 PRESSURE: 374 -4193.34 -157.113 14.3741 -157.113 -4288.61 15.56 14.3741 15.56 -3523.58 GPRESSURE: 374 -4142.76 -162.173 0.207147 -146.54 -4211.89 16.5173 15.747 32.1847 -3433.16 ENERGY: 374 2335.5240 3601.1808 5937.9893 7.2807 -84881.6110 813.3952 0.0000 0.0000 0.0000 -72186.2409 0.0000 -72186.2409 -72186.2409 0.0000 -4001.8437 -3929.2673 369451.9076 -4001.8437 -3929.2673 LINE MINIMIZER BRACKET: DX 0.000427838 4.0763e-06 DU -8.69415 0.00775179 DUDX -40804.6 -231.454 156.867 PRESSURE: 375 -4193.13 -157.129 14.3376 -157.129 -4288.27 15.5956 14.3376 15.5956 -3523.31 GPRESSURE: 375 -4142.74 -162.19 0.203696 -146.58 -4211.73 16.5261 15.7423 32.1573 -3433.12 ENERGY: 375 2335.3728 3601.0874 5938.0061 7.2807 -84881.2321 813.2375 0.0000 0.0000 0.0000 -72186.2475 0.0000 -72186.2475 -72186.2475 0.0000 -4001.5675 -3929.1963 369451.9076 -4001.5675 -3929.1963 LINE MINIMIZER BRACKET: DX 0.000427838 4.0763e-07 DU -8.69415 0.00111401 DUDX -40804.6 -231.454 -192.602 PRESSURE: 376 -4193.1 -157.129 14.334 -157.129 -4288.23 15.5991 14.334 15.5991 -3523.28 GPRESSURE: 376 -4142.74 -162.19 0.203898 -146.583 -4211.71 16.5266 15.7421 32.1538 -3433.12 ENERGY: 376 2335.3561 3601.0770 5938.0079 7.2808 -84881.1905 813.2200 0.0000 0.0000 0.0000 -72186.2486 0.0000 -72186.2486 -72186.2486 0.0000 -4001.5373 -3929.1888 369451.9076 -4001.5373 -3929.1888 LINE MINIMIZER REDUCING GRADIENT FROM 108182 TO 108.182 PRESSURE: 377 -4177.34 -156.005 6.64586 -156.005 -4269.9 17.8529 6.64586 17.8529 -3510 GPRESSURE: 377 -4125.91 -162.458 -2.35462 -143.798 -4191.09 7.90864 7.46512 24.3519 -3437.57 ENERGY: 377 2330.5573 3602.6718 5933.6320 7.2081 -84955.5012 837.5298 0.0000 0.0000 0.0000 -72243.9022 0.0000 -72243.9022 -72243.9022 0.0000 -3985.7429 -3918.1927 369451.9076 -3985.7429 -3918.1927 PRESSURE: 378 -4198.73 -155.885 -0.738852 -155.885 -4287.98 17.3318 -0.738852 17.3318 -3531.96 GPRESSURE: 378 -4111.22 -163.344 -4.27367 -141.577 -4172.29 -3.89293 -0.492003 13.1725 -3445.94 ENERGY: 378 2376.3041 3619.0689 5929.7775 7.1448 -85031.2886 867.1151 0.0000 0.0000 0.0000 -72231.8782 0.0000 -72231.8782 -72231.8782 0.0000 -4006.2228 -3909.8203 369451.9076 -4006.2228 -3909.8203 LINE MINIMIZER BRACKET: DX 0.000852482 0.000852482 DU -57.6536 12.024 DUDX -108182 -27027.7 55122.2 PRESSURE: 379 -4180.27 -155.808 4.22862 -155.808 -4271.71 18.0206 4.22862 18.0206 -3513.33 GPRESSURE: 379 -4120.86 -162.629 -3.01093 -142.959 -4184.62 4.41072 4.86012 21.0786 -3439.9 ENERGY: 379 2339.9831 3606.4274 5932.3080 7.1862 -84980.1968 846.6528 0.0000 0.0000 0.0000 -72247.6392 0.0000 -72247.6392 -72247.6392 0.0000 -3988.4377 -3915.1271 369451.9076 -3988.4377 -3915.1271 LINE MINIMIZER BRACKET: DX 0.000280078 0.000572403 DU -3.73699 15.761 DUDX -27027.7 -163.407 55122.2 PRESSURE: 380 -4181.4 -155.787 3.73425 -155.787 -4272.65 18.0197 3.73425 18.0197 -3514.53 GPRESSURE: 380 -4119.9 -162.675 -3.14188 -142.801 -4183.4 3.65475 4.32686 20.3641 -3440.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2342.5827 3607.3915 5932.0444 7.1819 -84985.3183 848.5884 0.0000 0.0000 0.0000 -72247.5295 0.0000 -72247.5295 -72247.5295 0.0000 -3989.5270 -3914.5910 369451.9076 -3989.5270 -3914.5910 LINE MINIMIZER BRACKET: DX 0.000280078 5.72403e-05 DU -3.73699 0.109749 DUDX -27027.7 -163.407 5341.17 PRESSURE: 381 -4180.38 -155.809 4.17748 -155.809 -4271.82 18.0174 4.17748 18.0174 -3513.45 GPRESSURE: 381 -4120.78 -162.636 -3.02594 -142.946 -4184.51 4.33168 4.80538 21.0042 -3439.96 ENERGY: 381 2340.2328 3606.5208 5932.2815 7.1858 -84980.7181 846.8453 0.0000 0.0000 0.0000 -72247.6519 0.0000 -72247.6519 -72247.6519 0.0000 -3988.5492 -3915.0829 369451.9076 -3988.5492 -3915.0829 LINE MINIMIZER BRACKET: DX 5.72403e-06 5.15163e-05 DU -0.0126727 0.122422 DUDX -163.407 387.076 5341.17 PRESSURE: 382 -4180.37 -155.808 4.1833 -155.808 -4271.8 18.0199 4.1833 18.0199 -3513.44 GPRESSURE: 382 -4120.79 -162.634 -3.02373 -142.946 -4184.52 4.34178 4.81159 21.0138 -3439.95 ENERGY: 382 2340.2077 3606.5114 5932.2842 7.1859 -84980.6650 846.8260 0.0000 0.0000 0.0000 -72247.6498 0.0000 -72247.6498 -72247.6498 0.0000 -3988.5369 -3915.0863 369451.9076 -3988.5369 -3915.0863 LINE MINIMIZER BRACKET: DX 5.72403e-07 5.15163e-05 DU -0.0021153 0.122422 DUDX 332.014 387.076 5341.17 PRESSURE: 383 -4180.38 -155.809 4.17748 -155.809 -4271.82 18.0174 4.17748 18.0174 -3513.45 GPRESSURE: 383 -4120.78 -162.636 -3.02594 -142.946 -4184.51 4.33168 4.80539 21.0042 -3439.96 ENERGY: 383 2340.2328 3606.5208 5932.2815 7.1858 -84980.7181 846.8453 0.0000 0.0000 0.0000 -72247.6519 0.0000 -72247.6519 -72247.6519 0.0000 -3988.5492 -3915.0829 369451.9076 -3988.5492 -3915.0829 LINE MINIMIZER REDUCING GRADIENT FROM 119928 TO 119.928 PRESSURE: 384 -4163.37 -153.115 10.5085 -153.115 -4268.55 23.0954 10.5085 23.0954 -3493.77 GPRESSURE: 384 -4117.23 -160.338 6.88542 -139.185 -4192.51 4.79653 13.6035 20.0183 -3436.5 ENERGY: 384 2331.5376 3606.8844 5929.9200 7.1663 -85020.8862 858.0111 0.0000 0.0000 0.0000 -72287.3667 0.0000 -72287.3667 -72287.3667 0.0000 -3975.2303 -3915.4149 369451.9076 -3975.2303 -3915.4149 PRESSURE: 385 -4156.09 -150.333 16.5008 -150.333 -4274.91 28.0988 16.5008 28.0988 -3483.68 GPRESSURE: 385 -4114.14 -158 16.5828 -135.411 -4200.71 5.01194 22.1565 18.7265 -3433.76 ENERGY: 385 2333.2787 3610.8028 5927.6942 7.1498 -85061.5611 870.6009 0.0000 0.0000 0.0000 -72312.0349 0.0000 -72312.0349 -72312.0349 0.0000 -3971.5621 -3916.2034 369451.9076 -3971.5621 -3916.2034 PRESSURE: 386 -4170.74 -144.693 27.3032 -144.693 -4315.92 37.6168 27.3032 37.6168 -3491.51 GPRESSURE: 386 -4109.26 -153.448 35.1664 -128.051 -4217.07 4.44939 38.3938 15.0224 -3429.6 ENERGY: 386 2368.2850 3629.2418 5923.6471 7.1260 -85144.1209 900.2229 0.0000 0.0000 0.0000 -72315.5982 0.0000 -72315.5982 -72315.5982 0.0000 -3992.7227 -3918.6419 369451.9076 -3992.7227 -3918.6419 PRESSURE: 387 -4315.93 -132.701 44.5224 -132.701 -4510.34 54.4882 44.5224 54.4882 -3619.52 GPRESSURE: 387 -4102.81 -144.528 69.714 -113.925 -4248.76 -0.805946 68.0554 3.31644 -3426.66 ENERGY: 387 2567.1570 3707.9782 5917.1568 7.1202 -85314.6360 978.7043 0.0000 0.0000 0.0000 -72136.5194 0.0000 -72136.5194 -72136.5194 0.0000 -4148.5958 -3926.0766 369451.9076 -4148.5958 -3926.0766 LINE MINIMIZER BRACKET: DX 0.000789204 0.00157841 DU -3.56333 179.079 DUDX -43284.4 34231.2 193937 PRESSURE: 388 -4159.59 -147.235 22.7148 -147.235 -4293.09 33.4955 22.7148 33.4955 -3483.39 GPRESSURE: 388 -4111.34 -155.47 27.0736 -131.31 -4209.79 4.86972 31.3495 16.8428 -3431.16 ENERGY: 388 2347.6138 3619.3596 5925.3685 7.1349 -85107.4425 886.3914 0.0000 0.0000 0.0000 -72321.5742 0.0000 -72321.5742 -72321.5742 0.0000 -3978.6919 -3917.4285 369451.9076 -3978.6919 -3917.4285 LINE MINIMIZER BRACKET: DX 0.000440585 0.000348619 DU -9.5393 5.97598 DUDX -43284.4 -151.06 34231.2 PRESSURE: 389 -4160.37 -146.968 23.192 -146.968 -4294.98 33.9102 23.192 33.9102 -3483.85 GPRESSURE: 389 -4111.12 -155.253 27.8979 -130.967 -4210.46 4.83565 32.0669 16.6713 -3430.97 ENERGY: 389 2349.3089 3620.2244 5925.1916 7.1339 -85111.0717 887.7207 0.0000 0.0000 0.0000 -72321.4921 0.0000 -72321.4921 -72321.4921 0.0000 -3979.7372 -3917.5166 369451.9076 -3979.7372 -3917.5166 LINE MINIMIZER BRACKET: DX 0.000440585 3.48619e-05 DU -9.5393 0.0820503 DUDX -43284.4 -151.06 3276.26 PRESSURE: 390 -4159.67 -147.204 22.762 -147.204 -4293.29 33.5355 22.762 33.5355 -3483.43 GPRESSURE: 390 -4111.32 -155.443 27.1558 -131.271 -4209.86 4.86495 31.4203 16.8239 -3431.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2347.7796 3619.4449 5925.3508 7.1348 -85107.8094 886.5238 0.0000 0.0000 0.0000 -72321.5755 0.0000 -72321.5755 -72321.5755 0.0000 -3978.7975 -3917.4414 369451.9076 -3978.7975 -3917.4414 LINE MINIMIZER BRACKET: DX 3.48619e-06 3.13757e-05 DU -0.00133145 0.0833817 DUDX -151.06 191.495 3276.26 PRESSURE: 391 -4159.67 -147.21 22.7533 -147.21 -4293.25 33.5302 22.7533 33.5302 -3483.43 GPRESSURE: 391 -4111.33 -155.449 27.1411 -131.278 -4209.85 4.86689 31.4075 16.8283 -3431.14 ENERGY: 391 2347.7519 3619.4306 5925.3537 7.1348 -85107.7498 886.5017 0.0000 0.0000 0.0000 -72321.5770 0.0000 -72321.5770 -72321.5770 0.0000 -3978.7816 -3917.4411 369451.9076 -3978.7816 -3917.4411 LINE MINIMIZER BRACKET: DX 2.90407e-06 5.82116e-07 DU -0.00285866 0.00152721 DUDX -151.06 134.291 191.495 PRESSURE: 392 -4159.66 -147.213 22.7495 -147.213 -4293.24 33.527 22.7495 33.527 -3483.42 GPRESSURE: 392 -4111.33 -155.451 27.1344 -131.282 -4209.84 4.86741 31.4017 16.8299 -3431.15 ENERGY: 392 2347.7380 3619.4235 5925.3552 7.1349 -85107.7203 886.4907 0.0000 0.0000 0.0000 -72321.5780 0.0000 -72321.5780 -72321.5780 0.0000 -3978.7738 -3917.4411 369451.9076 -3978.7738 -3917.4411 LINE MINIMIZER BRACKET: DX 2.61367e-06 2.90407e-07 DU -0.00382717 0.000968517 DUDX -151.06 105.748 134.291 LINE MINIMIZER REDUCING GRADIENT FROM 129104 TO 129.104 PRESSURE: 393 -4165.87 -151.403 15.2077 -151.403 -4262.35 27.4898 15.2077 27.4898 -3477.75 GPRESSURE: 393 -4132.31 -161.456 18.8798 -138.245 -4197.79 14.4817 24.5292 24.2107 -3418.42 ENERGY: 393 2336.0615 3626.8429 5920.9857 7.1320 -85187.9677 913.1891 0.0000 0.0000 0.0000 -72383.7565 0.0000 -72383.7565 -72383.7565 0.0000 -3968.6570 -3916.1760 369451.9076 -3968.6570 -3916.1760 PRESSURE: 394 -4217.82 -157.296 7.56583 -157.296 -4273.6 20.1349 7.56583 20.1349 -3509.76 GPRESSURE: 394 -4156.78 -169.409 9.54248 -146.953 -4185.78 22.7865 16.295 29.8948 -3407.47 ENERGY: 394 2374.0295 3649.0353 5917.1745 7.1447 -85270.2905 946.4324 0.0000 0.0000 0.0000 -72376.4742 0.0000 -72376.4742 -72376.4742 0.0000 -4000.3924 -3916.6754 369451.9076 -4000.3924 -3916.6754 LINE MINIMIZER BRACKET: DX 0.000751949 0.000751949 DU -62.1785 7.2823 DUDX -129104 -36633 56143.8 PRESSURE: 395 -4180.99 -153.547 12.1752 -153.547 -4261.85 24.7234 12.1752 24.7234 -3485.93 GPRESSURE: 395 -4141.62 -164.379 15.2764 -141.494 -4193.11 17.9143 21.3992 26.6526 -3413.91 ENERGY: 395 2345.1710 3633.8323 5919.4113 7.1352 -85220.3033 925.5295 0.0000 0.0000 0.0000 -72389.2241 0.0000 -72389.2241 -72389.2241 0.0000 -3976.2554 -3916.2156 369451.9076 -3976.2554 -3916.2156 LINE MINIMIZER BRACKET: DX 0.000297362 0.000454588 DU -5.46764 12.7499 DUDX -36633 -14.1205 56143.8 LINE MINIMIZER REDUCING GRADIENT FROM 117081 TO 117.081 PRESSURE: 396 -4147.89 -141.662 21.0748 -141.662 -4234.04 10.8076 21.0748 10.8076 -3467.23 GPRESSURE: 396 -4120.06 -152.128 22.9822 -130.953 -4184.83 11.8668 28.0915 18.9542 -3405.3 ENERGY: 396 2333.6948 3632.3086 5917.4101 7.1318 -85253.5648 937.5303 0.0000 0.0000 0.0000 -72425.4891 0.0000 -72425.4891 -72425.4891 0.0000 -3949.7188 -3903.3963 369451.9076 -3949.7188 -3903.3963 PRESSURE: 397 -4125.09 -129.823 29.8712 -129.823 -4215.99 -3.76115 29.8712 -3.76115 -3457.93 GPRESSURE: 397 -4099.31 -139.95 30.4817 -120.45 -4176.89 5.27231 34.5335 10.6373 -3397.6 ENERGY: 397 2335.8453 3634.4636 5915.5388 7.1318 -85287.2611 950.9773 0.0000 0.0000 0.0000 -72443.3043 0.0000 -72443.3043 -72443.3043 0.0000 -3933.0063 -3891.2657 369451.9076 -3933.0063 -3891.2657 PRESSURE: 398 -4110.01 -106.372 47.069 -106.372 -4208.84 -34.6643 47.069 -34.6643 -3467.68 GPRESSURE: 398 -4059.72 -115.902 44.838 -99.716 -4161.71 -9.42371 46.6524 -7.69697 -3385.14 ENERGY: 398 2380.7169 3649.9176 5912.1904 7.1423 -85355.9129 982.3801 0.0000 0.0000 0.0000 -72423.5655 0.0000 -72423.5655 -72423.5655 0.0000 -3928.8419 -3868.8532 369451.9076 -3928.8419 -3868.8532 LINE MINIMIZER BRACKET: DX 0.000388784 0.000777569 DU -17.8152 19.7388 DUDX -69536.4 -22057.5 72955.9 PRESSURE: 399 -4118 -124.349 33.9516 -124.349 -4210.95 -10.7438 33.9516 -10.7438 -3456.89 GPRESSURE: 399 -4089.91 -134.326 33.9226 -115.605 -4173.33 2.02384 37.4738 6.56399 -3394.41 ENERGY: 399 2341.4615 3636.7262 5914.7133 7.1330 -85303.1131 957.7331 0.0000 0.0000 0.0000 -72445.3460 0.0000 -72445.3460 -72445.3460 0.0000 -3928.6093 -3885.8841 369451.9076 -3928.6093 -3885.8841 LINE MINIMIZER BRACKET: DX 0.000180757 0.000596812 DU -2.04166 21.7804 DUDX -22057.5 12.9528 72955.9 LINE MINIMIZER REDUCING GRADIENT FROM 98569.7 TO 98.5697 PRESSURE: 400 -4106.56 -130.242 24.4218 -130.242 -4193.86 -3.81582 24.4218 -3.81582 -3437.25 GPRESSURE: 400 -4093.42 -135.906 28.566 -119.828 -4174.39 6.60592 29.3246 10.183 -3397.78 TIMING: 400 CPU: 57.6839, 0.136021/step Wall: 57.6839, 0.136021/step, 0.136021 hours remaining, 2575.750000 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 2332.4616 3631.5936 5912.8756 7.1307 -85329.8537 966.2009 0.0000 0.0000 0.0000 -72479.5911 0.0000 -72479.5911 -72479.5911 0.0000 -3912.5571 -3888.5289 369451.9076 -3912.5571 -3888.5289 PRESSURE: 401 -4103.34 -136.482 15.1044 -136.482 -4184.74 3.1145 15.1044 3.1145 -3425.53 GPRESSURE: 401 -4097.48 -137.675 23.2652 -124.323 -4175.73 11.0711 21.2238 13.68 -3401.58 ENERGY: 401 2332.1882 3629.7002 5911.1607 7.1311 -85357.0407 975.8422 0.0000 0.0000 0.0000 -72501.0184 0.0000 -72501.0184 -72501.0184 0.0000 -3904.5354 -3891.5990 369451.9076 -3904.5354 -3891.5990 PRESSURE: 402 -4121.06 -150.037 -3.146 -150.037 -4189.84 17.0108 -3.146 17.0108 -3425.36 GPRESSURE: 402 -4106.77 -141.846 12.5675 -134.203 -4178.74 19.72 4.91983 20.4403 -3410.03 ENERGY: 402 2357.6648 3635.6537 5908.1024 7.1395 -85412.3873 998.7665 0.0000 0.0000 0.0000 -72505.0604 0.0000 -72505.0604 -72505.0604 0.0000 -3912.0882 -3898.5149 369451.9076 -3912.0882 -3898.5149 PRESSURE: 403 -4252.61 -181.574 -37.1947 -181.574 -4292.62 44.1189 -37.1947 44.1189 -3517.08 GPRESSURE: 403 -4128.59 -153.343 -8.21447 -158.08 -4185.71 35.5074 -26.8324 32.8627 -3429.12 ENERGY: 403 2512.3746 3686.4588 5903.5006 7.1872 -85527.0032 1060.2015 0.0000 0.0000 0.0000 -72357.2806 0.0000 -72357.2806 -72357.2806 0.0000 -4020.7703 -3914.4720 369451.9076 -4020.7703 -3914.4720 LINE MINIMIZER BRACKET: DX 0.000827098 0.0016542 DU -4.042 147.78 DUDX -36043.7 26494.6 152562 PRESSURE: 404 -4109.69 -144.18 4.47979 -144.18 -4183.91 11.1649 4.47979 11.1649 -3421.68 GPRESSURE: 404 -4102.71 -140.019 17.0822 -129.921 -4177.42 16.1375 11.8035 17.6446 -3406.36 ENERGY: 404 2342.6881 3631.5554 5909.3327 7.1347 -85388.8844 988.4856 0.0000 0.0000 0.0000 -72509.6878 0.0000 -72509.6878 -72509.6878 0.0000 -3905.0931 -3895.4996 369451.9076 -3905.0931 -3895.4996 LINE MINIMIZER BRACKET: DX 0.00047795 0.000349148 DU -8.66942 4.62742 DUDX -36043.7 77.4266 26494.6 LINE MINIMIZER REDUCING GRADIENT FROM 103496 TO 103.496 PRESSURE: 405 -4059.66 -125.354 23.3204 -125.354 -4135.15 13.4407 23.3204 13.4407 -3403.92 GPRESSURE: 405 -4052.05 -115.158 39.0784 -114.745 -4127.46 18.7217 29.3683 16.3002 -3377.1 ENERGY: 405 2342.5673 3620.2414 5905.5807 7.0843 -85445.6494 1007.0125 0.0000 0.0000 0.0000 -72563.1632 0.0000 -72563.1632 -72563.1632 0.0000 -3866.2433 -3852.2029 369451.9076 -3866.2433 -3852.2029 PRESSURE: 406 -4044.33 -107.13 42.2259 -107.13 -4118.69 13.8501 42.2259 13.8501 -3419.07 GPRESSURE: 406 -4004.68 -91.1442 59.8691 -100.469 -4077.98 20.043 46.0426 13.6698 -3349.43 ENERGY: 406 2380.8679 3622.6457 5902.3795 7.0482 -85503.8129 1030.6214 0.0000 0.0000 0.0000 -72560.2501 0.0000 -72560.2501 -72560.2501 0.0000 -3860.6970 -3810.6961 369451.9076 -3860.6970 -3810.6961 LINE MINIMIZER BRACKET: DX 0.000786848 0.000786848 DU -53.4754 2.91303 DUDX -103496 -32219.2 39882.9 PRESSURE: 407 -4048.42 -117.151 31.8097 -117.151 -4123.78 13.8811 31.8097 13.8811 -3406.61 GPRESSURE: 407 -4030.34 -104.311 48.5717 -108.267 -4105.21 19.492 36.9804 15.3063 -3364.47 ENERGY: 407 2354.9536 3619.6360 5904.0764 7.0663 -85471.5222 1016.9570 0.0000 0.0000 0.0000 -72568.8330 0.0000 -72568.8330 -72568.8330 0.0000 -3859.6062 -3833.3408 369451.9076 -3859.6062 -3833.3408 LINE MINIMIZER BRACKET: DX 0.000352876 0.000433971 DU -5.66985 8.58288 DUDX -32219.2 -15.2249 39882.9 LINE MINIMIZER REDUCING GRADIENT FROM 121722 TO 121.722 PRESSURE: 408 -4074.71 -123.407 23.1641 -123.407 -4149.98 1.83325 23.1641 1.83325 -3423.91 GPRESSURE: 408 -4050.13 -111.96 38.4236 -120.285 -4126.27 13.45 26.0623 6.62145 -3367.78 ENERGY: 408 2349.6057 3616.3412 5902.1669 7.0564 -85506.5115 1026.9697 0.0000 0.0000 0.0000 -72604.3715 0.0000 -72604.3715 -72604.3715 0.0000 -3882.8649 -3848.0628 369451.9076 -3882.8649 -3848.0628 PRESSURE: 409 -4111.16 -129.857 14.5353 -129.857 -4186.18 -10.4424 14.5353 -10.4424 -3450 GPRESSURE: 409 -4070.34 -119.812 28.0283 -132.488 -4147.54 7.23043 14.9215 -2.2863 -3371.3 ENERGY: 409 2355.4343 3616.8999 5900.4096 7.0501 -85541.7757 1038.4786 0.0000 0.0000 0.0000 -72623.5032 0.0000 -72623.5032 -72623.5032 0.0000 -3915.7815 -3863.0610 369451.9076 -3915.7815 -3863.0610 PRESSURE: 410 -4215.57 -143.503 -2.86882 -143.503 -4287.99 -36.2061 -2.86882 -36.2061 -3529.19 GPRESSURE: 410 -4112.86 -136.391 6.35952 -157.724 -4190.18 -6.36883 -8.14956 -21.3841 -3379.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2400.7732 3629.6266 5897.3589 7.0480 -85613.5562 1066.1448 0.0000 0.0000 0.0000 -72612.6047 0.0000 -72612.6047 -72612.6047 0.0000 -4010.9155 -3894.1943 369451.9076 -4010.9155 -3894.1943 LINE MINIMIZER BRACKET: DX 0.000358023 0.000716046 DU -19.1317 10.8985 DUDX -76364 -30803 61205 PRESSURE: 411 -4141.44 -134.294 8.68889 -134.294 -4215.89 -18.9232 8.68889 -18.9232 -3472.54 GPRESSURE: 411 -4084.29 -125.207 20.8603 -140.79 -4161.79 2.81729 7.27377 -8.51438 -3373.95 ENERGY: 411 2365.5930 3619.4337 5899.3195 7.0478 -85565.6258 1047.0364 0.0000 0.0000 0.0000 -72627.1954 0.0000 -72627.1954 -72627.1954 0.0000 -3943.2912 -3873.3404 369451.9076 -3943.2912 -3873.3404 LINE MINIMIZER BRACKET: DX 0.000239621 0.000476425 DU -3.69214 14.5906 DUDX -30803 -160.825 61205 PRESSURE: 412 -4148.04 -135.191 7.5519 -135.191 -4222.27 -20.648 7.5519 -20.648 -3477.48 GPRESSURE: 412 -4087.12 -126.298 19.4488 -142.456 -4164.56 1.90133 5.76651 -9.79333 -3374.46 ENERGY: 412 2368.2124 3620.1441 5899.1110 7.0475 -85570.3685 1048.8210 0.0000 0.0000 0.0000 -72627.0324 0.0000 -72627.0324 -72627.0324 0.0000 -3949.2595 -3875.3798 369451.9076 -3949.2595 -3875.3798 LINE MINIMIZER BRACKET: DX 0.000239621 4.76425e-05 DU -3.69214 0.162971 DUDX -30803 -160.825 5946.98 PRESSURE: 413 -4142.09 -134.385 8.5691 -134.385 -4216.52 -19.0965 8.5691 -19.0965 -3473.04 GPRESSURE: 413 -4084.57 -125.317 20.7129 -140.958 -4162.07 2.72499 7.11719 -8.64329 -3374.01 ENERGY: 413 2365.8460 3619.5016 5899.2985 7.0478 -85566.1028 1047.2137 0.0000 0.0000 0.0000 -72627.1952 0.0000 -72627.1952 -72627.1952 0.0000 -3943.8835 -3873.5470 369451.9076 -3943.8835 -3873.5470 LINE MINIMIZER BRACKET: DX 0.000239621 4.76425e-06 DU -3.69214 0.000175739 DUDX -30803 -160.825 449.945 LINE MINIMIZER REDUCING GRADIENT FROM 92369.7 TO 92.3697 PRESSURE: 414 -4123.79 -128.875 14.2583 -128.875 -4192 -15.5959 14.2583 -15.5959 -3455.69 GPRESSURE: 414 -4074.05 -120.37 24.8791 -136.024 -4149.01 8.09441 11.7051 -4.13498 -3369.83 ENERGY: 414 2359.0670 3611.7168 5897.5892 7.0039 -85587.6788 1053.3474 0.0000 0.0000 0.0000 -72658.9545 0.0000 -72658.9545 -72658.9545 0.0000 -3923.8264 -3864.2972 369451.9076 -3923.8264 -3864.2972 PRESSURE: 415 -4112.71 -122.995 20.1137 -122.995 -4174.79 -12.3418 20.1137 -12.3418 -3445.52 GPRESSURE: 415 -4063.33 -115.353 29.0575 -131.058 -4135.8 13.2541 16.3272 0.158108 -3365.84 ENERGY: 415 2360.0232 3606.4471 5896.0015 6.9625 -85609.4462 1060.5897 0.0000 0.0000 0.0000 -72679.4221 0.0000 -72679.4221 -72679.4221 0.0000 -3911.0062 -3854.9887 369451.9076 -3911.0062 -3854.9887 PRESSURE: 416 -4113.06 -110.539 32.2545 -110.539 -4163.07 -6.41609 32.2545 -6.41609 -3446.69 GPRESSURE: 416 -4042.06 -105.503 37.3675 -121.448 -4109.66 23.015 25.6176 8.19408 -3358.42 ENERGY: 416 2385.1328 3603.4748 5893.1949 6.8870 -85654.1357 1078.4942 0.0000 0.0000 0.0000 -72686.9520 0.0000 -72686.9520 -72686.9520 0.0000 -3907.6090 -3836.7125 369451.9076 -3907.6090 -3836.7125 PRESSURE: 417 -4202.61 -82.9586 58.4176 -82.9586 -4228 3.62079 58.4176 3.62079 -3533.7 GPRESSURE: 417 -3998.38 -86.6266 53.8888 -103.561 -4056.31 40.4525 44.4953 22.0549 -3344.35 ENERGY: 417 2528.7390 3627.9960 5889.0699 6.7654 -85747.0803 1128.7575 0.0000 0.0000 0.0000 -72565.7524 0.0000 -72565.7524 -72565.7524 0.0000 -3988.1008 -3799.6812 369451.9076 -3988.1008 -3799.6812 LINE MINIMIZER BRACKET: DX 0.00080868 0.00161736 DU -7.52984 121.2 DUDX -37091.9 18498.4 131746 PRESSURE: 418 -4109.63 -114.716 28.1554 -114.716 -4163.84 -8.296 28.1554 -8.296 -3443.19 GPRESSURE: 418 -4049.13 -108.676 34.6134 -124.53 -4118.53 19.8623 22.5237 5.61517 -3360.88 ENERGY: 418 2373.3462 3603.3414 5894.0734 6.9110 -85639.1954 1072.0246 0.0000 0.0000 0.0000 -72689.4987 0.0000 -72689.4987 -72689.4987 0.0000 -3905.5525 -3842.8468 369451.9076 -3905.5525 -3842.8468 LINE MINIMIZER BRACKET: DX 0.000539721 0.000268958 DU -10.0766 2.54674 DUDX -37091.9 -43.2159 18498.4 LINE MINIMIZER REDUCING GRADIENT FROM 95072.5 TO 95.0725 PRESSURE: 419 -4139.41 -106.718 27.4198 -106.718 -4201.95 5.83512 27.4198 5.83512 -3452.62 GPRESSURE: 419 -4083.7 -90.4083 34.1428 -111.903 -4164.1 22.4466 22.4525 10.5373 -3387.68 ENERGY: 419 2363.3993 3601.8395 5891.2020 6.9109 -85689.5305 1085.4084 0.0000 0.0000 0.0000 -72740.7704 0.0000 -72740.7704 -72740.7704 0.0000 -3931.3257 -3878.4929 369451.9076 -3931.3257 -3878.4929 PRESSURE: 420 -4199.96 -99.71 27.9039 -99.71 -4269.59 19.9007 27.9039 19.9007 -3490 GPRESSURE: 420 -4119.56 -72.8954 33.7632 -100.073 -4209.97 24.5049 22.5365 15.0354 -3414.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2384.3729 3610.8182 5888.7666 6.9244 -85741.1495 1103.5301 0.0000 0.0000 0.0000 -72746.7372 0.0000 -72746.7372 -72746.7372 0.0000 -3986.5190 -3914.8146 369451.9076 -3986.5190 -3914.8146 PRESSURE: 421 -4414.1 -89.2119 32.3955 -89.2119 -4491.63 47.7399 32.3955 47.7399 -3648.25 GPRESSURE: 421 -4194.73 -40.5649 32.8878 -79.2164 -4301.01 26.8404 22.8259 22.5299 -3470.47 ENERGY: 421 2520.8005 3660.5299 5885.2046 6.9928 -85848.3658 1154.9066 0.0000 0.0000 0.0000 -72619.9315 0.0000 -72619.9315 -72619.9315 0.0000 -4184.6637 -3988.7353 369451.9076 -4184.6637 -3988.7353 LINE MINIMIZER BRACKET: DX 0.000777089 0.00155418 DU -5.96681 126.806 DUDX -37055 21655.3 142503 PRESSURE: 422 -4173.95 -102.2 27.5432 -102.2 -4241.13 14.7154 27.5432 14.7154 -3472.9 GPRESSURE: 422 -4106.12 -79.2855 33.8583 -104.371 -4192.94 23.8081 22.4539 13.4257 -3404.76 ENERGY: 422 2373.0121 3606.2786 5889.6147 6.9178 -85721.8787 1096.2765 0.0000 0.0000 0.0000 -72749.7791 0.0000 -72749.7791 -72749.7791 0.0000 -3962.6587 -3901.2688 369451.9076 -3962.6587 -3901.2688 LINE MINIMIZER BRACKET: DX 0.00049025 0.000286839 DU -9.00867 3.04187 DUDX -37055 -117.628 21655.3 PRESSURE: 423 -4176.37 -101.931 27.5763 -101.931 -4243.81 15.2397 27.5763 15.2397 -3474.48 GPRESSURE: 423 -4107.47 -78.6309 33.8541 -103.923 -4194.65 23.8853 22.4645 13.5944 -3405.81 ENERGY: 423 2373.9570 3606.6679 5889.5272 6.9184 -85723.8182 1096.9718 0.0000 0.0000 0.0000 -72749.7759 0.0000 -72749.7759 -72749.7759 0.0000 -3964.8863 -3902.6413 369451.9076 -3964.8863 -3902.6413 LINE MINIMIZER BRACKET: DX 0.00049025 2.86839e-05 DU -9.00867 0.00321656 DUDX -37055 -117.628 2053.93 PRESSURE: 424 -4174.57 -102.129 27.5504 -102.129 -4241.79 14.8506 27.5504 14.8506 -3473.29 GPRESSURE: 424 -4106.47 -79.115 33.8555 -104.254 -4193.35 23.8285 22.4556 13.4694 -3405.01 ENERGY: 424 2373.2499 3606.3769 5889.5922 6.9180 -85722.3657 1096.4538 0.0000 0.0000 0.0000 -72749.7749 0.0000 -72749.7749 -72749.7749 0.0000 -3963.2153 -3901.6103 369451.9076 -3963.2153 -3901.6103 LINE MINIMIZER BRACKET: DX 0.00049025 7.34231e-06 DU -9.00867 0.00417625 DUDX -37055 -117.628 438.231 PRESSURE: 425 -4174 -102.19 27.544 -102.19 -4241.19 14.7295 27.544 14.7295 -3472.94 GPRESSURE: 425 -4106.15 -79.266 33.8582 -104.357 -4192.97 23.8104 22.4542 13.4303 -3404.78 ENERGY: 425 2373.0357 3606.2884 5889.6124 6.9178 -85721.9244 1096.2942 0.0000 0.0000 0.0000 -72749.7758 0.0000 -72749.7758 -72749.7758 0.0000 -3962.7111 -3901.2998 369451.9076 -3962.7111 -3901.2998 LINE MINIMIZER BRACKET: DX 0.00049025 7.34231e-07 DU -9.00867 0.00326395 DUDX -37055 -117.628 -62.0802 PRESSURE: 426 -4173.95 -102.2 27.5432 -102.2 -4241.13 14.7154 27.5432 14.7154 -3472.9 GPRESSURE: 426 -4106.12 -79.2855 33.8583 -104.371 -4192.94 23.8081 22.4539 13.4257 -3404.76 ENERGY: 426 2373.0121 3606.2786 5889.6147 6.9178 -85721.8787 1096.2765 0.0000 0.0000 0.0000 -72749.7791 0.0000 -72749.7791 -72749.7791 0.0000 -3962.6587 -3901.2688 369451.9076 -3962.6587 -3901.2688 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 113133 TO 113.133 PRESSURE: 427 -3660.14 -282.891 -20.4177 -282.891 -3605.16 -47.3739 -20.4177 -47.3739 -3195.5 GPRESSURE: 427 -3751.89 -315.033 -24.7017 -331.633 -3668 -30.4088 -27.3042 -47.0816 -3183.5 ENERGY: 427 3605.6346 3767.2454 5888.4918 6.6392 -85731.7188 1082.7263 0.0000 0.0000 0.0000 -71380.9815 0.0000 -71380.9815 -71380.9815 0.0000 -3486.9332 -3534.4630 369451.9076 -3486.9332 -3534.4630 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 1368.8 DUDX -113133 -113133 781997 PRESSURE: 428 -4072.43 -118.361 23.3059 -118.361 -4134.17 11.6347 23.3059 11.6347 -3422.99 GPRESSURE: 428 -4031.95 -101.862 28.2188 -126.113 -4105.89 22.5086 17.7553 11.4112 -3367.26 ENERGY: 428 2357.1055 3598.8041 5889.2191 6.8659 -85723.2482 1092.1461 0.0000 0.0000 0.0000 -72779.1075 0.0000 -72779.1075 -72779.1075 0.0000 -3876.5303 -3835.0354 369451.9076 -3876.5303 -3835.0354 LINE MINIMIZER BRACKET: DX 0.000517974 0.00357803 DU -29.3285 1398.13 DUDX -113133 -52.1188 781997 LINE MINIMIZER REDUCING GRADIENT FROM 62329.8 TO 62.3298 PRESSURE: 429 -4075.83 -116.028 23.6788 -116.028 -4143.54 2.68595 23.6788 2.68595 -3419.74 GPRESSURE: 429 -4065.07 -104.978 27.1189 -127.706 -4137.48 12.6293 18.5225 2.88175 -3382.21 ENERGY: 429 2348.7595 3600.1045 5888.7344 6.8967 -85740.0557 1085.7348 0.0000 0.0000 0.0000 -72809.8258 0.0000 -72809.8258 -72809.8258 0.0000 -3879.7065 -3861.5854 369451.9076 -3879.7065 -3861.5854 PRESSURE: 430 -4083.12 -113.602 23.9833 -113.602 -4156.03 -6.16109 23.9833 -6.16109 -3419.42 GPRESSURE: 430 -4099.22 -108.283 26.0422 -129.486 -4169.64 2.52415 19.316 -5.93986 -3397.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2352.5168 3605.6739 5888.3340 6.9304 -85756.9182 1079.8019 0.0000 0.0000 0.0000 -72823.6612 0.0000 -72823.6612 -72823.6612 0.0000 -3886.1938 -3888.8450 369451.9076 -3886.1938 -3888.8450 PRESSURE: 431 -4109.1 -108.352 24.5039 -108.352 -4190.13 -23.5324 24.5039 -23.5324 -3427.43 GPRESSURE: 431 -4170.41 -115.377 24.0937 -133.516 -4235.45 -18.4081 21.1263 -24.4762 -3430.06 ENERGY: 431 2396.2095 3629.6806 5887.7847 7.0067 -85790.5974 1069.3535 0.0000 0.0000 0.0000 -72800.5623 0.0000 -72800.5623 -72800.5623 0.0000 -3908.8873 -3945.3078 369451.9076 -3908.8873 -3945.3078 LINE MINIMIZER BRACKET: DX 0.000628732 0.00125746 DU -13.8353 23.0988 DUDX -35390.8 -8485.11 45215.8 PRESSURE: 432 -4086.23 -112.804 24.1066 -112.804 -4160.64 -8.93406 24.1066 -8.93406 -3419.97 GPRESSURE: 432 -4110.23 -109.357 25.7497 -130.075 -4179.94 -0.718015 19.6153 -8.78797 -3402.7 ENERGY: 432 2356.2150 3608.3237 5888.2250 6.9417 -85762.2719 1078.0260 0.0000 0.0000 0.0000 -72824.5405 0.0000 -72824.5405 -72824.5405 0.0000 -3888.9473 -3897.6220 369451.9076 -3888.9473 -3897.6220 LINE MINIMIZER BRACKET: DX 0.000198658 0.00105881 DU -0.879396 23.9782 DUDX -8485.11 8.8844 45215.8 LINE MINIMIZER REDUCING GRADIENT FROM 97043.5 TO 97.0435 PRESSURE: 433 -4069.97 -114.106 25.538 -114.106 -4140.2 3.51748 25.538 3.51748 -3400.89 GPRESSURE: 433 -4107.28 -110.704 25.9188 -128.454 -4172.38 6.61842 21.7698 2.53193 -3400.4 ENERGY: 433 2349.3478 3609.1425 5887.6360 6.9451 -85781.3554 1068.4980 0.0000 0.0000 0.0000 -72859.7861 0.0000 -72859.7861 -72859.7861 0.0000 -3870.3539 -3893.3521 369451.9076 -3870.3539 -3893.3521 PRESSURE: 434 -4056.75 -115.276 27.1891 -115.276 -4122.41 15.9849 27.1891 15.9849 -3384.48 GPRESSURE: 434 -4104.57 -112.08 26.2083 -126.764 -4164.66 13.8565 24.0829 13.6953 -3398.02 ENERGY: 434 2347.0820 3613.5113 5887.1301 6.9504 -85800.4726 1059.7520 0.0000 0.0000 0.0000 -72886.0468 0.0000 -72886.0468 -72886.0468 0.0000 -3854.5444 -3889.0808 369451.9076 -3854.5444 -3889.0808 PRESSURE: 435 -4039.49 -117.284 31.1173 -117.284 -4094.86 40.946 31.1173 40.946 -3359.62 GPRESSURE: 435 -4099.94 -114.875 27.0426 -123.192 -4148.69 28.0307 29.0847 35.5364 -3393.16 ENERGY: 435 2356.1476 3632.9754 5886.3724 6.9670 -85838.8131 1044.5354 0.0000 0.0000 0.0000 -72911.8154 0.0000 -72911.8154 -72911.8154 0.0000 -3831.3253 -3880.5968 369451.9076 -3831.3253 -3880.5968 PRESSURE: 436 -4041.41 -121.2 41.9787 -121.2 -4072.63 90.8856 41.9787 90.8856 -3341.2 GPRESSURE: 436 -4093.6 -121.01 29.9603 -115.766 -4114.31 55.3598 40.7125 77.3995 -3383.34 ENERGY: 436 2428.5463 3714.7696 5885.8631 7.0235 -85915.5663 1022.8229 0.0000 0.0000 0.0000 -72856.5409 0.0000 -72856.5409 -72856.5409 0.0000 -3818.4140 -3863.7526 369451.9076 -3818.4140 -3863.7526 LINE MINIMIZER BRACKET: DX 0.00081982 0.00163964 DU -25.7686 55.2745 DUDX -53100.9 -9599.79 77235.6 PRESSURE: 437 -4037.3 -117.709 32.1578 -117.709 -4090.18 46.4927 32.1578 46.4927 -3355.49 GPRESSURE: 437 -4099.02 -115.521 27.324 -122.39 -4145.01 31.1304 30.3067 40.2986 -3392.03 ENERGY: 437 2360.5959 3639.2302 5886.2506 6.9717 -85847.2874 1041.5639 0.0000 0.0000 0.0000 -72912.6751 0.0000 -72912.6751 -72912.6751 0.0000 -3827.6566 -3878.6883 369451.9076 -3827.6566 -3878.6883 LINE MINIMIZER BRACKET: DX 0.000181711 0.00145793 DU -0.859682 56.1342 DUDX -9599.79 11.4588 77235.6 LINE MINIMIZER REDUCING GRADIENT FROM 122446 TO 122.446 PRESSURE: 438 -4073.73 -120.162 23.0864 -120.162 -4124.17 34.3056 23.0864 34.3056 -3365.45 GPRESSURE: 438 -4143.42 -117.097 19.5295 -121.568 -4188.68 18.6905 23.3117 32.0727 -3415.76 ENERGY: 438 2343.9996 3649.4395 5885.4024 6.9755 -85881.4042 1028.0793 0.0000 0.0000 0.0000 -72967.5080 0.0000 -72967.5080 -72967.5080 0.0000 -3854.4475 -3915.9531 369451.9076 -3854.4475 -3915.9531 PRESSURE: 439 -4133.65 -125.539 15.1976 -125.539 -4176.42 20.5078 15.1976 20.5078 -3390.98 GPRESSURE: 439 -4192.84 -120.802 11.7524 -122.218 -4232.42 4.65253 16.3997 21.944 -3439.73 ENERGY: 439 2376.4639 3678.6106 5884.9210 6.9839 -85915.4517 1019.2924 0.0000 0.0000 0.0000 -72949.1800 0.0000 -72949.1800 -72949.1800 0.0000 -3900.3483 -3954.9984 369451.9076 -3900.3483 -3954.9984 LINE MINIMIZER BRACKET: DX 0.000742298 0.000742298 DU -54.8329 18.3279 DUDX -122446 -24801.6 74189 PRESSURE: 440 -4086.55 -121.205 20.996 -121.205 -4135.57 31.0045 20.996 31.0045 -3370.41 GPRESSURE: 440 -4155.35 -117.801 17.5705 -121.575 -4199.68 15.3239 21.5652 29.7109 -3421.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2347.4626 3654.9961 5885.2480 6.9772 -85889.9667 1025.4338 0.0000 0.0000 0.0000 -72969.8492 0.0000 -72969.8492 -72969.8492 0.0000 -3864.1779 -3925.5950 369451.9076 -3864.1779 -3925.5950 LINE MINIMIZER BRACKET: DX 0.00018599 0.000556308 DU -2.34121 20.6691 DUDX -24801.6 -137.223 74189 PRESSURE: 441 -4090.68 -121.563 20.372 -121.563 -4139.19 30.0195 20.372 30.0195 -3372.08 GPRESSURE: 441 -4158.99 -118.049 16.9726 -121.605 -4202.94 14.3189 21.0331 29.0044 -3423.55 ENERGY: 441 2349.1006 3656.8876 5885.2062 6.9777 -85892.5209 1024.6999 0.0000 0.0000 0.0000 -72969.6489 0.0000 -72969.6489 -72969.6489 0.0000 -3867.3153 -3928.4948 369451.9076 -3867.3153 -3928.4948 LINE MINIMIZER BRACKET: DX 0.00018599 5.56308e-05 DU -2.34121 0.200295 DUDX -24801.6 -137.223 7257.15 PRESSURE: 442 -4086.96 -121.246 20.9368 -121.246 -4135.94 30.9054 20.9368 30.9054 -3370.58 GPRESSURE: 442 -4155.72 -117.831 17.5142 -121.582 -4200.02 15.223 21.5153 29.6399 -3421.95 ENERGY: 442 2347.6138 3655.1805 5885.2437 6.9772 -85890.2304 1025.3592 0.0000 0.0000 0.0000 -72969.8560 0.0000 -72969.8560 -72969.8560 0.0000 -3864.4954 -3925.8927 369451.9076 -3864.4954 -3925.8927 LINE MINIMIZER BRACKET: DX 5.56308e-06 5.00677e-05 DU -0.00680015 0.207095 DUDX -137.223 601.842 7257.15 PRESSURE: 443 -4086.89 -121.239 20.9463 -121.239 -4135.88 30.9215 20.9463 30.9215 -3370.55 GPRESSURE: 443 -4155.66 -117.826 17.523 -121.581 -4199.96 15.2396 21.5232 29.6514 -3421.92 ENERGY: 443 2347.5887 3655.1500 5885.2444 6.9772 -85890.1874 1025.3715 0.0000 0.0000 0.0000 -72969.8556 0.0000 -72969.8556 -72969.8556 0.0000 -3864.4435 -3925.8442 369451.9076 -3864.4435 -3925.8442 LINE MINIMIZER BRACKET: DX 9.17681e-07 5.00677e-05 DU -0.000385035 0.207095 DUDX 479.925 601.842 7257.15 PRESSURE: 444 -4086.96 -121.246 20.9368 -121.246 -4135.94 30.9054 20.9368 30.9054 -3370.58 GPRESSURE: 444 -4155.72 -117.831 17.5142 -121.582 -4200.02 15.223 21.5153 29.6399 -3421.95 ENERGY: 444 2347.6138 3655.1805 5885.2437 6.9772 -85890.2304 1025.3592 0.0000 0.0000 0.0000 -72969.8560 0.0000 -72969.8560 -72969.8560 0.0000 -3864.4954 -3925.8927 369451.9076 -3864.4954 -3925.8927 LINE MINIMIZER REDUCING GRADIENT FROM 75509.7 TO 75.5097 PRESSURE: 445 -4071.99 -122.486 24.2689 -122.486 -4130.53 26.2711 24.2689 26.2711 -3376.09 GPRESSURE: 445 -4145.7 -119.444 21.7678 -123.847 -4199.68 12.4389 25.6066 27.4481 -3429.29 ENERGY: 445 2338.7186 3644.5448 5884.5513 6.9318 -85891.7552 1019.6795 0.0000 0.0000 0.0000 -72997.3291 0.0000 -72997.3291 -72997.3291 0.0000 -3859.5344 -3924.8888 369451.9076 -3859.5344 -3924.8888 PRESSURE: 446 -4060.4 -124.086 27.4207 -124.086 -4128.03 21.2499 27.4207 21.2499 -3384.88 GPRESSURE: 446 -4136.07 -121.341 25.8302 -126.381 -4199.62 9.15935 29.501 24.7599 -3437.31 ENERGY: 446 2337.8980 3636.6365 5883.9057 6.8894 -85893.4026 1014.7165 0.0000 0.0000 0.0000 -73013.3564 0.0000 -73013.3564 -73013.3564 0.0000 -3857.7708 -3924.3308 369451.9076 -3857.7708 -3924.3308 PRESSURE: 447 -4047.13 -128.369 33.1569 -128.369 -4131.51 9.9738 33.1569 9.9738 -3411.87 GPRESSURE: 447 -4117.77 -125.981 33.3676 -132.253 -4200.04 1.01489 36.6783 17.7869 -3454.88 ENERGY: 447 2360.5304 3628.9725 5882.7545 6.8134 -85896.7253 1006.9196 0.0000 0.0000 0.0000 -73010.7349 0.0000 -73010.7349 -73010.7349 0.0000 -3863.5037 -3924.2300 369451.9076 -3863.5037 -3924.2300 LINE MINIMIZER BRACKET: DX 0.000441215 0.00088243 DU -16.0273 2.62148 DUDX -49387.4 -23268.6 28980.9 PRESSURE: 448 -4052.83 -125.815 30.0637 -125.815 -4128.18 16.4964 30.0637 16.4964 -3395.32 GPRESSURE: 448 -4127.75 -123.269 29.2714 -128.862 -4199.71 5.85647 32.7911 21.9768 -3444.86 ENERGY: 448 2343.9350 3631.8993 5883.3722 6.8542 -85894.8603 1010.9106 0.0000 0.0000 0.0000 -73017.8888 0.0000 -73017.8888 -73017.8888 0.0000 -3858.7758 -3924.1063 369451.9076 -3858.7758 -3924.1063 LINE MINIMIZER BRACKET: DX 0.000391262 0.000491168 DU -4.53234 7.15382 DUDX -23268.6 -104.813 28980.9 PRESSURE: 449 -4052.07 -126.043 30.3877 -126.043 -4128.37 15.8718 30.3877 15.8718 -3396.79 GPRESSURE: 449 -4126.73 -123.517 29.6963 -129.178 -4199.75 5.40687 33.1949 21.5929 -3445.82 ENERGY: 449 2345.1426 3631.4555 5883.3078 6.8500 -85895.0463 1010.4722 0.0000 0.0000 0.0000 -73017.8182 0.0000 -73017.8182 -73017.8182 0.0000 -3859.0762 -3924.1001 369451.9076 -3859.0762 -3924.1001 LINE MINIMIZER BRACKET: DX 0.000391262 4.91168e-05 DU -4.53234 0.0706143 DUDX -23268.6 -104.813 2803.3 PRESSURE: 450 -4052.75 -125.838 30.0996 -125.838 -4128.19 16.4381 30.0996 16.4381 -3395.47 GPRESSURE: 450 -4127.64 -123.295 29.3172 -128.893 -4199.71 5.81576 32.8351 21.9424 -3444.96 TIMING: 450 CPU: 64.5016, 0.136355/step Wall: 64.5016, 0.136355/step, 0.134461 hours remaining, 2575.855469 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: 450 2344.0513 3631.8534 5883.3658 6.8538 -85894.8785 1010.8664 0.0000 0.0000 0.0000 -73017.8878 0.0000 -73017.8878 -73017.8878 0.0000 -3858.8038 -3924.1052 369451.9076 -3858.8038 -3924.1052 LINE MINIMIZER BRACKET: DX 0.000391262 4.91168e-06 DU -4.53234 0.000930492 DUDX -23268.6 -104.813 185.958 PRESSURE: 451 -4052.82 -125.819 30.0709 -125.819 -4128.18 16.4861 30.0709 16.4861 -3395.34 GPRESSURE: 451 -4127.73 -123.273 29.2804 -128.867 -4199.71 5.84936 32.7998 21.9707 -3444.88 ENERGY: 451 2343.9557 3631.8911 5883.3711 6.8542 -85894.8628 1010.9027 0.0000 0.0000 0.0000 -73017.8880 0.0000 -73017.8880 -73017.8880 0.0000 -3858.7800 -3924.1054 369451.9076 -3858.7800 -3924.1054 LINE MINIMIZER BRACKET: DX 0.000391262 8.74758e-07 DU -4.53234 0.000765701 DUDX -23268.6 -104.813 -53.021 PRESSURE: 452 -4052.83 -125.815 30.0637 -125.815 -4128.18 16.4964 30.0637 16.4964 -3395.32 GPRESSURE: 452 -4127.75 -123.269 29.2714 -128.862 -4199.71 5.85647 32.7911 21.9768 -3444.86 ENERGY: 452 2343.9350 3631.8993 5883.3722 6.8542 -85894.8603 1010.9106 0.0000 0.0000 0.0000 -73017.8888 0.0000 -73017.8888 -73017.8888 0.0000 -3858.7758 -3924.1063 369451.9076 -3858.7758 -3924.1063 LINE MINIMIZER REDUCING GRADIENT FROM 99283.7 TO 99.2837 PRESSURE: 453 -4106.79 -127.559 27.6839 -127.559 -4173.37 24.3773 27.6839 24.3773 -3412.45 GPRESSURE: 453 -4160.88 -124.994 26.3673 -130.671 -4225.59 11.9553 30.3527 28.6111 -3446.71 ENERGY: 453 2342.3172 3618.8641 5882.6046 6.8274 -85902.5583 1006.1743 0.0000 0.0000 0.0000 -73045.7708 0.0000 -73045.7708 -73045.7708 0.0000 -3897.5398 -3944.3924 369451.9076 -3897.5398 -3944.3924 PRESSURE: 454 -4164.5 -129.365 25.4772 -129.365 -4221.8 31.7287 25.4772 31.7287 -3433.32 GPRESSURE: 454 -4194.5 -126.681 23.6675 -132.429 -4251.85 17.5201 28.1274 34.6821 -3449.55 ENERGY: 454 2348.9878 3608.5858 5881.8872 6.8038 -85910.4341 1002.1937 0.0000 0.0000 0.0000 -73061.9758 0.0000 -73061.9758 -73061.9758 0.0000 -3939.8710 -3965.3032 369451.9076 -3939.8710 -3965.3032 PRESSURE: 455 -4290.86 -132.942 21.5215 -132.942 -4327.55 44.4726 21.5215 44.4726 -3485.78 GPRESSURE: 455 -4262.95 -129.738 18.8334 -135.593 -4304.76 26.6408 24.2467 44.75 -3457.76 ENERGY: 455 2387.4271 3596.2621 5880.6022 6.7668 -85926.2015 996.4716 0.0000 0.0000 0.0000 -73058.6718 0.0000 -73058.6718 -73058.6718 0.0000 -4034.7318 -4008.4901 369451.9076 -4034.7318 -4008.4901 LINE MINIMIZER BRACKET: DX 0.000340758 0.000681516 DU -16.2051 3.30402 DUDX -64711.1 -30020 39747.6 PRESSURE: 456 -4217.12 -130.839 23.7177 -130.839 -4265.83 37.501 23.7177 37.501 -3454.16 GPRESSURE: 456 -4223.79 -127.981 21.5145 -133.775 -4274.53 21.74 26.3818 39.3232 -3452.7 ENERGY: 456 2361.4146 3601.9383 5881.3096 6.7863 -85917.2227 999.3664 0.0000 0.0000 0.0000 -73066.4076 0.0000 -73066.4076 -73066.4076 0.0000 -3979.0408 -3983.6716 369451.9076 -3979.0408 -3983.6716 LINE MINIMIZER BRACKET: DX 0.000293379 0.000388137 DU -4.4318 7.73582 DUDX -30020 -52.054 39747.6 LINE MINIMIZER REDUCING GRADIENT FROM 87296.5 TO 87.2965 PRESSURE: 457 -4245.58 -130.587 18.556 -130.587 -4295.57 35.1108 18.556 35.1108 -3481.46 GPRESSURE: 457 -4222.2 -127.133 15.5974 -132.996 -4271.65 18.8231 20.759 35.5543 -3456.42 ENERGY: 457 2363.0960 3588.0742 5880.5527 6.7652 -85927.4197 995.5325 0.0000 0.0000 0.0000 -73093.3993 0.0000 -73093.3993 -73093.3993 0.0000 -4007.5360 -3983.4198 369451.9076 -4007.5360 -3983.4198 PRESSURE: 458 -4277.09 -130.3 13.5096 -130.3 -4328.16 32.6316 13.5096 32.6316 -3511.43 GPRESSURE: 458 -4220.67 -126.264 9.75657 -132.188 -4268.63 15.7853 15.2115 31.6005 -3460.27 ENERGY: 458 2369.4262 3576.6217 5879.8609 6.7453 -85937.6936 992.2718 0.0000 0.0000 0.0000 -73112.7678 0.0000 -73112.7678 -73112.7678 0.0000 -4038.8928 -3983.1908 369451.9076 -4038.8928 -3983.1908 PRESSURE: 459 -4349.03 -129.683 3.8423 -129.683 -4402.03 27.4654 3.8423 27.4654 -3579.17 GPRESSURE: 459 -4217.54 -124.506 -1.64284 -130.535 -4262.41 9.41718 4.38594 23.205 -3468.14 ENERGY: 459 2396.1413 3560.9074 5878.6709 6.7094 -85958.3464 987.4588 0.0000 0.0000 0.0000 -73128.4587 0.0000 -73128.4587 -73128.4587 0.0000 -4110.0772 -3982.6959 369451.9076 -4110.0772 -3982.6959 PRESSURE: 460 -4530.01 -128.457 -13.9583 -128.457 -4584.54 15.7974 -13.9583 15.7974 -3746.47 GPRESSURE: 460 -4212.09 -120.956 -23.5521 -127.189 -4249.14 -4.94063 -16.405 4.09722 -3485.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2506.7079 3557.9341 5877.0502 6.6523 -86000.6159 984.6063 0.0000 0.0000 0.0000 -73067.6651 0.0000 -73067.6651 -73067.6651 0.0000 -4287.0062 -3982.1488 369451.9076 -4287.0062 -3982.1488 LINE MINIMIZER BRACKET: DX 0.000706312 0.00141262 DU -15.6909 60.7935 DUDX -44051 -648.919 86905.9 PRESSURE: 461 -4364.91 -129.577 2.00996 -129.577 -4418.19 26.3736 2.00996 26.3736 -3594.01 GPRESSURE: 461 -4216.95 -124.171 -3.84257 -130.224 -4261.12 8.073 2.29753 21.4248 -3469.79 ENERGY: 461 2403.7495 3558.9091 5878.4636 6.7028 -85962.5231 986.7682 0.0000 0.0000 0.0000 -73127.9299 0.0000 -73127.9299 -73127.9299 0.0000 -4125.7021 -3982.6212 369451.9076 -4125.7021 -3982.6212 LINE MINIMIZER BRACKET: DX 0.000706312 0.000141262 DU -15.6909 0.528785 DUDX -44051 -648.919 8056.44 PRESSURE: 462 -4350.62 -129.669 3.66037 -129.669 -4403.65 27.3537 3.66037 27.3537 -3580.63 GPRESSURE: 462 -4217.5 -124.469 -1.86056 -130.5 -4262.3 9.28061 4.17869 23.0252 -3468.3 ENERGY: 462 2396.8680 3560.6905 5878.6497 6.7087 -85958.7749 987.3857 0.0000 0.0000 0.0000 -73128.4724 0.0000 -73128.4724 -73128.4724 0.0000 -4111.6309 -3982.6996 369451.9076 -4111.6309 -3982.6996 LINE MINIMIZER BRACKET: DX 1.41262e-05 0.000127136 DU -0.0136918 0.542477 DUDX -648.919 221.192 8056.44 PRESSURE: 463 -4350.46 -129.671 3.67756 -129.671 -4403.49 27.3659 3.67756 27.3659 -3580.48 GPRESSURE: 463 -4217.5 -124.473 -1.83973 -130.504 -4262.32 9.29544 4.19824 23.0444 -3468.28 ENERGY: 463 2396.7950 3560.7120 5878.6518 6.7088 -85958.7333 987.3930 0.0000 0.0000 0.0000 -73128.4728 0.0000 -73128.4728 -73128.4728 0.0000 -4111.4765 -3982.7005 369451.9076 -4111.4765 -3982.7005 LINE MINIMIZER BRACKET: DX 1.27136e-05 1.41262e-06 DU -0.0141111 0.000419348 DUDX -648.919 134.168 221.192 PRESSURE: 464 -4350.32 -129.676 3.69419 -129.676 -4403.34 27.3746 3.69419 27.3746 -3580.36 GPRESSURE: 464 -4217.51 -124.481 -1.82014 -130.511 -4262.33 9.30659 4.21695 23.0593 -3468.27 ENERGY: 464 2396.7293 3560.7314 5878.6537 6.7088 -85958.6983 987.3995 0.0000 0.0000 0.0000 -73128.4756 0.0000 -73128.4756 -73128.4756 0.0000 -4111.3404 -3982.7038 369451.9076 -4111.3404 -3982.7038 LINE MINIMIZER BRACKET: DX 1.14423e-05 1.27136e-06 DU -0.0169038 0.00279268 DUDX -648.919 55.8864 134.168 LINE MINIMIZER REDUCING GRADIENT FROM 77780.4 TO 77.7804 PRESSURE: 465 -4355.7 -125.038 1.51772 -125.038 -4417.77 14.3113 1.51772 14.3113 -3599.96 GPRESSURE: 465 -4248.65 -120.049 0.23097 -127.627 -4295.16 9.78942 7.04001 21.5082 -3493.53 ENERGY: 465 2383.2801 3548.5978 5877.4345 6.7362 -85964.8482 984.7956 0.0000 0.0000 0.0000 -73164.0041 0.0000 -73164.0041 -73164.0041 0.0000 -4124.4765 -4012.4459 369451.9076 -4124.4765 -4012.4459 PRESSURE: 466 -4371.91 -120.792 -0.504976 -120.792 -4443.21 0.421061 -0.504976 0.421061 -3629.85 GPRESSURE: 466 -4281.12 -115.877 2.44105 -124.92 -4329.3 9.31803 10.0303 18.9063 -3520.35 ENERGY: 466 2395.8410 3545.4491 5876.4185 6.7699 -85971.1627 984.0850 0.0000 0.0000 0.0000 -73162.5992 0.0000 -73162.5992 -73162.5992 0.0000 -4148.3254 -4043.5915 369451.9076 -4148.3254 -4043.5915 LINE MINIMIZER BRACKET: DX 0.000693828 0.000693828 DU -35.5285 1.40484 DUDX -77780.4 -24568.6 28560.4 PRESSURE: 467 -4361.84 -122.984 0.537338 -122.984 -4428.17 7.99864 0.537338 7.99864 -3612.51 GPRESSURE: 467 -4263.48 -118.043 1.20372 -126.308 -4310.79 9.68885 8.37566 20.4392 -3505.74 ENERGY: 467 2385.8521 3546.0274 5876.9399 6.7510 -85967.7546 984.2327 0.0000 0.0000 0.0000 -73167.9516 0.0000 -73167.9516 -73167.9516 0.0000 -4134.1719 -4026.6687 369451.9076 -4134.1719 -4026.6687 LINE MINIMIZER BRACKET: DX 0.000320501 0.000373327 DU -3.94757 5.3524 DUDX -24568.6 -18.8227 28560.4 LINE MINIMIZER REDUCING GRADIENT FROM 70348.1 TO 70.3481 PRESSURE: 468 -4325.58 -124.534 -5.561 -124.534 -4377.92 7.40362 -5.561 7.40362 -3575.6 GPRESSURE: 468 -4254.86 -122.007 -4.12247 -129.526 -4291.57 12.989 3.82697 22.3181 -3490.93 ENERGY: 468 2374.5215 3542.1579 5876.2671 6.7569 -85969.1891 981.6268 0.0000 0.0000 0.0000 -73187.8587 0.0000 -73187.8587 -73187.8587 0.0000 -4093.0304 -4012.4541 369451.9076 -4093.0304 -4012.4541 PRESSURE: 469 -4291.77 -126.238 -11.5784 -126.238 -4330.21 6.69053 -11.5784 6.69053 -3540.97 GPRESSURE: 469 -4246.63 -125.985 -9.39404 -132.723 -4272.72 16.056 -0.659291 23.9649 -3476.6 ENERGY: 469 2368.7858 3540.2635 5875.6384 6.7660 -85970.7626 979.4107 0.0000 0.0000 0.0000 -73199.8982 0.0000 -73199.8982 -73199.8982 0.0000 -4054.3157 -3998.6498 369451.9076 -4054.3157 -3998.6498 PRESSURE: 470 -4231.53 -130.381 -23.2394 -130.381 -4241.78 4.94896 -23.2394 4.94896 -3478.04 GPRESSURE: 470 -4231.34 -134.277 -19.6311 -139.361 -4235.51 21.5295 -9.33201 26.5942 -3448.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2373.9650 3542.4397 5874.5159 6.7934 -85973.9635 976.1383 0.0000 0.0000 0.0000 -73200.1112 0.0000 -73200.1112 -73200.1112 0.0000 -3983.7841 -3971.9040 369451.9076 -3983.7841 -3971.9040 PRESSURE: 471 -4140.39 -141.471 -45.0518 -141.471 -4093.8 0.513234 -45.0518 0.513234 -3378.72 GPRESSURE: 471 -4205.24 -152.116 -38.9221 -153.57 -4164.17 30.08 -25.3792 29.4655 -3398.38 ENERGY: 471 2450.0654 3570.8708 5872.8218 6.8849 -85981.2219 974.1853 0.0000 0.0000 0.0000 -73106.3938 0.0000 -73106.3938 -73106.3938 0.0000 -3870.9703 -3922.5961 369451.9076 -3870.9703 -3922.5961 LINE MINIMIZER BRACKET: DX 0.000680076 0.00136015 DU -0.213004 93.7175 DUDX -23615.7 22825.1 114862 PRESSURE: 472 -4260.03 -128.237 -17.5194 -128.237 -4284.23 5.88374 -17.5194 5.88374 -3508.04 GPRESSURE: 472 -4238.71 -130.153 -14.6027 -136.065 -4253.77 18.962 -5.07711 25.4322 -3462.41 ENERGY: 472 2368.6468 3540.3692 5875.0469 6.7784 -85972.3855 977.5598 0.0000 0.0000 0.0000 -73203.9845 0.0000 -73203.9845 -73203.9845 0.0000 -4017.4333 -3984.9616 369451.9076 -4017.4333 -3984.9616 LINE MINIMIZER BRACKET: DX 0.000344641 0.000335435 DU -4.0863 3.87329 DUDX -23615.7 -45.1077 22825.1 LINE MINIMIZER REDUCING GRADIENT FROM 67454.4 TO 67.4544 PRESSURE: 473 -4272.54 -119.709 -12.4604 -119.709 -4299.87 4.7934 -12.4604 4.7934 -3492.04 GPRESSURE: 473 -4263.67 -127.278 -9.29578 -128.385 -4288.97 13.2976 0.74544 15.8617 -3470.1 ENERGY: 473 2365.1617 3549.9026 5873.8257 6.8236 -86003.8030 973.0964 0.0000 0.0000 0.0000 -73234.9930 0.0000 -73234.9930 -73234.9930 0.0000 -4021.4853 -4007.5783 369451.9076 -4021.4853 -4007.5783 PRESSURE: 474 -4293.75 -111.993 -7.19615 -111.993 -4324.14 3.14578 -7.19615 3.14578 -3484.04 GPRESSURE: 474 -4289.88 -125.108 -4.05153 -121.222 -4325.41 7.0762 6.57512 5.69973 -3478.84 ENERGY: 474 2379.2559 3566.2183 5872.7512 6.8784 -86035.5676 970.0472 0.0000 0.0000 0.0000 -73240.4167 0.0000 -73240.4167 -73240.4167 0.0000 -4033.9783 -4031.3763 369451.9076 -4033.9783 -4031.3763 PRESSURE: 475 -4362.09 -99.0962 3.90303 -99.0962 -4397.51 -1.69047 3.90303 -1.69047 -3492 GPRESSURE: 475 -4345.85 -123.099 6.28616 -108.707 -4401.1 -6.85859 18.3439 -16.1456 -3499.38 ENERGY: 475 2459.9259 3619.2969 5871.0547 7.0169 -86099.7244 968.1542 0.0000 0.0000 0.0000 -73174.2759 0.0000 -73174.2759 -73174.2759 0.0000 -4083.8649 -4082.1131 369451.9076 -4083.8649 -4082.1131 LINE MINIMIZER BRACKET: DX 0.000651615 0.00130323 DU -5.42368 66.1408 DUDX -27974.8 11408.3 90035.6 PRESSURE: 476 -4286.71 -114.127 -8.7363 -114.127 -4316.25 3.66484 -8.7363 3.66484 -3485.49 GPRESSURE: 476 -4282.15 -125.648 -5.56143 -123.222 -4314.75 8.9164 4.89061 8.6812 -3476.16 ENERGY: 476 2373.3801 3560.8026 5873.0465 6.8615 -86026.3328 970.7841 0.0000 0.0000 0.0000 -73241.4579 0.0000 -73241.4579 -73241.4579 0.0000 -4029.4820 -4024.3572 369451.9076 -4029.4820 -4024.3572 LINE MINIMIZER BRACKET: DX 0.000463243 0.000188372 DU -6.46491 1.04123 DUDX -27974.8 31.2441 11408.3 LINE MINIMIZER REDUCING GRADIENT FROM 77137.4 TO 77.1374 PRESSURE: 477 -4280.47 -114.871 -8.01908 -114.871 -4292.6 14.3751 -8.01908 14.3751 -3472.78 GPRESSURE: 477 -4276.76 -126.935 -2.40467 -119.108 -4292.77 18.5596 7.23351 14.8408 -3469.06 ENERGY: 477 2368.7805 3574.1249 5871.6964 6.8628 -86063.5491 967.1220 0.0000 0.0000 0.0000 -73274.9625 0.0000 -73274.9625 -73274.9625 0.0000 -4015.2808 -4012.8618 369451.9076 -4015.2808 -4012.8618 PRESSURE: 478 -4283.3 -116.206 -7.01744 -116.206 -4277.21 24.632 -7.01744 24.632 -3468.7 GPRESSURE: 478 -4271.87 -128.793 0.891289 -115.439 -4270.93 27.71 9.70675 20.4038 -3462.43 ENERGY: 478 2378.8812 3594.3351 5870.4999 6.8679 -86100.9534 964.9529 0.0000 0.0000 0.0000 -73285.4163 0.0000 -73285.4163 -73285.4163 0.0000 -4009.7389 -4001.7421 369451.9076 -4009.7389 -4001.7421 PRESSURE: 479 -4316.85 -120.52 -4.53932 -120.52 -4272.12 43.6744 -4.53932 43.6744 -3487.49 GPRESSURE: 479 -4264.24 -134.147 7.6164 -109.311 -4228.62 44.6515 14.8192 29.8482 -3451.55 ENERGY: 479 2443.3668 3655.4477 5868.5869 6.8900 -86177.1344 965.1017 0.0000 0.0000 0.0000 -73237.7413 0.0000 -73237.7413 -73237.7413 0.0000 -4025.4845 -3981.4721 369451.9076 -4025.4845 -3981.4721 LINE MINIMIZER BRACKET: DX 0.000581529 0.00116306 DU -10.4538 47.675 DUDX -37832.5 1551.59 80687.4 PRESSURE: 480 -4282.62 -116.043 -7.10211 -116.043 -4278.39 23.6311 -7.10211 23.6311 -3468.72 GPRESSURE: 480 -4272.34 -128.578 0.582805 -115.784 -4273.11 26.8206 9.48068 19.8769 -3463.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2377.2088 3592.0036 5870.6125 6.8672 -86097.2082 965.1026 0.0000 0.0000 0.0000 -73285.4134 0.0000 -73285.4134 -73285.4134 0.0000 -4009.9073 -4002.8406 369451.9076 -4009.9073 -4002.8406 LINE MINIMIZER BRACKET: DX 5.81529e-05 0.00116306 DU -0.00291914 47.675 DUDX -2391.2 1551.59 80687.4 LINE MINIMIZER REDUCING GRADIENT FROM 54621.1 TO 54.6211 PRESSURE: 481 -4253.68 -116.185 -12.8076 -116.185 -4252.69 15.8672 -12.8076 15.8672 -3446.16 GPRESSURE: 481 -4283.66 -123.45 -3.90799 -109.742 -4291.14 27.2169 2.98092 19.7947 -3471.14 ENERGY: 481 2357.1638 3597.5547 5869.3444 6.8299 -86106.3488 963.5246 0.0000 0.0000 0.0000 -73311.9315 0.0000 -73311.9315 -73311.9315 0.0000 -3984.1759 -4015.3138 369451.9076 -3984.1759 -4015.3138 PRESSURE: 482 -4231.64 -116.627 -18.3223 -116.627 -4233.67 7.98936 -18.3223 7.98936 -3430.42 GPRESSURE: 482 -4295.66 -118.508 -8.03785 -103.799 -4309.61 27.4525 -3.22157 19.5082 -3480.3 ENERGY: 482 2350.8553 3608.4592 5868.2143 6.7971 -86115.8901 962.9980 0.0000 0.0000 0.0000 -73318.5661 0.0000 -73318.5661 -73318.5661 0.0000 -3965.2431 -4028.5207 369451.9076 -3965.2431 -4028.5207 PRESSURE: 483 -4208.12 -118.521 -28.8914 -118.521 -4215.57 -7.92934 -28.8914 -7.92934 -3418.55 GPRESSURE: 483 -4321.5 -109.276 -15.3224 -92.3312 -4347.75 27.597 -14.8383 18.488 -3501.07 ENERGY: 483 2379.1471 3646.3920 5866.3689 6.7453 -86135.8452 965.0971 0.0000 0.0000 0.0000 -73272.0949 0.0000 -73272.0949 -73272.0949 0.0000 -3947.4133 -4056.7712 369451.9076 -3947.4133 -4056.7712 LINE MINIMIZER BRACKET: DX 0.00066947 0.00133894 DU -6.63469 46.4713 DUDX -24743.1 5036.51 64352.5 PRESSURE: 484 -4234.86 -116.547 -17.4237 -116.547 -4236.41 9.32638 -17.4237 9.32638 -3432.61 GPRESSURE: 484 -4293.58 -119.344 -7.38581 -104.807 -4306.47 27.4275 -2.21407 19.5734 -3478.7 ENERGY: 484 2350.9594 3606.2463 5868.3950 6.8023 -86114.2572 963.0131 0.0000 0.0000 0.0000 -73318.8410 0.0000 -73318.8410 -73318.8410 0.0000 -3967.9597 -4026.2479 369451.9076 -3967.9597 -4026.2479 LINE MINIMIZER BRACKET: DX 0.000556678 0.000112793 DU -6.90957 0.274886 DUDX -24743.1 25.6872 5036.51 LINE MINIMIZER REDUCING GRADIENT FROM 47393.8 TO 47.3938 PRESSURE: 485 -4238.04 -112.247 -13.519 -112.247 -4233.39 13.9765 -13.519 13.9765 -3432.45 GPRESSURE: 485 -4307.71 -119.925 -8.49237 -101.466 -4315.02 29.3148 -3.10125 20.7177 -3491.76 ENERGY: 485 2342.0254 3601.6420 5867.1172 6.7432 -86122.3001 960.8085 0.0000 0.0000 0.0000 -73343.9637 0.0000 -73343.9637 -73343.9637 0.0000 -3967.9606 -4038.1668 369451.9076 -3967.9606 -4038.1668 PRESSURE: 486 -4246.33 -108.148 -9.39185 -108.148 -4235.61 18.7151 -9.39185 18.7151 -3436.91 GPRESSURE: 486 -4321.99 -120.63 -9.46271 -98.266 -4324.09 31.1691 -3.86413 21.9195 -3505.02 ENERGY: 486 2340.2785 3600.5666 5865.9350 6.6938 -86130.6678 959.3969 0.0000 0.0000 0.0000 -73357.7970 0.0000 -73357.7970 -73357.7970 0.0000 -3972.9484 -4050.3659 369451.9076 -3972.9484 -4050.3659 PRESSURE: 487 -4278.29 -100.506 -0.215317 -100.506 -4254.72 28.3304 -0.215317 28.3304 -3459.8 GPRESSURE: 487 -4350.97 -122.351 -10.7235 -92.2257 -4342.7 34.6154 -4.78095 24.3106 -3532.25 ENERGY: 487 2358.4582 3608.9738 5863.8590 6.6235 -86148.1113 958.9653 0.0000 0.0000 0.0000 -73351.2316 0.0000 -73351.2316 -73351.2316 0.0000 -3997.6038 -4075.3050 369451.9076 -3997.6038 -4075.3050 LINE MINIMIZER BRACKET: DX 0.00064915 0.0012983 DU -13.8332 6.56537 DUDX -29961.5 -12500.3 22556.8 PRESSURE: 488 -4255.35 -105.333 -6.24892 -105.333 -4240.07 22.1028 -6.24892 22.1028 -3442.87 GPRESSURE: 488 -4332.23 -121.189 -9.99844 -96.0507 -4330.54 32.427 -4.26718 22.7605 -3514.56 ENERGY: 488 2343.4283 3601.9483 5865.1519 6.6644 -86136.7209 958.8768 0.0000 0.0000 0.0000 -73360.6512 0.0000 -73360.6512 -73360.6512 0.0000 -3979.4309 -4059.1104 369451.9076 -3979.4309 -4059.1104 LINE MINIMIZER BRACKET: DX 0.000462179 0.00083612 DU -2.85428 9.41965 DUDX -12500.3 -44.4207 22556.8 LINE MINIMIZER REDUCING GRADIENT FROM 62261.3 TO 62.2613 PRESSURE: 489 -4334.17 -97.2759 0.469025 -97.2759 -4333.33 30.2068 0.469025 30.2068 -3499.04 GPRESSURE: 489 -4359.18 -116.557 -9.26759 -88.8596 -4370.76 34.1 -1.88146 23.9238 -3522.47 ENERGY: 489 2351.1482 3599.2832 5863.9525 6.6573 -86164.7008 959.0123 0.0000 0.0000 0.0000 -73384.6472 0.0000 -73384.6472 -73384.6472 0.0000 -4055.5128 -4084.1383 369451.9076 -4055.5128 -4084.1383 PRESSURE: 490 -4419.8 -89.6826 7.30383 -89.6826 -4433.85 38.0715 7.30383 38.0715 -3561.29 GPRESSURE: 490 -4387.04 -112.398 -8.44762 -82.1557 -4412.58 35.2409 0.621443 24.5705 -3530.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2373.6400 3600.5998 5862.8626 6.6549 -86193.0440 960.1758 0.0000 0.0000 0.0000 -73389.1109 0.0000 -73389.1109 -73389.1109 0.0000 -4138.3164 -4110.1959 369451.9076 -4138.3164 -4110.1959 PRESSURE: 491 -4611.73 -75.8795 21.1088 -75.8795 -4656.45 53.1851 21.1088 53.1851 -3704.65 GPRESSURE: 491 -4445.69 -105.529 -6.73959 -70.197 -4500.69 36.0405 5.75154 24.4241 -3550.26 ENERGY: 491 2463.5542 3615.0777 5861.0084 6.6639 -86250.9866 965.6159 0.0000 0.0000 0.0000 -73339.0664 0.0000 -73339.0664 -73339.0664 0.0000 -4324.2775 -4165.5462 369451.9076 -4324.2775 -4165.5462 LINE MINIMIZER BRACKET: DX 0.000540917 0.00108183 DU -4.46368 50.0445 DUDX -26336.3 9827.8 82935.4 PRESSURE: 492 -4395.84 -91.7217 5.45549 -91.7217 -4405.78 35.9588 5.45549 35.9588 -3543.77 GPRESSURE: 492 -4379.37 -113.502 -8.66177 -83.9522 -4401.02 34.986 -0.0505048 24.4453 -3528.59 ENERGY: 492 2366.0567 3599.8494 5863.1480 6.6551 -86185.2880 959.7575 0.0000 0.0000 0.0000 -73389.8214 0.0000 -73389.8214 -73389.8214 0.0000 -4115.1286 -4102.9951 369451.9076 -4115.1286 -4102.9951 LINE MINIMIZER BRACKET: DX 0.000393902 0.000147015 DU -5.17421 0.71053 DUDX -26336.3 -25.6325 9827.8 LINE MINIMIZER REDUCING GRADIENT FROM 67204.3 TO 67.2043 PRESSURE: 493 -4437.16 -90.3821 3.66244 -90.3821 -4441.31 40.5481 3.66244 40.5481 -3582.55 GPRESSURE: 493 -4373.54 -110.09 -11.8389 -81.1143 -4384.61 36.9496 -1.40829 26.5808 -3517.05 ENERGY: 493 2373.0700 3589.9095 5861.8753 6.6638 -86207.5759 959.9369 0.0000 0.0000 0.0000 -73416.1203 0.0000 -73416.1203 -73416.1203 0.0000 -4153.6722 -4091.7329 369451.9076 -4153.6722 -4091.7329 PRESSURE: 494 -4485.72 -89.4958 2.15526 -89.4958 -4484.05 45.1456 2.15526 45.1456 -3627.8 GPRESSURE: 494 -4368.2 -106.991 -14.968 -78.5809 -4368.85 38.7369 -2.68931 28.512 -3505.99 ENERGY: 494 2391.9787 3584.1751 5860.7364 6.6761 -86230.3266 961.1819 0.0000 0.0000 0.0000 -73425.5783 0.0000 -73425.5783 -73425.5783 0.0000 -4199.1940 -4081.0129 369451.9076 -4199.1940 -4081.0129 PRESSURE: 495 -4605.11 -88.8954 -0.00255529 -88.8954 -4591.25 54.4752 -0.00255529 54.4752 -3737.22 GPRESSURE: 495 -4359.36 -101.599 -21.1255 -74.2948 -4339.29 41.9321 -5.0942 31.9464 -3484.81 ENERGY: 495 2466.3751 3585.1559 5858.8542 6.7112 -86277.2194 966.9087 0.0000 0.0000 0.0000 -73393.2143 0.0000 -73393.2143 -73393.2143 0.0000 -4311.1949 -4061.1561 369451.9076 -4311.1949 -4061.1561 LINE MINIMIZER BRACKET: DX 0.000515101 0.0010302 DU -9.45801 32.364 DUDX -34719.4 -1881.82 64932.5 PRESSURE: 496 -4496.37 -89.3876 1.89104 -89.3876 -4493.5 46.085 1.89104 46.085 -3637.65 GPRESSURE: 496 -4367.26 -106.425 -15.5846 -78.1271 -4365.81 39.0935 -2.93757 28.8949 -3503.85 ENERGY: 496 2397.2072 3583.5292 5860.5246 6.6790 -86234.9689 961.5596 0.0000 0.0000 0.0000 -73425.4693 0.0000 -73425.4693 -73425.4693 0.0000 -4209.1747 -4078.9725 369451.9076 -4209.1747 -4078.9725 LINE MINIMIZER BRACKET: DX 0.000515101 0.00010302 DU -9.45801 0.108972 DUDX -34719.4 -1881.82 4729.58 PRESSURE: 497 -4489.13 -89.442 2.08593 -89.442 -4487.05 45.4424 2.08593 45.4424 -3630.92 GPRESSURE: 497 -4367.92 -106.79 -15.1483 -78.4161 -4367.88 38.849 -2.75306 28.6309 -3505.3 ENERGY: 497 2393.5994 3583.9502 5860.6680 6.6770 -86231.8193 961.2981 0.0000 0.0000 0.0000 -73425.6264 0.0000 -73425.6264 -73425.6264 0.0000 -4202.3675 -4080.3665 369451.9076 -4202.3675 -4080.3665 LINE MINIMIZER BRACKET: DX 3.29749e-05 7.00454e-05 DU -0.0481132 0.157086 DUDX -1881.82 232.948 4729.58 PRESSURE: 498 -4488.78 -89.4522 2.09395 -89.4522 -4486.74 45.4096 2.09395 45.4096 -3630.61 GPRESSURE: 498 -4367.95 -106.816 -15.1288 -78.4373 -4367.96 38.8346 -2.74535 28.6158 -3505.37 ENERGY: 498 2393.4351 3583.9719 5860.6749 6.6769 -86231.6665 961.2863 0.0000 0.0000 0.0000 -73425.6213 0.0000 -73425.6213 -73425.6213 0.0000 -4202.0453 -4080.4274 369451.9076 -4202.0453 -4080.4274 LINE MINIMIZER BRACKET: DX 3.29749e-06 7.00454e-05 DU -0.00511859 0.157086 DUDX 21.4967 232.948 4729.58 PRESSURE: 499 -4489.13 -89.442 2.08593 -89.442 -4487.05 45.4424 2.08593 45.4424 -3630.92 GPRESSURE: 499 -4367.92 -106.79 -15.1483 -78.4161 -4367.88 38.849 -2.75306 28.6309 -3505.3 ENERGY: 499 2393.5994 3583.9502 5860.6680 6.6770 -86231.8193 961.2981 0.0000 0.0000 0.0000 -73425.6264 0.0000 -73425.6264 -73425.6264 0.0000 -4202.3675 -4080.3665 369451.9076 -4202.3675 -4080.3665 LINE MINIMIZER REDUCING GRADIENT FROM 58395.1 TO 58.3951 PRESSURE: 500 -4459.44 -87.5558 2.24665 -87.5558 -4463.23 44.9017 2.24665 44.9017 -3607.15 GPRESSURE: 500 -4373.72 -101.906 -9.80151 -75.3157 -4374.92 39.158 1.84213 30.8962 -3515.03 TIMING: 500 CPU: 71.3319, 0.136606/step Wall: 71.3319, 0.136606/step, 0.132812 hours remaining, 2576.183594 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: 500 2381.7575 3568.7445 5859.4068 6.7034 -86229.3638 961.6699 0.0000 0.0000 0.0000 -73451.0817 0.0000 -73451.0817 -73451.0817 0.0000 -4176.6079 -4087.8900 369451.9076 -4176.6079 -4087.8900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.006 seconds, 2576.473 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.004 seconds, 2576.473 MB of memory in use PRESSURE: 501 -4435.85 -85.7878 2.5525 -85.7878 -4444.88 44.4176 2.5525 44.4176 -3589.05 GPRESSURE: 501 -4379.72 -97.1615 -4.45445 -72.3095 -4382.21 39.4603 6.46835 33.1402 -3525.1 ENERGY: 501 2377.2407 3557.1127 5858.2539 6.7372 -86227.3877 962.8985 0.0000 0.0000 0.0000 -73465.1447 0.0000 -73465.1447 -73465.1447 0.0000 -4156.5919 -4095.6745 369451.9076 -4156.5919 -4095.6745 PRESSURE: 502 -4406.78 -82.7886 3.8925 -82.7886 -4424.41 43.6932 3.8925 43.6932 -3569.45 GPRESSURE: 502 -4392.16 -88.2779 6.50075 -66.7934 -4397.31 40.1427 16.0776 37.6314 -3545.94 ENERGY: 502 2390.0807 3544.5498 5856.2796 6.8273 -86224.6739 967.9618 0.0000 0.0000 0.0000 -73458.9747 0.0000 -73458.9747 -73458.9747 0.0000 -4133.5455 -4111.8020 369451.9076 -4133.5455 -4111.8020 LINE MINIMIZER BRACKET: DX 0.000535186 0.00107037 DU -14.0629 6.16993 DUDX -36938.7 -15533.8 27192.8 PRESSURE: 503 -4422.4 -84.6196 2.93063 -84.6196 -4434.93 44.1585 2.93063 44.1585 -3579.28 GPRESSURE: 503 -4384.14 -93.836 -0.498208 -70.2283 -4387.66 39.7413 9.92115 34.8225 -3532.52 ENERGY: 503 2378.5490 3550.8807 5857.4823 6.7666 -86226.1784 964.3398 0.0000 0.0000 0.0000 -73468.1599 0.0000 -73468.1599 -73468.1599 0.0000 -4145.5366 -4101.4427 369451.9076 -4145.5366 -4101.4427 LINE MINIMIZER BRACKET: DX 0.000390339 0.000680033 DU -3.01526 9.18519 DUDX -15533.8 55.2146 27192.8 LINE MINIMIZER REDUCING GRADIENT FROM 53946.5 TO 53.9465 PRESSURE: 504 -4394.5 -84.2853 -1.09364 -84.2853 -4405.34 41.1203 -1.09364 41.1203 -3537.37 GPRESSURE: 504 -4373.32 -95.842 -5.12122 -75.034 -4376.71 35.9451 3.69223 32.0733 -3510.18 ENERGY: 504 2373.3879 3543.1483 5856.4363 6.7942 -86234.2271 965.0696 0.0000 0.0000 0.0000 -73489.3909 0.0000 -73489.3909 -73489.3909 0.0000 -4112.4017 -4086.7372 369451.9076 -4112.4017 -4086.7372 PRESSURE: 505 -4371.78 -83.9936 -4.88593 -83.9936 -4381.61 37.5091 -4.88593 37.5091 -3500.3 GPRESSURE: 505 -4362.93 -98.0511 -9.54087 -79.9703 -4367.15 31.5829 -2.32379 28.717 -3488.27 ENERGY: 505 2379.8061 3538.5642 5855.4838 6.8271 -86242.4189 966.6068 0.0000 0.0000 0.0000 -73495.1309 0.0000 -73495.1309 -73495.1309 0.0000 -4084.5661 -4072.7829 369451.9076 -4084.5661 -4072.7829 PRESSURE: 506 -4342.82 -83.3745 -12.0454 -83.3745 -4352.37 28.7961 -12.0454 28.7961 -3441.58 GPRESSURE: 506 -4344.19 -102.902 -18.1012 -90.0708 -4352.77 21.3679 -14.0046 20.4008 -3446.76 ENERGY: 506 2427.1444 3538.8612 5853.8646 6.9086 -86260.0426 972.1463 0.0000 0.0000 0.0000 -73461.1175 0.0000 -73461.1175 -73461.1175 0.0000 -4045.5898 -4047.9043 369451.9076 -4045.5898 -4047.9043 LINE MINIMIZER BRACKET: DX 0.000533675 0.00106735 DU -5.74005 34.0134 DUDX -25235.7 3387.45 60419.4 PRESSURE: 507 -4374.23 -84.0274 -4.44529 -84.0274 -4384.11 37.9724 -4.44529 37.9724 -3504.45 GPRESSURE: 507 -4364.15 -97.7785 -9.02335 -79.3738 -4368.19 32.1343 -1.61567 29.1522 -3490.84 ENERGY: 507 2378.4293 3538.9470 5855.5929 6.8229 -86241.4066 966.3798 0.0000 0.0000 0.0000 -73495.2347 0.0000 -73495.2347 -73495.2347 0.0000 -4087.5958 -4074.3907 369451.9076 -4087.5958 -4074.3907 LINE MINIMIZER BRACKET: DX 0.000469764 6.39109e-05 DU -5.84383 0.103785 DUDX -25235.7 -36.3913 3387.45 LINE MINIMIZER REDUCING GRADIENT FROM 65312.7 TO 65.3127 PRESSURE: 508 -4370.91 -77.1396 1.2033 -77.1396 -4386.16 37.4141 1.2033 37.4141 -3502.21 GPRESSURE: 508 -4351.55 -91.3933 -4.07289 -76.1509 -4363.06 31.7573 2.49544 28.5901 -3479.14 ENERGY: 508 2378.9560 3539.0108 5854.5298 6.8346 -86266.6943 967.9244 0.0000 0.0000 0.0000 -73519.4386 0.0000 -73519.4386 -73519.4386 0.0000 -4086.4268 -4064.5847 369451.9076 -4086.4268 -4064.5847 PRESSURE: 509 -4373.47 -70.2419 6.77721 -70.2419 -4394.33 36.6271 6.77721 36.6271 -3505.97 GPRESSURE: 509 -4339.23 -85.1389 0.805131 -72.9979 -4358.82 31.0783 6.56793 27.6954 -3468.2 ENERGY: 509 2388.0459 3542.9271 5853.5952 6.8497 -86292.4274 970.3168 0.0000 0.0000 0.0000 -73530.6926 0.0000 -73530.6926 -73530.6926 0.0000 -4091.2564 -4055.4161 369451.9076 -4091.2564 -4055.4161 PRESSURE: 510 -4396.36 -56.5043 17.9193 -56.5043 -4428.3 34.4701 17.9193 34.4701 -3531.2 GPRESSURE: 510 -4315.45 -73.1552 10.5404 -66.9321 -4352.23 28.9825 14.7525 25.0202 -3448.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2431.8817 3562.4022 5852.1181 6.8898 -86345.0072 977.7092 0.0000 0.0000 0.0000 -73514.0063 0.0000 -73514.0063 -73514.0063 0.0000 -4118.6203 -4038.6974 369451.9076 -4118.6203 -4038.6974 LINE MINIMIZER BRACKET: DX 0.000469943 0.000939885 DU -11.254 16.6863 DUDX -37691.2 -10030.2 45539.1 PRESSURE: 511 -4375.89 -67.7415 8.78367 -67.7415 -4398.61 36.301 8.78367 36.301 -3508.82 GPRESSURE: 511 -4334.9 -82.9095 2.56213 -71.8649 -4357.34 30.7768 8.03483 27.3042 -3464.45 ENERGY: 511 2393.4282 3545.2919 5853.2898 6.8560 -86301.7970 971.3917 0.0000 0.0000 0.0000 -73531.5396 0.0000 -73531.5396 -73531.5396 0.0000 -4094.4398 -4052.2282 369451.9076 -4094.4398 -4052.2282 LINE MINIMIZER BRACKET: DX 0.000169654 0.000770231 DU -0.846991 17.5333 DUDX -10030.2 -28.5642 45539.1 LINE MINIMIZER REDUCING GRADIENT FROM 53553.5 TO 53.5535 PRESSURE: 512 -4372.01 -74.1461 -0.879947 -74.1461 -4392.57 32.955 -0.879947 32.955 -3501.52 GPRESSURE: 512 -4339.51 -82.2802 0.133756 -72.005 -4361.38 31.7337 6.73294 27.9438 -3461.95 ENERGY: 512 2387.9848 3549.1197 5852.2763 6.8185 -86324.2564 973.7937 0.0000 0.0000 0.0000 -73554.2634 0.0000 -73554.2634 -73554.2634 0.0000 -4088.6968 -4054.2826 369451.9076 -4088.6968 -4054.2826 PRESSURE: 513 -4373 -80.5853 -10.4128 -80.5853 -4391.17 29.6935 -10.4128 29.6935 -3498.98 GPRESSURE: 513 -4344.34 -81.7153 -2.30204 -72.2248 -4365.56 32.7499 5.42934 28.625 -3459.83 ENERGY: 513 2388.3595 3555.5889 5851.3580 6.7836 -86347.1297 976.8514 0.0000 0.0000 0.0000 -73568.1883 0.0000 -73568.1883 -73568.1883 0.0000 -4087.7143 -4056.5763 369451.9076 -4087.7143 -4056.5763 PRESSURE: 514 -4389.57 -93.3554 -29.1803 -93.3554 -4401.92 23.0802 -29.1803 23.0802 -3507.63 GPRESSURE: 514 -4354.45 -80.6084 -7.28247 -72.6716 -4373.89 34.688 2.69378 29.8178 -3456.34 ENERGY: 514 2406.3386 3576.5597 5849.8105 6.7213 -86393.8719 984.9955 0.0000 0.0000 0.0000 -73569.4464 0.0000 -73569.4464 -73569.4464 0.0000 -4099.7077 -4061.5604 369451.9076 -4099.7077 -4061.5604 PRESSURE: 515 -4481.11 -118.566 -65.5256 -118.566 -4477.74 9.77613 -65.5256 9.77613 -3578.27 GPRESSURE: 515 -4376.02 -78.4688 -17.7206 -73.764 -4390.41 38.6612 -3.32969 32.1389 -3451.38 ENERGY: 515 2510.3781 3651.1180 5847.8878 6.6272 -86491.3341 1009.9339 0.0000 0.0000 0.0000 -73465.3892 0.0000 -73465.3892 -73465.3892 0.0000 -4179.0413 -4072.6043 369451.9076 -4179.0413 -4072.6043 LINE MINIMIZER BRACKET: DX 0.00101658 0.00203316 DU -1.25809 104.057 DUDX -18635.6 16198.4 86260.6 PRESSURE: 516 -4379.44 -87.4508 -20.5061 -87.4508 -4394.71 26.1251 -20.5061 26.1251 -3501.4 GPRESSURE: 516 -4349.68 -81.1315 -4.94168 -72.4725 -4370.06 33.7584 3.9926 29.2457 -3457.89 ENERGY: 516 2395.1460 3565.4784 5850.4811 6.7490 -86372.0175 980.8703 0.0000 0.0000 0.0000 -73573.2928 0.0000 -73573.2928 -73573.2928 0.0000 -4091.8516 -4059.2097 369451.9076 -4091.8516 -4059.2097 LINE MINIMIZER BRACKET: DX 0.000544368 0.000472214 DU -5.10451 3.84642 DUDX -18635.6 17.8581 16198.4 LINE MINIMIZER REDUCING GRADIENT FROM 58171.1 TO 58.1711 PRESSURE: 517 -4343.26 -70.1683 -6.28287 -70.1683 -4361.42 23.7408 -6.28287 23.7408 -3469.95 GPRESSURE: 517 -4362.61 -65.7168 2.47665 -61.0354 -4388.26 37.4932 15.348 32.983 -3476.93 ENERGY: 517 2375.8833 3571.9975 5848.6164 6.6731 -86397.5787 986.4400 0.0000 0.0000 0.0000 -73607.9683 0.0000 -73607.9683 -73607.9683 0.0000 -4058.2116 -4075.9344 369451.9076 -4058.2116 -4075.9344 PRESSURE: 518 -4327.84 -52.1977 8.17619 -52.1977 -4346.72 21.425 8.17619 21.425 -3457.53 GPRESSURE: 518 -4377.4 -50.2903 9.7488 -49.7862 -4407 40.9689 26.5878 36.4078 -3497.58 ENERGY: 518 2383.7864 3589.3109 5847.1064 6.6167 -86424.3211 994.8753 0.0000 0.0000 0.0000 -73602.6255 0.0000 -73602.6255 -73602.6255 0.0000 -4044.0323 -4093.9900 369451.9076 -4044.0323 -4093.9900 LINE MINIMIZER BRACKET: DX 0.000938743 0.000938743 DU -34.6755 5.34285 DUDX -58171.1 -15693.6 26868.3 PRESSURE: 519 -4335.23 -63.6587 -1.02368 -63.6587 -4353.83 22.9387 -1.02368 22.9387 -3463.21 GPRESSURE: 519 -4367.87 -60.0596 5.14421 -56.8889 -4395.03 38.8568 19.4699 34.3348 -3484.33 ENERGY: 519 2375.6310 3577.0979 5848.0209 6.6501 -86407.2525 989.1934 0.0000 0.0000 0.0000 -73610.6593 0.0000 -73610.6593 -73610.6593 0.0000 -4050.7540 -4082.4118 369451.9076 -4050.7540 -4082.4118 LINE MINIMIZER BRACKET: DX 0.000344451 0.000594292 DU -2.69092 8.03377 DUDX -15693.6 -96.8166 26868.3 PRESSURE: 520 -4334.09 -62.5033 -0.105537 -62.5033 -4352.78 22.7733 -0.105537 22.7733 -3462.23 GPRESSURE: 520 -4368.77 -59.0614 5.61119 -56.1514 -4396.22 39.062 20.1868 34.5372 -3485.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2375.9570 3578.1248 5847.9230 6.6464 -86408.9064 989.7080 0.0000 0.0000 0.0000 -73610.5471 0.0000 -73610.5471 -73610.5471 0.0000 -4049.6992 -4083.5153 369451.9076 -4049.6992 -4083.5153 LINE MINIMIZER BRACKET: DX 0.000344451 5.94292e-05 DU -2.69092 0.112161 DUDX -15693.6 -96.8166 2596.21 PRESSURE: 521 -4335.12 -63.5462 -0.930098 -63.5462 -4353.73 22.9184 -0.930098 22.9184 -3463.11 GPRESSURE: 521 -4367.97 -59.963 5.1926 -56.8174 -4395.16 38.8738 19.5438 34.351 -3484.46 ENERGY: 521 2375.6587 3577.1986 5848.0110 6.6497 -86407.4254 989.2443 0.0000 0.0000 0.0000 -73610.6630 0.0000 -73610.6630 -73610.6630 0.0000 -4050.6531 -4082.5298 369451.9076 -4050.6531 -4082.5298 LINE MINIMIZER BRACKET: DX 5.94292e-06 5.34863e-05 DU -0.0037037 0.115864 DUDX -96.8166 172.425 2596.21 PRESSURE: 522 -4335.13 -63.5573 -0.940676 -63.5573 -4353.74 22.9199 -0.940676 22.9199 -3463.12 GPRESSURE: 522 -4367.96 -59.9725 5.18681 -56.8243 -4395.14 38.8711 19.5354 34.3486 -3484.44 ENERGY: 522 2375.6557 3577.1877 5848.0121 6.6498 -86407.4056 989.2388 0.0000 0.0000 0.0000 -73610.6616 0.0000 -73610.6616 -73610.6616 0.0000 -4050.6629 -4082.5159 369451.9076 -4050.6629 -4082.5159 LINE MINIMIZER BRACKET: DX 6.43955e-07 5.34863e-05 DU -0.00135425 0.115864 DUDX 143.286 172.425 2596.21 PRESSURE: 523 -4335.12 -63.5462 -0.930098 -63.5462 -4353.73 22.9184 -0.930098 22.9184 -3463.11 GPRESSURE: 523 -4367.97 -59.963 5.1926 -56.8174 -4395.16 38.8738 19.5438 34.351 -3484.46 ENERGY: 523 2375.6587 3577.1986 5848.0110 6.6497 -86407.4254 989.2443 0.0000 0.0000 0.0000 -73610.6630 0.0000 -73610.6630 -73610.6630 0.0000 -4050.6531 -4082.5298 369451.9076 -4050.6531 -4082.5298 LINE MINIMIZER REDUCING GRADIENT FROM 62468.2 TO 62.4682 PRESSURE: 524 -4344.26 -64.3813 3.32648 -64.3813 -4358.79 21.1612 3.32648 21.1612 -3454.9 GPRESSURE: 524 -4376.9 -62.8147 1.30035 -60.5212 -4400.1 35.2543 17.6295 32.3444 -3481.26 ENERGY: 524 2366.4669 3581.3119 5847.1333 6.6387 -86424.6135 991.1206 0.0000 0.0000 0.0000 -73631.9422 0.0000 -73631.9422 -73631.9422 0.0000 -4052.6532 -4086.0872 369451.9076 -4052.6532 -4086.0872 PRESSURE: 525 -4359.56 -64.9325 7.57519 -64.9325 -4369.57 19.0973 7.57519 19.0973 -3451.73 GPRESSURE: 525 -4386.68 -65.6959 -2.5911 -64.2524 -4405.96 31.2704 15.7284 29.9027 -3478.72 ENERGY: 525 2366.4371 3588.4959 5846.3566 6.6328 -86442.3285 993.7745 0.0000 0.0000 0.0000 -73640.6315 0.0000 -73640.6315 -73640.6315 0.0000 -4060.2870 -4090.4510 369451.9076 -4060.2870 -4090.4510 PRESSURE: 526 -4407.43 -65.0305 16.1321 -65.0305 -4407.62 14.5796 16.1321 14.5796 -3460.19 GPRESSURE: 526 -4407.54 -71.4096 -10.2027 -71.6744 -4419.73 22.658 12.0962 24.2182 -3475.24 ENERGY: 526 2394.1634 3612.1020 5845.1004 6.6366 -86478.7225 1001.5149 0.0000 0.0000 0.0000 -73619.2051 0.0000 -73619.2051 -73619.2051 0.0000 -4091.7502 -4100.8387 369451.9076 -4091.7502 -4100.8387 LINE MINIMIZER BRACKET: DX 0.000443703 0.000887406 DU -8.68931 21.4264 DUDX -33822.3 -4959.55 53521.9 PRESSURE: 527 -4363.23 -65.0087 8.41614 -65.0087 -4372.36 18.6637 8.41614 18.6637 -3451.69 GPRESSURE: 527 -4388.62 -66.2753 -3.37764 -65.0025 -4407.18 30.4427 15.3429 29.3746 -3478.27 ENERGY: 527 2367.5367 3590.3018 5846.2133 6.6323 -86445.8762 994.4007 0.0000 0.0000 0.0000 -73640.7913 0.0000 -73640.7913 -73640.7913 0.0000 -4062.4274 -4091.3567 369451.9076 -4062.4274 -4091.3567 LINE MINIMIZER BRACKET: DX 8.87406e-05 0.000798665 DU -0.159784 21.5862 DUDX -4959.55 841.504 53521.9 PRESSURE: 528 -4362.65 -64.9869 8.28767 -64.9869 -4371.9 18.7386 8.28767 18.7386 -3451.69 GPRESSURE: 528 -4388.33 -66.1725 -3.24799 -64.8725 -4406.98 30.5807 15.4101 29.4652 -3478.35 ENERGY: 528 2367.3369 3590.0060 5846.2359 6.6323 -86445.3192 994.2988 0.0000 0.0000 0.0000 -73640.8093 0.0000 -73640.8093 -73640.8093 0.0000 -4062.0813 -4091.2197 369451.9076 -4062.0813 -4091.2197 LINE MINIMIZER BRACKET: DX 7.46086e-05 1.4132e-05 DU -0.177778 0.0179938 DUDX -4959.55 -82.9129 841.504 PRESSURE: 529 -4362.72 -64.9895 8.30172 -64.9895 -4371.94 18.7343 8.30172 18.7343 -3451.69 GPRESSURE: 529 -4388.36 -66.1833 -3.25973 -64.8859 -4407 30.5701 15.4049 29.4592 -3478.34 ENERGY: 529 2367.3564 3590.0354 5846.2336 6.6323 -86445.3757 994.3090 0.0000 0.0000 0.0000 -73640.8088 0.0000 -73640.8088 -73640.8088 0.0000 -4062.1166 -4091.2345 369451.9076 -4062.1166 -4091.2345 LINE MINIMIZER BRACKET: DX 7.46086e-05 1.4132e-06 DU -0.177778 0.000438572 DUDX -4959.55 -82.9129 9.45951 LINE MINIMIZER REDUCING GRADIENT FROM 55232.4 TO 55.2324 PRESSURE: 530 -4375.92 -64.3918 3.88882 -64.3918 -4394.52 22.7383 3.88882 22.7383 -3471.41 GPRESSURE: 530 -4380.15 -64.0542 -6.64461 -62.2841 -4406.64 30.9626 10.8292 31.3603 -3481.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2366.9332 3591.2755 5845.3574 6.6362 -86468.1049 996.6496 0.0000 0.0000 0.0000 -73661.2529 0.0000 -73661.2529 -73661.2529 0.0000 -4080.6164 -4089.5230 369451.9076 -4080.6164 -4089.5230 PRESSURE: 531 -4393.97 -63.7913 -0.426638 -63.7913 -4421.86 26.6471 -0.426638 26.6471 -3495.42 GPRESSURE: 531 -4372.4 -62.0878 -9.95049 -59.7972 -4406.8 31.1826 6.33093 33.0702 -3485.53 ENERGY: 531 2374.0221 3594.8236 5844.5558 6.6436 -86491.1798 999.6656 0.0000 0.0000 0.0000 -73671.4691 0.0000 -73671.4691 -73671.4691 0.0000 -4103.7512 -4088.2419 369451.9076 -4103.7512 -4088.2419 PRESSURE: 532 -4444.63 -62.3515 -8.80977 -62.3515 -4490.34 34.5271 -8.80977 34.5271 -3556.25 GPRESSURE: 532 -4358.28 -58.4284 -16.3783 -54.989 -4408.18 31.4365 -2.49832 36.1976 -3493.84 ENERGY: 532 2410.9523 3608.8232 5843.1732 6.6690 -86538.2343 1007.8028 0.0000 0.0000 0.0000 -73660.8139 0.0000 -73660.8139 -73660.8139 0.0000 -4163.7406 -4086.7649 369451.9076 -4163.7406 -4086.7649 LINE MINIMIZER BRACKET: DX 0.000462021 0.000924041 DU -10.2163 10.6552 DUDX -33132.9 -10897 34047.1 PRESSURE: 533 -4404.41 -63.4552 -2.5029 -63.4552 -4436.67 28.5211 -2.5029 28.5211 -3508.63 GPRESSURE: 533 -4368.72 -61.1478 -11.5425 -58.5917 -4406.88 31.2357 4.15541 33.8332 -3487.44 ENERGY: 533 2380.1934 3597.3791 5844.1930 6.6485 -86502.4284 1001.3804 0.0000 0.0000 0.0000 -73672.6341 0.0000 -73672.6341 -73672.6341 0.0000 -4116.5700 -4087.6789 369451.9076 -4116.5700 -4087.6789 LINE MINIMIZER BRACKET: DX 0.000224479 0.000699562 DU -1.16499 11.8202 DUDX -10897 -40.2593 34047.1 LINE MINIMIZER REDUCING GRADIENT FROM 65393.2 TO 65.3932 PRESSURE: 534 -4427.71 -64.5838 -3.42152 -64.5838 -4460.66 29.4613 -3.42152 29.4613 -3522.21 GPRESSURE: 534 -4383.45 -63.038 -6.61772 -60.0238 -4419.87 30.5356 5.69093 33.5003 -3494.28 ENERGY: 534 2380.2379 3593.1404 5843.3349 6.6713 -86523.6534 1005.7157 0.0000 0.0000 0.0000 -73694.5531 0.0000 -73694.5531 -73694.5531 0.0000 -4136.8590 -4099.1980 369451.9076 -4136.8590 -4099.1980 PRESSURE: 535 -4456.3 -65.6222 -4.35485 -65.6222 -4489.55 30.4567 -4.35485 30.4567 -3540.94 GPRESSURE: 535 -4398.54 -65.0372 -1.6577 -61.5522 -4432.91 29.7357 7.25677 33.0407 -3501.58 ENERGY: 535 2387.5389 3591.4779 5842.5649 6.6978 -86545.1916 1010.8178 0.0000 0.0000 0.0000 -73706.0943 0.0000 -73706.0943 -73706.0943 0.0000 -4162.2668 -4111.0105 369451.9076 -4162.2668 -4111.0105 PRESSURE: 536 -4529.96 -67.4981 -6.16083 -67.4981 -4562.98 32.8952 -6.16083 32.8952 -3593.28 GPRESSURE: 536 -4430.38 -69.4339 8.41485 -65.0019 -4460.03 28.0666 10.5265 31.9732 -3516.99 ENERGY: 536 2424.1314 3595.8433 5841.2883 6.7619 -86589.5590 1023.4256 0.0000 0.0000 0.0000 -73698.1086 0.0000 -73698.1086 -73698.1086 0.0000 -4228.7392 -4135.8011 369451.9076 -4228.7392 -4135.8011 LINE MINIMIZER BRACKET: DX 0.00041355 0.0008271 DU -11.5412 7.98573 DUDX -40525.7 -15502.5 35116.7 PRESSURE: 537 -4476.68 -66.2439 -4.92291 -66.2439 -4509.98 31.1788 -4.92291 31.1788 -3554.91 GPRESSURE: 537 -4408.14 -66.3484 1.4216 -62.5743 -4441.16 29.2672 8.24492 32.765 -3506.16 ENERGY: 537 2395.6742 3591.7321 5842.1341 6.7160 -86558.6761 1014.3545 0.0000 0.0000 0.0000 -73708.0653 0.0000 -73708.0653 -73708.0653 0.0000 -4180.5240 -4118.4894 369451.9076 -4180.5240 -4118.4894 LINE MINIMIZER BRACKET: DX 0.000254836 0.000572264 DU -1.97097 9.9567 DUDX -15502.5 5.62767 35116.7 LINE MINIMIZER REDUCING GRADIENT FROM 56092.5 TO 56.0925 PRESSURE: 538 -4441.04 -59.4225 -5.3889 -59.4225 -4478.68 30.5517 -5.3889 30.5517 -3531.15 GPRESSURE: 538 -4391.55 -62.6625 -0.0315099 -58.2545 -4429.72 28.2416 5.33179 32.8464 -3499.48 ENERGY: 538 2387.4246 3583.3097 5841.3966 6.7349 -86563.6637 1016.4452 0.0000 0.0000 0.0000 -73728.3526 0.0000 -73728.3526 -73728.3526 0.0000 -4150.2900 -4106.9172 369451.9076 -4150.2900 -4106.9172 PRESSURE: 539 -4410.1 -52.636 -5.80044 -52.636 -4451.81 29.7242 -5.80044 29.7242 -3511.29 GPRESSURE: 539 -4375.03 -58.995 -1.44956 -53.9872 -4418.52 27.02 2.4619 32.734 -3492.75 ENERGY: 539 2385.3095 3577.1814 5840.7444 6.7585 -86568.7876 1019.1845 0.0000 0.0000 0.0000 -73739.6093 0.0000 -73739.6093 -73739.6093 0.0000 -4124.3980 -4095.4339 369451.9076 -4124.3980 -4095.4339 PRESSURE: 540 -4362.77 -39.072 -6.47797 -39.072 -4411.83 27.5433 -6.47797 27.5433 -3484.16 GPRESSURE: 540 -4342.66 -51.6502 -4.25553 -45.5362 -4397.25 24.0014 -3.20617 31.9521 -3480.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2399.4393 3571.8233 5839.6976 6.8200 -86580.0909 1026.6808 0.0000 0.0000 0.0000 -73735.6298 0.0000 -73735.6298 -73735.6298 0.0000 -4086.2558 -4073.3371 369451.9076 -4086.2558 -4073.3371 LINE MINIMIZER BRACKET: DX 0.000439245 0.00087849 DU -11.2567 3.97945 DUDX -35886.7 -15670 24892.1 PRESSURE: 541 -4389.55 -47.3701 -6.08328 -47.3701 -4434.1 29.0082 -6.08328 29.0082 -3498.82 GPRESSURE: 541 -4362.48 -56.1436 -2.53384 -50.6966 -4410.08 25.9867 0.255708 32.5646 -3487.77 ENERGY: 541 2387.8850 3574.0101 5840.2975 6.7801 -86573.0489 1021.7673 0.0000 0.0000 0.0000 -73742.3088 0.0000 -73742.3088 -73742.3088 0.0000 -4107.4944 -4086.7740 369451.9076 -4107.4944 -4086.7740 LINE MINIMIZER BRACKET: DX 0.000340743 0.000537747 DU -2.69947 6.67893 DUDX -15670 35.9482 24892.1 LINE MINIMIZER REDUCING GRADIENT FROM 60739.3 TO 60.7393 PRESSURE: 542 -4374.25 -46.5065 -5.76146 -46.5065 -4412.3 31.2699 -5.76146 31.2699 -3483.41 GPRESSURE: 542 -4362.02 -55.8643 -3.45516 -50.2063 -4401.31 26.7406 -1.20546 34.5217 -3478.38 ENERGY: 542 2381.4216 3566.7856 5839.5985 6.7883 -86581.0997 1024.0646 0.0000 0.0000 0.0000 -73762.4411 0.0000 -73762.4411 -73762.4411 0.0000 -4089.9855 -4080.5689 369451.9076 -4089.9855 -4080.5689 PRESSURE: 543 -4364.29 -45.4196 -5.39035 -45.4196 -4395.42 33.2675 -5.39035 33.2675 -3472.14 GPRESSURE: 543 -4362.14 -55.5652 -4.29676 -49.7259 -4393.14 27.2484 -2.57443 36.2161 -3469.29 ENERGY: 543 2381.7439 3561.9214 5838.9753 6.8009 -86589.5140 1027.0537 0.0000 0.0000 0.0000 -73773.0187 0.0000 -73773.0187 -73773.0187 0.0000 -4077.2834 -4074.8568 369451.9076 -4077.2834 -4074.8568 PRESSURE: 544 -4359.36 -42.5219 -4.76946 -42.5219 -4376.72 36.6336 -4.76946 36.6336 -3461.85 GPRESSURE: 544 -4363.18 -54.9101 -6.02954 -48.7462 -4378.73 27.6693 -5.32296 38.9467 -3451.87 ENERGY: 544 2402.6025 3559.3514 5837.9571 6.8392 -86607.1863 1035.1802 0.0000 0.0000 0.0000 -73765.2558 0.0000 -73765.2558 -73765.2558 0.0000 -4065.9745 -4064.5933 369451.9076 -4065.9745 -4064.5933 LINE MINIMIZER BRACKET: DX 0.000410764 0.000821528 DU -10.5776 7.76284 DUDX -37337.9 -13949.6 32893.5 PRESSURE: 545 -4360.77 -44.5977 -5.20378 -44.5977 -4387.8 34.3708 -5.20378 34.3708 -3467.39 GPRESSURE: 545 -4362.38 -55.3165 -4.8218 -49.3807 -4388.63 27.4715 -3.40256 37.1317 -3464.02 ENERGY: 545 2385.1485 3560.1526 5838.6400 6.8105 -86594.6989 1029.1722 0.0000 0.0000 0.0000 -73774.7751 0.0000 -73774.7751 -73774.7751 0.0000 -4071.9864 -4071.6759 369451.9076 -4071.9864 -4071.6759 LINE MINIMIZER BRACKET: DX 0.000244883 0.000576644 DU -1.75645 9.51929 DUDX -13949.6 -1.45172 32893.5 LINE MINIMIZER REDUCING GRADIENT FROM 64013.7 TO 64.0137 PRESSURE: 546 -4363.16 -47.3469 -2.11815 -47.3469 -4396.9 36.6791 -2.11815 36.6791 -3478.02 GPRESSURE: 546 -4364.06 -57.0344 0.372139 -50.2548 -4388.62 28.6043 1.87012 37.017 -3461.28 ENERGY: 546 2387.1528 3554.2048 5837.9493 6.7923 -86614.7681 1033.2477 0.0000 0.0000 0.0000 -73795.4212 0.0000 -73795.4212 -73795.4212 0.0000 -4079.3631 -4071.3195 369451.9076 -4079.3631 -4071.3195 PRESSURE: 547 -4370.94 -49.8554 1.06637 -49.8554 -4411.24 38.8924 1.06637 38.8924 -3492.98 GPRESSURE: 547 -4366.27 -58.771 5.62824 -51.1553 -4389.16 29.5861 7.21743 36.7533 -3458.77 ENERGY: 547 2395.6816 3550.3377 5837.3346 6.7775 -86635.2761 1037.9969 0.0000 0.0000 0.0000 -73807.1478 0.0000 -73807.1478 -73807.1478 0.0000 -4091.7193 -4071.3995 369451.9076 -4091.7193 -4071.3995 PRESSURE: 548 -4401.58 -54.1782 7.58989 -54.1782 -4455.46 42.6957 7.58989 42.6957 -3535.73 GPRESSURE: 548 -4371.24 -62.3574 16.1907 -53.1027 -4391.71 30.8118 17.961 35.3671 -3454.29 ENERGY: 548 2432.3232 3548.8812 5836.3331 6.7577 -86677.2440 1049.6023 0.0000 0.0000 0.0000 -73803.3464 0.0000 -73803.3464 -73803.3464 0.0000 -4130.9241 -4072.4127 369451.9076 -4130.9241 -4072.4127 LINE MINIMIZER BRACKET: DX 0.000394097 0.000788193 DU -11.7266 3.80134 DUDX -41120 -18160.1 28058.7 PRESSURE: 549 -4380.62 -51.6786 3.56744 -51.6786 -4426.21 40.527 3.56744 40.527 -3507.83 GPRESSURE: 549 -4368.12 -60.1733 9.74737 -51.9029 -4389.92 30.2289 11.4057 36.3719 -3456.92 ENERGY: 549 2407.0352 3548.7594 5836.9027 6.7681 -86651.6908 1042.2398 0.0000 0.0000 0.0000 -73809.9855 0.0000 -73809.9855 -73809.9855 0.0000 -4104.8893 -4071.6536 369451.9076 -4104.8893 -4071.6536 LINE MINIMIZER BRACKET: DX 0.000311397 0.000476796 DU -2.83774 6.63908 DUDX -18160.1 44.4942 28058.7 LINE MINIMIZER REDUCING GRADIENT FROM 57401.7 TO 57.4017 PRESSURE: 550 -4388.21 -54.311 0.501836 -54.311 -4440.57 39.3932 0.501836 39.3932 -3510.74 GPRESSURE: 550 -4372.71 -60.9003 6.82186 -51.96 -4399.56 30.944 9.26046 35.5572 -3454.66 TIMING: 550 CPU: 78.0529, 0.134419/step Wall: 78.0529, 0.134419/step, 0.128818 hours remaining, 2575.703125 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: 550 2406.8833 3545.9102 5836.2559 6.7386 -86670.1972 1044.7099 0.0000 0.0000 0.0000 -73829.6993 0.0000 -73829.6993 -73829.6993 0.0000 -4113.1752 -4075.6420 369451.9076 -4113.1752 -4075.6420 PRESSURE: 551 -4400.46 -56.4609 -2.48859 -56.4609 -4459.35 38.3196 -2.48859 38.3196 -3517.67 GPRESSURE: 551 -4377.65 -61.3219 3.94262 -51.7227 -4409.42 31.6271 7.16128 34.6944 -3452.6 ENERGY: 551 2411.6678 3545.1306 5835.6854 6.7115 -86689.0731 1047.7718 0.0000 0.0000 0.0000 -73842.1059 0.0000 -73842.1059 -73842.1059 0.0000 -4125.8269 -4079.8902 369451.9076 -4125.8269 -4079.8902 PRESSURE: 552 -4438.51 -60.2548 -8.09502 -60.2548 -4509.89 36.0798 -8.09502 36.0798 -3543.51 GPRESSURE: 552 -4388.22 -62.2506 -1.57218 -51.3312 -4429.49 32.6385 3.20363 32.5663 -3449.02 ENERGY: 552 2436.1189 3549.7485 5834.7733 6.6646 -86727.7463 1055.7489 0.0000 0.0000 0.0000 -73844.6921 0.0000 -73844.6921 -73844.6921 0.0000 -4163.9703 -4088.9121 369451.9076 -4163.9703 -4088.9121 PRESSURE: 553 -4567.22 -64.4088 -18.0226 -64.4088 -4661.9 31.0728 -18.0226 31.0728 -3641.49 GPRESSURE: 553 -4410.33 -63.0898 -12.0693 -49.5781 -4469.49 32.9868 -4.26216 26.4899 -3442.51 ENERGY: 553 2545.5573 3583.3714 5833.8552 6.6003 -86807.8419 1079.7495 0.0000 0.0000 0.0000 -73758.7082 0.0000 -73758.7082 -73758.7082 0.0000 -4290.2034 -4107.4450 369451.9076 -4290.2034 -4107.4450 LINE MINIMIZER BRACKET: DX 0.000816966 0.00163393 DU -2.58612 85.9838 DUDX -21148.3 15415.3 90163.5 PRESSURE: 554 -4420.55 -58.8235 -5.82513 -58.8235 -4486.81 36.9982 -5.82513 36.9982 -3530.82 GPRESSURE: 554 -4383.75 -61.9136 0.6816 -51.5368 -4421.11 32.2495 4.81464 33.4906 -3450.38 ENERGY: 554 2423.5589 3546.8367 5835.1147 6.6829 -86711.5408 1052.1327 0.0000 0.0000 0.0000 -73847.2151 0.0000 -73847.2151 -73847.2151 0.0000 -4146.0606 -4085.0809 369451.9076 -4146.0606 -4085.0809 LINE MINIMIZER BRACKET: DX 0.000478074 0.000338892 DU -5.10912 2.523 DUDX -21148.3 199.39 15415.3 PRESSURE: 555 -4418.26 -58.5982 -5.5029 -58.5982 -4483.8 37.1152 -5.5029 37.1152 -3529.25 GPRESSURE: 555 -4383.12 -61.8523 1.00027 -51.5553 -4419.93 32.1777 5.04053 33.5996 -3450.59 ENERGY: 555 2422.0634 3546.5394 5835.1671 6.6856 -86709.2716 1051.6580 0.0000 0.0000 0.0000 -73847.1581 0.0000 -73847.1581 -73847.1581 0.0000 -4143.7700 -4084.5482 369451.9076 -4143.7700 -4084.5482 LINE MINIMIZER BRACKET: DX 4.78074e-05 0.000338892 DU -0.0569735 2.523 DUDX -1940.87 199.39 15415.3 PRESSURE: 556 -4420.31 -58.8044 -5.79844 -58.8044 -4486.49 37.0194 -5.79844 37.0194 -3530.66 GPRESSURE: 556 -4383.68 -61.9108 0.70801 -51.5424 -4420.97 32.2521 4.8312 33.5107 -3450.4 ENERGY: 556 2423.4062 3546.8057 5835.1199 6.6832 -86711.3042 1052.0848 0.0000 0.0000 0.0000 -73847.2045 0.0000 -73847.2045 -73847.2045 0.0000 -4145.8189 -4085.0176 369451.9076 -4145.8189 -4085.0176 LINE MINIMIZER BRACKET: DX 4.78074e-06 0.000338892 DU -0.0105907 2.523 DUDX -14.7625 199.39 15415.3 LINE MINIMIZER REDUCING GRADIENT FROM 55180.2 TO 55.1802 PRESSURE: 557 -4388.4 -47.8187 -3.60338 -47.8187 -4420.21 34.6413 -3.60338 34.6413 -3498.95 GPRESSURE: 557 -4374.61 -51.4573 -2.50709 -40.718 -4387.68 33.55 -1.09575 37.5787 -3451.97 ENERGY: 557 2403.9039 3548.5049 5834.0056 6.6335 -86724.7924 1053.8739 0.0000 0.0000 0.0000 -73877.8707 0.0000 -73877.8707 -73877.8707 0.0000 -4102.5194 -4071.4219 369451.9076 -4102.5194 -4071.4219 PRESSURE: 558 -4373.72 -36.3649 -0.992994 -36.3649 -4369.8 31.9448 -0.992994 31.9448 -3481.51 GPRESSURE: 558 -4366.66 -41.0379 -5.77596 -29.9089 -4354.74 34.7808 -7.0917 41.5896 -3454 ENERGY: 558 2403.6243 3557.8817 5833.1471 6.6041 -86739.1935 1058.1012 0.0000 0.0000 0.0000 -73879.8351 0.0000 -73879.8351 -73879.8351 0.0000 -4075.0093 -4058.4643 369451.9076 -4075.0093 -4058.4643 PRESSURE: 559 -4395.7 -12.0973 5.52523 -12.0973 -4316.31 25.645 5.52523 25.645 -3489.6 GPRESSURE: 559 -4353.46 -20.342 -12.6477 -8.40706 -4289.3 37.0744 -19.4116 49.4296 -3459.57 ENERGY: 559 2461.7987 3599.1152 5832.1987 6.6054 -86771.0695 1074.5680 0.0000 0.0000 0.0000 -73796.7834 0.0000 -73796.7834 -73796.7834 0.0000 -4067.2021 -4034.1122 369451.9076 -4067.2021 -4034.1122 LINE MINIMIZER BRACKET: DX 0.000813709 0.00162742 DU -1.96444 83.0518 DUDX -20104 15206.7 87249.6 PRESSURE: 560 -4378.03 -41.3794 -2.11703 -41.3794 -4389.69 33.1411 -2.11703 33.1411 -3487.29 GPRESSURE: 560 -4370.05 -45.5433 -4.30104 -34.5842 -4369 34.2507 -4.43956 39.8602 -3453.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2401.3748 3552.9028 5833.4861 6.6143 -86732.9173 1055.9679 0.0000 0.0000 0.0000 -73882.5713 0.0000 -73882.5713 -73882.5713 0.0000 -4085.0031 -4064.0401 369451.9076 -4085.0031 -4064.0401 LINE MINIMIZER BRACKET: DX 0.000462596 0.000351112 DU -4.70059 2.73615 DUDX -20104 -69.231 15206.7 PRESSURE: 561 -4377.44 -40.8837 -2.00116 -40.8837 -4387.59 33.0334 -2.00116 33.0334 -3486.62 GPRESSURE: 561 -4369.68 -45.0937 -4.4405 -34.118 -4367.59 34.3134 -4.69718 40.0418 -3453.18 ENERGY: 561 2401.4374 3553.3373 5833.4500 6.6131 -86733.5452 1056.1599 0.0000 0.0000 0.0000 -73882.5475 0.0000 -73882.5475 -73882.5475 0.0000 -4083.8805 -4063.4860 369451.9076 -4083.8805 -4063.4860 LINE MINIMIZER BRACKET: DX 0.000462596 3.51112e-05 DU -4.70059 0.0237892 DUDX -20104 -69.231 1455.01 PRESSURE: 562 -4377.96 -41.3284 -2.10574 -41.3284 -4389.47 33.131 -2.10574 33.131 -3487.22 GPRESSURE: 562 -4370 -45.4965 -4.31526 -34.5358 -4368.85 34.2579 -4.4654 39.8795 -3453.08 ENERGY: 562 2401.3794 3552.9457 5833.4824 6.6142 -86732.9745 1055.9869 0.0000 0.0000 0.0000 -73882.5658 0.0000 -73882.5658 -73882.5658 0.0000 -4084.8838 -4063.9793 369451.9076 -4084.8838 -4063.9793 LINE MINIMIZER BRACKET: DX 0.000462596 3.51112e-06 DU -4.70059 0.0054461 DUDX -20104 -69.231 83.1909 PRESSURE: 563 -4378.02 -41.3724 -2.11522 -41.3724 -4389.66 33.1388 -2.11522 33.1388 -3487.29 GPRESSURE: 563 -4370.05 -45.5368 -4.30171 -34.5775 -4368.98 34.2501 -4.44165 39.8609 -3453.08 ENERGY: 563 2401.3752 3552.9071 5833.4857 6.6143 -86732.9241 1055.9698 0.0000 0.0000 0.0000 -73882.5719 0.0000 -73882.5719 -73882.5719 0.0000 -4084.9923 -4064.0352 369451.9076 -4084.9923 -4064.0352 LINE MINIMIZER BRACKET: DX 3.51112e-07 3.16001e-06 DU -0.00060913 0.00605523 DUDX -69.231 -53.9792 83.1909 LINE MINIMIZER REDUCING GRADIENT FROM 57664.9 TO 57.6649 PRESSURE: 564 -4383.87 -45.6691 -0.249803 -45.6691 -4414.97 28.7022 -0.249803 28.7022 -3480.58 GPRESSURE: 564 -4387.99 -54.3955 -6.07823 -44.3598 -4404.85 29.8492 -10.3336 32.0028 -3467.47 ENERGY: 564 2387.1763 3561.2912 5832.2444 6.5982 -86762.1929 1062.8344 0.0000 0.0000 0.0000 -73912.0484 0.0000 -73912.0484 -73912.0484 0.0000 -4093.1381 -4086.7746 369451.9076 -4093.1381 -4086.7746 PRESSURE: 565 -4407.39 -49.1187 1.77799 -49.1187 -4456.69 24.2058 1.77799 24.2058 -3488.98 GPRESSURE: 565 -4406.99 -63.2692 -8.11865 -54.267 -4441.42 24.9689 -16.4266 23.6942 -3482.54 ENERGY: 565 2394.6363 3577.3441 5831.2840 6.6053 -86792.5420 1072.2428 0.0000 0.0000 0.0000 -73910.4295 0.0000 -73910.4295 -73910.4295 0.0000 -4117.6871 -4110.3168 369451.9076 -4117.6871 -4110.3168 LINE MINIMIZER BRACKET: DX 0.000780435 0.000780435 DU -29.4765 1.61896 DUDX -57664.9 -18011.9 22121.5 PRESSURE: 566 -4392.21 -47.3032 0.644185 -47.3032 -4431.58 26.7316 0.644185 26.7316 -3482.47 GPRESSURE: 566 -4396.37 -58.3502 -6.94949 -48.7641 -4421.1 27.7598 -13.0312 28.3745 -3474.14 ENERGY: 566 2387.8259 3567.5444 5831.7792 6.5984 -86775.6311 1066.7270 0.0000 0.0000 0.0000 -73915.1561 0.0000 -73915.1561 -73915.1561 0.0000 -4102.0882 -4097.2049 369451.9076 -4102.0882 -4097.2049 LINE MINIMIZER BRACKET: DX 0.000349917 0.000430517 DU -3.10771 4.72667 DUDX -18011.9 -86.3829 22121.5 PRESSURE: 567 -4393.51 -47.4788 0.737573 -47.4788 -4433.85 26.4663 0.737573 26.4663 -3482.91 GPRESSURE: 567 -4397.44 -58.8245 -7.07981 -49.2946 -4423.11 27.4726 -13.3857 27.8987 -3474.96 ENERGY: 567 2388.2078 3568.4199 5831.7259 6.5988 -86777.3054 1067.2421 0.0000 0.0000 0.0000 -73915.1109 0.0000 -73915.1109 -73915.1109 0.0000 -4103.4228 -4098.5031 369451.9076 -4103.4228 -4098.5031 LINE MINIMIZER BRACKET: DX 0.000349917 4.30517e-05 DU -3.10771 0.0452017 DUDX -18011.9 -86.3829 2126.25 PRESSURE: 568 -4392.32 -47.3303 0.650431 -47.3303 -4431.81 26.7083 0.650431 26.7083 -3482.51 GPRESSURE: 568 -4396.46 -58.4067 -6.9656 -48.8267 -4421.31 27.7346 -13.0691 28.3306 -3474.22 ENERGY: 568 2387.8611 3567.6309 5831.7738 6.5985 -86775.7950 1066.7782 0.0000 0.0000 0.0000 -73915.1525 0.0000 -73915.1525 -73915.1525 0.0000 -4102.2158 -4097.3311 369451.9076 -4102.2158 -4097.3311 LINE MINIMIZER BRACKET: DX 0.000349917 4.30517e-06 DU -3.10771 0.00368135 DUDX -18011.9 -86.3829 134.765 PRESSURE: 569 -4392.22 -47.3049 0.645041 -47.3049 -4431.6 26.7282 0.645041 26.7282 -3482.47 GPRESSURE: 569 -4396.38 -58.3549 -6.95089 -48.7694 -4421.12 27.7561 -13.0348 28.3692 -3474.15 ENERGY: 569 2387.8294 3567.5530 5831.7787 6.5984 -86775.6472 1066.7321 0.0000 0.0000 0.0000 -73915.1555 0.0000 -73915.1555 -73915.1555 0.0000 -4102.1006 -4097.2172 369451.9076 -4102.1006 -4097.2172 LINE MINIMIZER BRACKET: DX 0.000349917 4.30517e-07 DU -3.10771 0.000614639 DUDX -18011.9 -86.3829 -64.256 PRESSURE: 570 -4392.21 -47.3032 0.644185 -47.3032 -4431.58 26.7316 0.644185 26.7316 -3482.47 GPRESSURE: 570 -4396.37 -58.3502 -6.94949 -48.7641 -4421.1 27.7598 -13.0312 28.3745 -3474.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2387.8259 3567.5444 5831.7792 6.5984 -86775.6311 1066.7270 0.0000 0.0000 0.0000 -73915.1561 0.0000 -73915.1561 -73915.1561 0.0000 -4102.0882 -4097.2049 369451.9076 -4102.0882 -4097.2049 LINE MINIMIZER REDUCING GRADIENT FROM 52043.8 TO 52.0438 PRESSURE: 571 -4410.75 -43.5595 -2.72922 -43.5595 -4457.51 24.1628 -2.72922 24.1628 -3491.1 GPRESSURE: 571 -4402.66 -53.3855 -10.165 -45.5369 -4437.13 25.5163 -16.6579 23.6409 -3476.24 ENERGY: 571 2387.9644 3572.6599 5831.1267 6.6004 -86799.1845 1069.5858 0.0000 0.0000 0.0000 -73931.2474 0.0000 -73931.2474 -73931.2474 0.0000 -4119.7852 -4105.3408 369451.9076 -4119.7852 -4105.3408 PRESSURE: 572 -4433.45 -39.7755 -6.01784 -39.7755 -4487.84 21.4226 -6.01784 21.4226 -3503.29 GPRESSURE: 572 -4409.45 -48.5394 -13.3807 -42.4523 -4453.97 22.9891 -20.283 18.6636 -3478.71 ENERGY: 572 2395.4674 3579.8782 5830.5386 6.6046 -86822.9896 1073.0180 0.0000 0.0000 0.0000 -73937.4828 0.0000 -73937.4828 -73937.4828 0.0000 -4141.5305 -4114.0443 369451.9076 -4141.5305 -4114.0443 PRESSURE: 573 -4491.29 -31.695 -12.3165 -31.695 -4561.35 15.648 -12.3165 15.648 -3538.29 GPRESSURE: 573 -4424.49 -38.8284 -19.7991 -36.3196 -4489.71 17.3015 -27.5317 8.18233 -3484.7 ENERGY: 573 2432.6127 3600.6378 5829.5535 6.6200 -86871.2354 1081.6816 0.0000 0.0000 0.0000 -73920.1296 0.0000 -73920.1296 -73920.1296 0.0000 -4196.9798 -4132.9706 369451.9076 -4196.9798 -4132.9706 LINE MINIMIZER BRACKET: DX 0.000403434 0.000806868 DU -6.23546 17.3532 DUDX -27633.8 -3151.01 46089.6 PRESSURE: 574 -4438.52 -39.0386 -6.65289 -39.0386 -4494.43 20.8672 -6.65289 20.8672 -3506.21 GPRESSURE: 574 -4410.89 -47.6123 -14.0134 -41.879 -4457.42 22.4627 -20.9971 17.6488 -3479.3 ENERGY: 574 2397.8525 3581.5745 5830.4287 6.6058 -86827.8007 1073.7749 0.0000 0.0000 0.0000 -73937.5643 0.0000 -73937.5643 -73937.5643 0.0000 -4146.3847 -4115.8723 369451.9076 -4146.3847 -4115.8723 LINE MINIMIZER BRACKET: DX 8.06868e-05 0.000726182 DU -0.0814633 17.4347 DUDX -3151.01 1754.88 46089.6 PRESSURE: 575 -4436.89 -39.266 -6.44245 -39.266 -4492.32 21.0435 -6.44245 21.0435 -3505.27 GPRESSURE: 575 -4410.43 -47.8987 -13.8023 -42.0526 -4456.33 22.6296 -20.761 17.9708 -3479.11 ENERGY: 575 2397.0635 3581.0270 5830.4633 6.6054 -86826.2749 1073.5321 0.0000 0.0000 0.0000 -73937.5836 0.0000 -73937.5836 -73937.5836 0.0000 -4144.8290 -4115.2918 369451.9076 -4144.8290 -4115.2918 LINE MINIMIZER BRACKET: DX 5.50772e-05 2.56096e-05 DU -0.100765 0.0193016 DUDX -3151.01 197.394 1754.88 PRESSURE: 576 -4436.55 -39.3184 -6.39812 -39.3184 -4491.89 21.0816 -6.39812 21.0816 -3505.08 GPRESSURE: 576 -4410.34 -47.9635 -13.7584 -42.0938 -4456.1 22.6653 -20.7112 18.0397 -3479.09 ENERGY: 576 2396.8977 3580.9104 5830.4708 6.6053 -86825.9572 1073.4802 0.0000 0.0000 0.0000 -73937.5929 0.0000 -73937.5929 -73937.5929 0.0000 -4144.5073 -4115.1779 369451.9076 -4144.5073 -4115.1779 LINE MINIMIZER BRACKET: DX 4.95695e-05 5.50772e-06 DU -0.110047 0.00928252 DUDX -3151.01 -137.518 197.394 PRESSURE: 577 -4436.59 -39.3131 -6.40231 -39.3131 -4491.93 21.0784 -6.40231 21.0784 -3505.1 GPRESSURE: 577 -4410.35 -47.9569 -13.7625 -42.0898 -4456.13 22.6622 -20.716 18.0333 -3479.09 ENERGY: 577 2396.9142 3580.9220 5830.4700 6.6053 -86825.9897 1073.4853 0.0000 0.0000 0.0000 -73937.5928 0.0000 -73937.5928 -73937.5928 0.0000 -4144.5402 -4115.1901 369451.9076 -4144.5402 -4115.1901 LINE MINIMIZER BRACKET: DX 4.95695e-05 5.50772e-07 DU -0.110047 0.000128027 DUDX -3151.01 -137.518 -104.007 PRESSURE: 578 -4436.55 -39.3184 -6.39812 -39.3184 -4491.89 21.0816 -6.39812 21.0816 -3505.08 GPRESSURE: 578 -4410.34 -47.9635 -13.7584 -42.0938 -4456.1 22.6653 -20.7112 18.0397 -3479.09 ENERGY: 578 2396.8977 3580.9104 5830.4708 6.6053 -86825.9572 1073.4802 0.0000 0.0000 0.0000 -73937.5929 0.0000 -73937.5929 -73937.5929 0.0000 -4144.5073 -4115.1779 369451.9076 -4144.5073 -4115.1779 LINE MINIMIZER REDUCING GRADIENT FROM 51697.6 TO 51.6976 PRESSURE: 579 -4452.47 -40.3936 -7.26964 -40.3936 -4496.09 22.0122 -7.26964 22.0122 -3513.49 GPRESSURE: 579 -4415.77 -45.3679 -13.9441 -41.6843 -4458.07 25.0222 -20.8159 20.8387 -3484.56 ENERGY: 579 2396.9914 3584.8383 5829.8311 6.6131 -86848.4880 1075.2880 0.0000 0.0000 0.0000 -73954.9262 0.0000 -73954.9262 -73954.9262 0.0000 -4154.0194 -4119.4677 369451.9076 -4154.0194 -4119.4677 PRESSURE: 580 -4472.35 -41.4883 -8.06448 -41.4883 -4504.39 22.9967 -8.06448 22.9967 -3525.33 GPRESSURE: 580 -4421.55 -42.8272 -14.1073 -41.3421 -4460.42 27.3579 -20.9274 23.6561 -3490.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2400.9529 3590.4013 5829.2531 6.6257 -86871.5034 1077.6390 0.0000 0.0000 0.0000 -73966.6314 0.0000 -73966.6314 -73966.6314 0.0000 -4167.3576 -4124.1037 369451.9076 -4167.3576 -4124.1037 PRESSURE: 581 -4523.43 -43.4759 -9.5536 -43.4759 -4532.05 24.9781 -9.5536 24.9781 -3558.39 GPRESSURE: 581 -4433.56 -37.6838 -14.543 -40.635 -4465.05 31.8286 -21.3278 29.2037 -3501.94 ENERGY: 581 2420.4513 3606.4658 5828.2818 6.6655 -86918.2005 1084.0436 0.0000 0.0000 0.0000 -73972.2925 0.0000 -73972.2925 -73972.2925 0.0000 -4204.6233 -4133.5146 369451.9076 -4204.6233 -4133.5146 PRESSURE: 582 -4669.49 -47.0234 -11.8047 -47.0234 -4631.01 29.1743 -11.8047 29.1743 -3662.08 GPRESSURE: 582 -4457.83 -27.5615 -15.6324 -39.5512 -4473.19 40.1477 -22.6552 40.1876 -3525.41 ENERGY: 582 2505.8424 3658.5469 5827.0711 6.8035 -87014.1019 1104.2581 0.0000 0.0000 0.0000 -73911.5799 0.0000 -73911.5799 -73911.5799 0.0000 -4320.8592 -4152.1434 369451.9076 -4320.8592 -4152.1434 LINE MINIMIZER BRACKET: DX 0.000791666 0.00158333 DU -5.66105 60.7126 DUDX -21980.9 7940.51 68889.8 PRESSURE: 583 -4508.58 -42.8998 -9.18024 -42.8998 -4523.39 24.4564 -9.18024 24.4564 -3548.51 GPRESSURE: 583 -4430.39 -38.963 -14.4207 -40.7449 -4463.89 30.6803 -21.204 27.7536 -3498.92 ENERGY: 583 2413.8264 3601.5987 5828.5135 6.6531 -86905.8646 1082.1324 0.0000 0.0000 0.0000 -73973.1405 0.0000 -73973.1405 -73973.1405 0.0000 -4193.4931 -4131.0641 369451.9076 -4193.4931 -4131.0641 LINE MINIMIZER BRACKET: DX 0.000583393 0.000208273 DU -6.50904 0.847989 DUDX -21980.9 42.2353 7940.51 LINE MINIMIZER REDUCING GRADIENT FROM 54442.4 TO 54.4424 PRESSURE: 584 -4456.11 -42.6744 -10.3324 -42.6744 -4469.42 16.8322 -10.3324 16.8322 -3493.94 GPRESSURE: 584 -4420.98 -42.6857 -16.9217 -43.8656 -4453.03 25.8132 -24.9726 27.3107 -3484.82 ENERGY: 584 2395.1228 3596.6350 5827.3207 6.6944 -86917.4018 1088.5848 0.0000 0.0000 0.0000 -74003.0441 0.0000 -74003.0441 -74003.0441 0.0000 -4139.8232 -4119.6121 369451.9076 -4139.8232 -4119.6121 PRESSURE: 585 -4418.6 -41.8272 -11.447 -41.8272 -4430.53 9.3915 -11.447 9.3915 -3453.33 GPRESSURE: 585 -4411.54 -46.2493 -19.6738 -46.8733 -4442.1 20.8438 -28.9631 26.7713 -3471.13 ENERGY: 585 2391.0743 3597.7894 5826.3562 6.7550 -86929.9487 1097.4603 0.0000 0.0000 0.0000 -74010.5135 0.0000 -74010.5135 -74010.5135 0.0000 -4100.8227 -4108.2566 369451.9076 -4100.8227 -4108.2566 PRESSURE: 586 -4387.31 -38.6209 -13.5813 -38.6209 -4397.7 -5.54007 -13.5813 -5.54007 -3413.3 GPRESSURE: 586 -4391.38 -53.3179 -26.0712 -52.9647 -4419.38 9.92598 -37.7075 24.7736 -3444.28 ENERGY: 586 2427.0823 3618.4392 5825.1192 6.9334 -86957.9919 1123.2503 0.0000 0.0000 0.0000 -73957.1675 0.0000 -73957.1675 -73957.1675 0.0000 -4066.1040 -4085.0122 369451.9076 -4066.1040 -4085.0122 LINE MINIMIZER BRACKET: DX 0.000756665 0.00151333 DU -7.4694 53.346 DUDX -24784 5058.41 65855.3 PRESSURE: 587 -4423.9 -42.0103 -11.2636 -42.0103 -4436.12 10.6571 -11.2636 10.6571 -3459.18 GPRESSURE: 587 -4413.13 -45.6506 -19.1903 -46.3687 -4444.03 21.7105 -28.2717 26.8877 -3473.37 ENERGY: 587 2390.7293 3597.1636 5826.5035 6.7433 -86927.7470 1095.7787 0.0000 0.0000 0.0000 -74010.8286 0.0000 -74010.8286 -74010.8286 0.0000 -4106.3986 -4110.1750 369451.9076 -4106.3986 -4110.1750 LINE MINIMIZER BRACKET: DX 0.000628482 0.000128183 DU -7.78445 0.315051 DUDX -24784 -15.7762 5058.41 LINE MINIMIZER REDUCING GRADIENT FROM 57061.6 TO 57.0616 PRESSURE: 588 -4368.2 -29.3519 -16.4471 -29.3519 -4402.62 21.1722 -16.4471 21.1722 -3423.59 GPRESSURE: 588 -4392.32 -38.7097 -18.497 -36.075 -4431.6 28.556 -26.6369 33.765 -3452.8 ENERGY: 588 2381.6406 3588.4171 5825.3609 6.7608 -86941.7935 1102.7001 0.0000 0.0000 0.0000 -74036.9142 0.0000 -74036.9142 -74036.9142 0.0000 -4064.8021 -4092.2405 369451.9076 -4064.8021 -4092.2405 PRESSURE: 589 -4328.63 -15.3524 -21.4569 -15.3524 -4386.27 30.112 -21.4569 30.112 -3403.02 GPRESSURE: 589 -4372.18 -31.0511 -18.0725 -25.0475 -4420.56 33.8626 -25.2132 39.0564 -3433.51 ENERGY: 589 2394.7209 3586.9249 5824.4221 6.7846 -86956.7606 1112.2592 0.0000 0.0000 0.0000 -74031.6489 0.0000 -74031.6489 -74031.6489 0.0000 -4039.3077 -4075.4144 369451.9076 -4039.3077 -4075.4144 LINE MINIMIZER BRACKET: DX 0.0007291 0.0007291 DU -26.0856 5.26533 DUDX -57061.6 -14308.7 28739.2 PRESSURE: 590 -4353.27 -24.8852 -18.1127 -24.8852 -4395.37 24.2876 -18.1127 24.2876 -3415.09 GPRESSURE: 590 -4385.56 -36.2778 -18.3065 -32.529 -4427.87 30.4561 -26.1225 35.6635 -3446.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2383.5269 3587.1155 5825.0265 6.7680 -86946.6895 1105.5740 0.0000 0.0000 0.0000 -74038.6787 0.0000 -74038.6787 -74038.6787 0.0000 -4054.5782 -4086.5593 369451.9076 -4054.5782 -4086.5593 LINE MINIMIZER BRACKET: DX 0.000242273 0.000486827 DU -1.76448 7.02981 DUDX -14308.7 -44.8969 28739.2 LINE MINIMIZER REDUCING GRADIENT FROM 55561 TO 55.561 PRESSURE: 591 -4352.35 -29.2266 -26.1136 -29.2266 -4399 25.042 -26.1136 25.042 -3418.26 GPRESSURE: 591 -4379.69 -40.5808 -21.1966 -34.9425 -4422.61 27.3425 -27.8311 32.5254 -3436.71 ENERGY: 591 2386.4769 3582.5286 5824.4174 6.7503 -86963.7792 1108.4151 0.0000 0.0000 0.0000 -74055.1908 0.0000 -74055.1908 -74055.1908 0.0000 -4056.5364 -4079.6690 369451.9076 -4056.5364 -4079.6690 PRESSURE: 592 -4355.34 -33.449 -33.9988 -33.449 -4406.68 25.674 -33.9988 25.674 -3425.14 GPRESSURE: 592 -4373.92 -44.9005 -24.0943 -37.3682 -4417.45 24.1623 -29.5387 29.3011 -3427.43 ENERGY: 592 2394.7479 3579.6790 5823.8630 6.7367 -86981.0467 1111.8495 0.0000 0.0000 0.0000 -74064.1708 0.0000 -74064.1708 -74064.1708 0.0000 -4062.3896 -4072.9324 369451.9076 -4062.3896 -4072.9324 PRESSURE: 593 -4373.17 -41.5215 -49.6505 -41.5215 -4434.57 25.8268 -49.6505 25.8268 -3450.51 GPRESSURE: 593 -4362.73 -53.5829 -30.1794 -42.2618 -4407.79 16.8888 -33.1567 21.8755 -3410.11 ENERGY: 593 2427.2842 3579.2120 5822.9169 6.7213 -87016.4719 1120.5819 0.0000 0.0000 0.0000 -74059.7557 0.0000 -74059.7557 -74059.7557 0.0000 -4086.0824 -4060.2108 369451.9076 -4086.0824 -4060.2108 LINE MINIMIZER BRACKET: DX 0.000364176 0.000728352 DU -8.97998 4.41513 DUDX -35084 -14528.2 26877.6 PRESSURE: 594 -4359.88 -36.3924 -39.5546 -36.3924 -4414.65 25.8711 -39.5546 25.8711 -3432.4 GPRESSURE: 594 -4369.96 -47.9912 -26.2175 -39.1238 -4413.98 21.7085 -30.802 26.8046 -3421.2 ENERGY: 594 2403.7891 3578.7164 5823.5045 6.7294 -86993.4540 1114.6408 0.0000 0.0000 0.0000 -74066.0739 0.0000 -74066.0739 -74066.0739 0.0000 -4068.9755 -4068.3788 369451.9076 -4068.9755 -4068.3788 LINE MINIMIZER BRACKET: DX 0.000256961 0.000471391 DU -1.90307 6.3182 DUDX -14528.2 30.024 26877.6 LINE MINIMIZER REDUCING GRADIENT FROM 42241.4 TO 42.2414 PRESSURE: 595 -4368.25 -38.4202 -38.0457 -38.4202 -4422.92 25.1518 -38.0457 25.1518 -3439.29 GPRESSURE: 595 -4367.41 -49.3677 -24.9191 -39.1465 -4411.31 18.9331 -29.3628 25.7477 -3416.17 ENERGY: 595 2407.2598 3571.9731 5822.9180 6.7078 -87008.0749 1117.9867 0.0000 0.0000 0.0000 -74081.2295 0.0000 -74081.2295 -74081.2295 0.0000 -4076.8186 -4064.9622 369451.9076 -4076.8186 -4064.9622 PRESSURE: 596 -4379.56 -40.4624 -36.6069 -40.4624 -4434.1 24.5626 -36.6069 24.5626 -3449.05 GPRESSURE: 596 -4364.88 -50.8185 -23.748 -39.23 -4408.61 16.2412 -28.0451 24.7729 -3411.35 ENERGY: 596 2413.4633 3566.5223 5822.3787 6.6914 -87022.9041 1121.7451 0.0000 0.0000 0.0000 -74092.1034 0.0000 -74092.1034 -74092.1034 0.0000 -4087.5709 -4061.6133 369451.9076 -4087.5709 -4061.6133 PRESSURE: 597 -4410.99 -44.6501 -33.5932 -44.6501 -4465.28 23.6453 -33.5932 23.6453 -3476.71 GPRESSURE: 597 -4359.86 -53.9824 -21.4153 -39.6359 -4403.13 11.0134 -25.4198 22.9157 -3401.89 ENERGY: 597 2434.1315 3559.4907 5821.4414 6.6742 -87053.0877 1130.5438 0.0000 0.0000 0.0000 -74100.8061 0.0000 -74100.8061 -74100.8061 0.0000 -4117.6630 -4054.9589 369451.9076 -4117.6630 -4054.9589 PRESSURE: 598 -4508.54 -52.93 -27.6011 -52.93 -4562.36 22.7395 -27.6011 22.7395 -3564.55 GPRESSURE: 598 -4349.34 -60.8353 -17.4723 -40.8475 -4391.26 1.07466 -20.9022 19.4793 -3383.65 ENERGY: 598 2509.1204 3560.8380 5820.1297 6.7020 -87115.4522 1153.6231 0.0000 0.0000 0.0000 -74065.0391 0.0000 -74065.0391 -74065.0391 0.0000 -4211.8181 -4041.4181 369451.9076 -4211.8181 -4041.4181 LINE MINIMIZER BRACKET: DX 0.000817308 0.00163462 DU -8.70271 35.767 DUDX -21167.8 152.202 43787.6 PRESSURE: 599 -4407.34 -44.2525 -33.9011 -44.2525 -4461.62 23.7196 -33.9011 23.7196 -3473.45 GPRESSURE: 599 -4360.38 -53.679 -21.6466 -39.6098 -4403.66 11.5256 -25.6788 23.0939 -3402.82 ENERGY: 599 2431.5659 3559.9621 5821.5266 6.6750 -87050.0350 1129.5850 0.0000 0.0000 0.0000 -74100.7204 0.0000 -74100.7204 -74100.7204 0.0000 -4114.1372 -4055.6190 369451.9076 -4114.1372 -4055.6190 LINE MINIMIZER BRACKET: DX 8.17308e-05 0.00163462 DU -0.0857198 35.767 DUDX -1992.6 152.202 43787.6 PRESSURE: 600 -4410.63 -44.6101 -33.6333 -44.6101 -4464.92 23.6557 -33.6333 23.6557 -3476.38 GPRESSURE: 600 -4359.91 -53.9518 -21.4472 -39.6324 -4403.19 11.0682 -25.456 22.9362 -3401.99 TIMING: 600 CPU: 84.8191, 0.135324/step Wall: 84.8191, 0.135324/step, 0.127806 hours remaining, 2576.347656 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 2433.8700 3559.5356 5821.4498 6.6742 -87052.7861 1130.4471 0.0000 0.0000 0.0000 -74100.8094 0.0000 -74100.8094 -74100.8094 0.0000 -4117.3094 -4055.0294 369451.9076 -4117.3094 -4055.0294 LINE MINIMIZER BRACKET: DX 7.35577e-05 8.17308e-06 DU -0.0890184 0.00329863 DUDX -1992.6 -62.4808 152.202 PRESSURE: 601 -4410.66 -44.6167 -33.6302 -44.6167 -4464.96 23.6552 -33.6302 23.6552 -3476.41 GPRESSURE: 601 -4359.9 -53.9571 -21.4449 -39.6355 -4403.19 11.0634 -25.4533 22.9346 -3401.98 ENERGY: 601 2433.8961 3559.5311 5821.4490 6.6742 -87052.8160 1130.4568 0.0000 0.0000 0.0000 -74100.8089 0.0000 -74100.8089 -74100.8089 0.0000 -4117.3445 -4055.0222 369451.9076 -4117.3445 -4055.0222 LINE MINIMIZER BRACKET: DX 7.35577e-05 8.17308e-07 DU -0.0890184 0.000505107 DUDX -1992.6 -62.4808 -41.038 PRESSURE: 602 -4410.63 -44.6101 -33.6333 -44.6101 -4464.92 23.6557 -33.6333 23.6557 -3476.38 GPRESSURE: 602 -4359.91 -53.9518 -21.4472 -39.6324 -4403.19 11.0682 -25.456 22.9362 -3401.99 ENERGY: 602 2433.8700 3559.5356 5821.4498 6.6742 -87052.7861 1130.4471 0.0000 0.0000 0.0000 -74100.8094 0.0000 -74100.8094 -74100.8094 0.0000 -4117.3094 -4055.0294 369451.9076 -4117.3094 -4055.0294 LINE MINIMIZER REDUCING GRADIENT FROM 60888.9 TO 60.8889 PRESSURE: 603 -4404.09 -42.824 -35.0174 -42.824 -4475.9 28.8118 -35.0174 28.8118 -3470.2 GPRESSURE: 603 -4363.93 -56.0154 -28.9404 -41.5111 -4410.06 13.6954 -33.4065 26.485 -3399.68 ENERGY: 603 2425.0387 3549.8052 5820.1344 6.6693 -87070.7107 1139.8408 0.0000 0.0000 0.0000 -74129.2223 0.0000 -74129.2223 -74129.2223 0.0000 -4116.7313 -4057.8890 369451.9076 -4116.7313 -4057.8890 PRESSURE: 604 -4414.45 -40.6126 -36.4941 -40.6126 -4503.09 33.8793 -36.4941 33.8793 -3479.25 GPRESSURE: 604 -4368.2 -58.3525 -36.7867 -43.6242 -4416.84 16.2989 -41.6746 30.0224 -3398.05 ENERGY: 604 2431.9976 3547.0683 5819.0621 6.6748 -87089.6408 1151.7039 0.0000 0.0000 0.0000 -74133.1341 0.0000 -74133.1341 -74133.1341 0.0000 -4132.2658 -4061.0323 369451.9076 -4132.2658 -4061.0323 PRESSURE: 605 -4485.32 -35.3826 -39.6713 -35.3826 -4606.13 43.852 -39.6713 43.852 -3542.49 GPRESSURE: 605 -4376.73 -64.1992 -53.6639 -48.95 -4429.97 21.5791 -59.3074 37.162 -3396.22 ENERGY: 605 2494.4681 3562.4045 5817.6294 6.7174 -87130.6991 1183.5557 0.0000 0.0000 0.0000 -74065.9240 0.0000 -74065.9240 -74065.9240 0.0000 -4211.3100 -4067.6418 369451.9076 -4211.3100 -4067.6418 LINE MINIMIZER BRACKET: DX 0.00066603 0.00133206 DU -3.91178 67.2101 DUDX -24360.7 12647.7 88868.6 PRESSURE: 606 -4409.06 -41.3311 -36.0113 -41.3311 -4491.93 32.1517 -36.0113 32.1517 -3474.42 GPRESSURE: 606 -4366.77 -57.4373 -34.0946 -42.7925 -4414.49 15.4066 -38.8436 28.8079 -3398.5 ENERGY: 606 2427.8324 3547.2183 5819.4011 6.6717 -87083.0467 1147.3655 0.0000 0.0000 0.0000 -74134.5576 0.0000 -74134.5576 -74134.5576 0.0000 -4125.1400 -4059.9186 369451.9076 -4125.1400 -4059.9186 LINE MINIMIZER BRACKET: DX 0.000438619 0.000227411 DU -5.33526 1.42348 DUDX -24360.7 -54.9375 12647.7 LINE MINIMIZER REDUCING GRADIENT FROM 57458.5 TO 57.4585 PRESSURE: 607 -4364.54 -38.4081 -34.4089 -38.4081 -4481.82 28.0004 -34.4089 28.0004 -3459.7 GPRESSURE: 607 -4346.18 -53.3809 -35.1811 -40.9302 -4423.83 7.12156 -40.1094 23.9243 -3410.4 ENERGY: 607 2415.0643 3544.6423 5818.0255 6.6635 -87099.5188 1156.7521 0.0000 0.0000 0.0000 -74158.3710 0.0000 -74158.3710 -74158.3710 0.0000 -4102.0188 -4060.1365 369451.9076 -4102.0188 -4060.1365 PRESSURE: 608 -4337.53 -35.4054 -32.8255 -35.4054 -4488.16 23.7538 -32.8255 23.7538 -3459.68 GPRESSURE: 608 -4326.82 -50.0338 -36.4376 -39.7232 -4433.93 -1.2965 -41.5177 18.9671 -3423.21 ENERGY: 608 2425.0652 3548.5826 5816.8581 6.6617 -87116.9890 1168.6272 0.0000 0.0000 0.0000 -74151.1943 0.0000 -74151.1943 -74151.1943 0.0000 -4095.1211 -4061.3212 369451.9076 -4095.1211 -4061.3212 LINE MINIMIZER BRACKET: DX 0.000683778 0.000683778 DU -23.8134 7.17667 DUDX -57458.5 -12158.8 33318.9 PRESSURE: 609 -4355.52 -37.5696 -33.9504 -37.5696 -4481.91 26.9029 -33.9504 26.9029 -3458.26 GPRESSURE: 609 -4340.81 -52.3729 -35.4686 -40.5021 -4426.48 4.90933 -40.4434 22.6329 -3413.76 ENERGY: 609 2415.5143 3545.0595 5817.6918 6.6624 -87104.0907 1159.6876 0.0000 0.0000 0.0000 -74159.4751 0.0000 -74159.4751 -74159.4751 0.0000 -4098.5626 -4060.3482 369451.9076 -4098.5626 -4060.3482 LINE MINIMIZER BRACKET: DX 0.000183494 0.000500284 DU -1.10412 8.28079 DUDX -12158.8 20.602 33318.9 LINE MINIMIZER REDUCING GRADIENT FROM 48928.1 TO 48.9281 PRESSURE: 610 -4365.13 -46.5159 -33.8953 -46.5159 -4484.69 30.8945 -33.8953 30.8945 -3457.35 GPRESSURE: 610 -4348.53 -57.5847 -34.9961 -46.1652 -4435.21 7.69418 -40.1879 27.7544 -3419.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2412.2522 3547.3102 5817.0267 6.6637 -87122.1053 1164.3739 0.0000 0.0000 0.0000 -74174.4787 0.0000 -74174.4787 -74174.4787 0.0000 -4102.3911 -4067.7428 369451.9076 -4102.3911 -4067.7428 PRESSURE: 611 -4378.1 -55.437 -34.0008 -55.437 -4490.85 34.8503 -34.0008 34.8503 -3459.69 GPRESSURE: 611 -4356.21 -62.8865 -34.6696 -51.9232 -4443.99 10.471 -40.0857 32.886 -3425.49 ENERGY: 611 2412.8568 3551.0463 5816.4032 6.6711 -87140.3116 1169.5670 0.0000 0.0000 0.0000 -74183.7672 0.0000 -74183.7672 -74183.7672 0.0000 -4109.5451 -4075.2299 369451.9076 -4109.5451 -4075.2299 PRESSURE: 612 -4414.27 -73.2394 -34.4208 -73.2394 -4513.06 42.706 -34.4208 42.706 -3473.68 GPRESSURE: 612 -4371.58 -73.8174 -34.1898 -63.79 -4461.52 16.0463 -40.0709 43.2413 -3437.88 ENERGY: 612 2425.6511 3562.9770 5815.2815 6.7045 -87177.2005 1181.5353 0.0000 0.0000 0.0000 -74185.0511 0.0000 -74185.0511 -74185.0511 0.0000 -4133.6717 -4090.3273 369451.9076 -4133.6717 -4090.3273 PRESSURE: 613 -4527.81 -109.048 -36.633 -109.048 -4597.52 57.6238 -36.633 57.6238 -3539.55 GPRESSURE: 613 -4402.58 -97.4218 -34.5235 -89.337 -4496.66 26.7737 -41.3726 63.7131 -3464.83 ENERGY: 613 2497.6993 3604.6891 5813.5368 6.8467 -87253.7085 1212.3063 0.0000 0.0000 0.0000 -74118.6303 0.0000 -74118.6303 -74118.6303 0.0000 -4221.6257 -4121.3555 369451.9076 -4221.6257 -4121.3555 LINE MINIMIZER BRACKET: DX 0.000727622 0.00145524 DU -1.2839 66.4208 DUDX -17602.3 13860.4 77667 PRESSURE: 614 -4396.52 -65.3556 -34.1898 -65.3556 -4501.61 39.2468 -34.1898 39.2468 -3465.95 GPRESSURE: 614 -4364.74 -68.9175 -34.3621 -58.4706 -4453.79 13.5866 -40.0343 38.6489 -3432.33 ENERGY: 614 2418.0704 3556.9515 5815.7584 6.6867 -87160.7629 1175.9609 0.0000 0.0000 0.0000 -74187.3350 0.0000 -74187.3350 -74187.3350 0.0000 -4121.3628 -4083.6203 369451.9076 -4121.3628 -4083.6203 LINE MINIMIZER BRACKET: DX 0.000404896 0.000322726 DU -3.56781 2.28391 DUDX -17602.3 -118.195 13860.4 PRESSURE: 615 -4398.15 -66.1391 -34.1963 -66.1391 -4502.65 39.5922 -34.1963 39.5922 -3466.61 GPRESSURE: 615 -4365.39 -69.3979 -34.3293 -58.9921 -4454.57 13.8318 -40.0214 39.1068 -3432.87 ENERGY: 615 2418.6917 3557.5014 5815.7093 6.6882 -87162.3892 1176.4990 0.0000 0.0000 0.0000 -74187.2995 0.0000 -74187.2995 -74187.2995 0.0000 -4122.4660 -4084.2782 369451.9076 -4122.4660 -4084.2782 LINE MINIMIZER BRACKET: DX 0.000404896 3.22726e-05 DU -3.56781 0.0354392 DUDX -17602.3 -118.195 1277.61 PRESSURE: 616 -4396.67 -65.4329 -34.1913 -65.4329 -4501.71 39.2768 -34.1913 39.2768 -3466.01 GPRESSURE: 616 -4364.79 -68.9645 -34.3594 -58.5217 -4453.86 13.6068 -40.034 38.6899 -3432.38 ENERGY: 616 2418.1311 3557.0060 5815.7535 6.6868 -87160.9182 1176.0145 0.0000 0.0000 0.0000 -74187.3262 0.0000 -74187.3262 -74187.3262 0.0000 -4121.4644 -4083.6784 369451.9076 -4121.4644 -4083.6784 LINE MINIMIZER BRACKET: DX 0.000404896 3.22726e-06 DU -3.56781 0.00876023 DUDX -17602.3 -118.195 21.3836 LINE MINIMIZER REDUCING GRADIENT FROM 51485.6 TO 51.4856 PRESSURE: 617 -4421.39 -70.3484 -37.0605 -70.3484 -4517.49 29.5203 -37.0605 29.5203 -3460.25 GPRESSURE: 617 -4363.52 -74.2434 -39.6405 -61.7901 -4452.96 10.9647 -46.8027 33.7998 -3413.53 ENERGY: 617 2418.9459 3569.8002 5814.4307 6.7446 -87210.3479 1186.8333 0.0000 0.0000 0.0000 -74213.5932 0.0000 -74213.5932 -74213.5932 0.0000 -4133.0412 -4076.6675 369451.9076 -4133.0412 -4076.6675 PRESSURE: 618 -4459.42 -75.1706 -40.2439 -75.1706 -4546.23 19.5684 -40.2439 19.5684 -3468.02 GPRESSURE: 618 -4361.7 -79.9769 -45.2332 -65.4983 -4451.41 8.3301 -53.9611 28.8495 -3395.35 ENERGY: 618 2432.4419 3587.3878 5813.2603 6.8317 -87260.7323 1199.8946 0.0000 0.0000 0.0000 -74220.9160 0.0000 -74220.9160 -74220.9160 0.0000 -4157.8881 -4069.4851 369451.9076 -4157.8881 -4069.4851 PRESSURE: 619 -4574.52 -84.4164 -47.1198 -84.4164 -4642.99 -0.485739 -47.1198 -0.485739 -3523.85 GPRESSURE: 619 -4355.4 -92.7321 -56.9686 -74.0972 -4446.55 3.50948 -69.0101 19.2748 -3360.7 ENERGY: 619 2498.0829 3636.9069 5811.3804 7.0944 -87364.5745 1233.3641 0.0000 0.0000 0.0000 -74177.7458 0.0000 -74177.7458 -74177.7458 0.0000 -4247.1189 -4054.2181 369451.9076 -4247.1189 -4054.2181 LINE MINIMIZER BRACKET: DX 0.000695767 0.00139153 DU -7.32275 43.1701 DUDX -24328.5 3136.46 59560.8 PRESSURE: 620 -4454.39 -74.6151 -39.865 -74.6151 -4542.3 20.723 -39.865 20.723 -3466.45 GPRESSURE: 620 -4361.95 -79.2887 -44.5761 -65.0427 -4451.64 8.63247 -53.1225 29.4224 -3397.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2430.2448 3585.1255 5813.3868 6.8202 -87254.9119 1198.2768 0.0000 0.0000 0.0000 -74221.0577 0.0000 -74221.0577 -74221.0577 0.0000 -4154.3778 -4070.3347 369451.9076 -4154.3778 -4070.3347 LINE MINIMIZER BRACKET: DX 0.000615896 7.98702e-05 DU -7.4645 0.141745 DUDX -24328.5 -36.0233 3136.46 LINE MINIMIZER REDUCING GRADIENT FROM 53539.1 TO 53.5391 PRESSURE: 621 -4397.22 -67.1748 -28.9939 -67.1748 -4501.17 4.51954 -28.9939 4.51954 -3435.42 GPRESSURE: 621 -4339.18 -76.335 -34.2883 -62.6717 -4439.55 -0.176093 -44.8848 16.6069 -3391.22 ENERGY: 621 2418.7515 3592.9807 5812.0234 6.8806 -87288.3642 1210.5116 0.0000 0.0000 0.0000 -74247.2165 0.0000 -74247.2165 -74247.2165 0.0000 -4111.2705 -4056.6513 369451.9076 -4111.2705 -4056.6513 PRESSURE: 622 -4353.74 -59.1685 -18.1084 -59.1685 -4474.21 -12.0964 -18.1084 -12.0964 -3417.46 GPRESSURE: 622 -4316.03 -73.2951 -24.0981 -60.1784 -4427.48 -9.16886 -36.7758 3.60918 -3385.22 ENERGY: 622 2420.9174 3605.5948 5810.8166 6.9492 -87322.7533 1225.1510 0.0000 0.0000 0.0000 -74253.3243 0.0000 -74253.3243 -74253.3243 0.0000 -4081.8014 -4042.9078 369451.9076 -4081.8014 -4042.9078 PRESSURE: 623 -4306.62 -41.9512 3.52871 -41.9512 -4461.58 -45.8104 3.52871 -45.8104 -3420.36 GPRESSURE: 623 -4267.06 -67.4705 -4.20719 -55.2993 -4401.96 -27.0075 -21.0834 -22.1657 -3373.42 ENERGY: 623 2466.6414 3645.0516 5808.8701 7.1109 -87394.0433 1262.3818 0.0000 0.0000 0.0000 -74203.9874 0.0000 -74203.9874 -74203.9874 0.0000 -4062.8536 -4014.1428 369451.9076 -4062.8536 -4014.1428 LINE MINIMIZER BRACKET: DX 0.00067437 0.00134874 DU -6.10785 49.3369 DUDX -23861.4 6094.83 67453.8 PRESSURE: 624 -4361.47 -60.7924 -20.2792 -60.7924 -4478.44 -8.7476 -20.2792 -8.7476 -3419.97 GPRESSURE: 624 -4320.81 -73.8809 -26.1178 -60.6619 -4429.85 -7.3729 -38.3744 6.21206 -3386.36 ENERGY: 624 2419.3814 3602.6760 5811.0467 6.9347 -87315.7531 1222.0055 0.0000 0.0000 0.0000 -74253.7088 0.0000 -74253.7088 -74253.7088 0.0000 -4086.6309 -4045.6757 369451.9076 -4086.6309 -4045.6757 LINE MINIMIZER BRACKET: DX 0.000538738 0.000135632 DU -6.49234 0.384489 DUDX -23861.4 40.6423 6094.83 LINE MINIMIZER REDUCING GRADIENT FROM 60588.5 TO 60.5885 PRESSURE: 625 -4301.59 -72.082 -32.5537 -72.082 -4406.75 4.6518 -32.5537 4.6518 -3364.88 GPRESSURE: 625 -4315.23 -81.4159 -33.2467 -70.841 -4413.53 7.40944 -45.9862 20.7749 -3376.38 ENERGY: 625 2403.9854 3604.0682 5809.7399 6.9178 -87340.9744 1237.7638 0.0000 0.0000 0.0000 -74278.4991 0.0000 -74278.4991 -74278.4991 0.0000 -4024.4058 -4035.0468 369451.9076 -4024.4058 -4035.0468 PRESSURE: 626 -4258 -82.1765 -44.8176 -82.1765 -4351.34 17.8189 -44.8176 17.8189 -3324.53 GPRESSURE: 626 -4309.68 -88.2502 -40.4149 -80.36 -4397.52 22.0404 -53.6928 35.3068 -3366.69 ENERGY: 626 2406.7490 3611.7674 5808.6210 6.9090 -87367.1099 1256.2940 0.0000 0.0000 0.0000 -74276.7694 0.0000 -74276.7694 -74276.7694 0.0000 -3977.9551 -4024.6294 369451.9076 -3977.9551 -4024.6294 LINE MINIMIZER BRACKET: DX 0.000626677 0.000626677 DU -24.7903 1.72971 DUDX -60588.5 -18397.8 24007 PRESSURE: 627 -4280.68 -76.5675 -37.9006 -76.5675 -4380.72 10.401 -37.9006 10.401 -3345.57 GPRESSURE: 627 -4312.86 -84.4193 -36.3709 -75.0111 -4406.59 13.7802 -49.3413 27.0911 -3372.17 ENERGY: 627 2402.9618 3606.6379 5809.2304 6.9130 -87352.2630 1245.4670 0.0000 0.0000 0.0000 -74281.0529 0.0000 -74281.0529 -74281.0529 0.0000 -4002.3230 -4030.5427 369451.9076 -4002.3230 -4030.5427 LINE MINIMIZER BRACKET: DX 0.000272462 0.000354215 DU -2.55381 4.28352 DUDX -18397.8 0.405277 24007 LINE MINIMIZER REDUCING GRADIENT FROM 42442.8 TO 42.4428 PRESSURE: 628 -4265.8 -80.822 -39.7895 -80.822 -4366.89 5.78334 -39.7895 5.78334 -3327.67 GPRESSURE: 628 -4302.38 -85.5629 -35.156 -77.1156 -4403.17 9.14975 -47.5249 22.2523 -3362.35 ENERGY: 628 2400.4576 3603.2781 5808.6506 6.8664 -87365.7664 1252.5333 0.0000 0.0000 0.0000 -74293.9805 0.0000 -74293.9805 -74293.9805 0.0000 -3986.7871 -4022.6296 369451.9076 -3986.7871 -4022.6296 PRESSURE: 629 -4253.97 -85.0698 -41.6459 -85.0698 -4355.82 1.0815 -41.6459 1.0815 -3312.73 GPRESSURE: 629 -4291.95 -86.7343 -33.9825 -79.2355 -4399.68 4.48203 -45.7488 17.414 -3352.82 ENERGY: 629 2401.7549 3601.2097 5808.1069 6.8291 -87379.4200 1260.0466 0.0000 0.0000 0.0000 -74301.4727 0.0000 -74301.4727 -74301.4727 0.0000 -3974.1744 -4014.8159 369451.9076 -3974.1744 -4014.8159 PRESSURE: 630 -4239.27 -93.7137 -45.0297 -93.7137 -4341.92 -8.5533 -45.0297 -8.5533 -3291.76 GPRESSURE: 630 -4271.08 -89.3144 -31.5191 -83.7462 -4392.5 -4.92648 -42.1022 7.7567 -3334.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2415.7340 3600.9522 5807.1284 6.7822 -87407.1583 1276.4687 0.0000 0.0000 0.0000 -74300.0929 0.0000 -74300.0929 -74300.0929 0.0000 -3957.6507 -3999.4093 369451.9076 -3957.6507 -3999.4093 LINE MINIMIZER BRACKET: DX 0.000369524 0.000739047 DU -7.49217 1.37985 DUDX -27742.2 -13024 16505.3 PRESSURE: 631 -4246.2 -88.8454 -43.1882 -88.8454 -4348.48 -3.10049 -43.1882 -3.10049 -3302.19 GPRESSURE: 631 -4282.96 -87.8316 -32.9352 -81.1794 -4396.66 0.373059 -44.1811 13.1814 -3344.81 ENERGY: 631 2406.0013 3600.4604 5807.6612 6.8041 -87391.5699 1266.9949 0.0000 0.0000 0.0000 -74303.6480 0.0000 -74303.6480 -74303.6480 0.0000 -3965.6193 -4008.1405 369451.9076 -3965.6193 -4008.1405 LINE MINIMIZER BRACKET: DX 0.000323192 0.000415855 DU -2.17534 3.55519 DUDX -13024 -128.347 16505.3 PRESSURE: 632 -4245.31 -89.3447 -43.3824 -89.3447 -4347.63 -3.63807 -43.3824 -3.63807 -3300.95 GPRESSURE: 632 -4281.75 -87.9913 -32.799 -81.4469 -4396.21 -0.152274 -43.9779 12.641 -3343.75 ENERGY: 632 2406.7584 3600.4358 5807.6058 6.8014 -87393.0924 1267.9150 0.0000 0.0000 0.0000 -74303.5759 0.0000 -74303.5759 -74303.5759 0.0000 -3964.6283 -4007.2349 369451.9076 -3964.6283 -4007.2349 LINE MINIMIZER BRACKET: DX 0.000323192 4.15855e-05 DU -2.17534 0.0720996 DUDX -13024 -128.347 1532.75 PRESSURE: 633 -4246.1 -88.8916 -43.2115 -88.8916 -4348.38 -3.14929 -43.2115 -3.14929 -3302.06 GPRESSURE: 633 -4282.83 -87.8441 -32.9247 -81.203 -4396.61 0.325448 -44.1642 13.1328 -3344.7 ENERGY: 633 2406.0749 3600.4572 5807.6556 6.8038 -87391.7181 1267.0866 0.0000 0.0000 0.0000 -74303.6400 0.0000 -74303.6400 -74303.6400 0.0000 -3965.5143 -4008.0456 369451.9076 -3965.5143 -4008.0456 LINE MINIMIZER BRACKET: DX 0.000323192 4.15855e-06 DU -2.17534 0.00809167 DUDX -13024 -128.347 37.7995 LINE MINIMIZER REDUCING GRADIENT FROM 44137.2 TO 44.1372 PRESSURE: 634 -4258.49 -87.415 -40.3109 -87.415 -4353.38 -5.05804 -40.3109 -5.05804 -3310 GPRESSURE: 634 -4281.79 -87.6642 -30.2154 -81.6133 -4389.7 -0.276169 -40.6632 11.1493 -3340.9 ENERGY: 634 2409.3340 3595.7715 5807.0453 6.7746 -87410.3675 1274.5871 0.0000 0.0000 0.0000 -74316.8551 0.0000 -74316.8551 -74316.8551 0.0000 -3973.9604 -4004.1309 369451.9076 -3973.9604 -4004.1309 PRESSURE: 635 -4273.97 -86.0493 -37.5875 -86.0493 -4361.17 -6.9608 -37.5875 -6.9608 -3320.79 GPRESSURE: 635 -4280.88 -87.6354 -27.6666 -82.1892 -4382.68 -0.843369 -37.3258 9.2123 -3337.32 ENERGY: 635 2415.6249 3592.2978 5806.4722 6.7540 -87429.1875 1282.5201 0.0000 0.0000 0.0000 -74325.5185 0.0000 -74325.5185 -74325.5185 0.0000 -3985.3121 -4000.2928 369451.9076 -3985.3121 -4000.2928 PRESSURE: 636 -4314.16 -83.0695 -32.3012 -83.0695 -4385.62 -10.8185 -32.3012 -10.8185 -3350.74 GPRESSURE: 636 -4279.44 -87.5113 -22.6536 -83.2826 -4368.8 -1.94337 -30.7243 5.41044 -3330.65 ENERGY: 636 2437.3489 3588.9803 5805.4370 6.7387 -87467.4795 1299.7294 0.0000 0.0000 0.0000 -74329.2452 0.0000 -74329.2452 -74329.2452 0.0000 -4016.8417 -3992.9647 369451.9076 -4016.8417 -3992.9647 PRESSURE: 637 -4430.46 -77.3854 -22.2927 -77.3854 -4468.13 -18.7268 -22.2927 -18.7268 -3443.47 GPRESSURE: 637 -4276.8 -88.2341 -12.8052 -86.4826 -4339.77 -4.11896 -17.7028 -1.94271 -3318.68 ENERGY: 637 2517.8600 3596.8039 5803.8090 6.8115 -87545.7963 1339.8837 0.0000 0.0000 0.0000 -74280.6283 0.0000 -74280.6283 -74280.6283 0.0000 -4114.0203 -3978.4167 369451.9076 -4114.0203 -3978.4167 LINE MINIMIZER BRACKET: DX 0.00070669 0.00141338 DU -3.72674 48.617 DUDX -18251.3 7877.17 61198.3 PRESSURE: 638 -4300.83 -84.0102 -33.8389 -84.0102 -4377.14 -9.69585 -33.8389 -9.69585 -3340.52 GPRESSURE: 638 -4279.82 -87.5735 -24.1181 -82.9779 -4373.02 -1.65878 -32.6696 6.49944 -3332.5 ENERGY: 638 2429.5592 3589.4669 5805.7315 6.7397 -87455.9187 1294.3833 0.0000 0.0000 0.0000 -74330.0381 0.0000 -74330.0381 -74330.0381 0.0000 -4006.1659 -3995.1157 369451.9076 -4006.1659 -3995.1157 LINE MINIMIZER BRACKET: DX 0.000495039 0.000211651 DU -4.51961 0.792867 DUDX -18251.3 20.7761 7877.17 LINE MINIMIZER REDUCING GRADIENT FROM 53090.1 TO 53.0901 PRESSURE: 639 -4308.36 -82.2595 -34.9739 -82.2595 -4390.47 6.04813 -34.9739 6.04813 -3364.83 GPRESSURE: 639 -4269.22 -90.0823 -30.336 -84.8845 -4358.04 11.9169 -37.1279 18.5236 -3326.75 ENERGY: 639 2435.9964 3577.9813 5804.3577 6.7201 -87490.6147 1311.6104 0.0000 0.0000 0.0000 -74353.9488 0.0000 -74353.9488 -74353.9488 0.0000 -4021.2224 -3984.6671 369451.9076 -4021.2224 -3984.6671 PRESSURE: 640 -4330.19 -80.0751 -36.3341 -80.0751 -4417.64 21.7867 -36.3341 21.7867 -3401.74 GPRESSURE: 640 -4258.77 -92.3431 -36.5449 -86.5676 -4343.08 25.5171 -41.5742 30.551 -3320.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2456.1056 3571.2848 5803.1474 6.7098 -87525.9367 1331.0040 0.0000 0.0000 0.0000 -74357.6852 0.0000 -74357.6852 -74357.6852 0.0000 -4049.8556 -3974.2255 369451.9076 -4049.8556 -3974.2255 PRESSURE: 641 -4416.09 -74.2635 -40.1691 -74.2635 -4512.75 53.3097 -40.1691 53.3097 -3513.8 GPRESSURE: 641 -4237.43 -96.0038 -49.2151 -89.1204 -4312.44 52.7597 -50.6875 54.5634 -3308.93 ENERGY: 641 2538.2933 3572.1805 5801.2110 6.7173 -87598.5196 1376.7891 0.0000 0.0000 0.0000 -74303.3283 0.0000 -74303.3283 -74303.3283 0.0000 -4147.5476 -3952.9334 369451.9076 -4147.5476 -3952.9334 LINE MINIMIZER BRACKET: DX 0.000637421 0.00127484 DU -3.73631 54.3568 DUDX -21705.7 10114.1 75563.3 PRESSURE: 642 -4321.75 -80.8501 -35.8754 -80.8501 -4407.6 16.83 -35.8754 16.83 -3388.69 GPRESSURE: 642 -4262.08 -91.6909 -34.5786 -86.0928 -4347.87 21.2351 -40.1669 26.77 -3322.71 ENERGY: 642 2448.2490 3572.8877 5803.5129 6.7121 -87514.7056 1324.6237 0.0000 0.0000 0.0000 -74358.7202 0.0000 -74358.7202 -74358.7202 0.0000 -4039.3472 -3977.5530 369451.9076 -4039.3472 -3977.5530 LINE MINIMIZER BRACKET: DX 0.000435648 0.000201773 DU -4.77135 1.03504 DUDX -21705.7 -13.4948 10114.1 LINE MINIMIZER REDUCING GRADIENT FROM 53877.7 TO 53.8777 PRESSURE: 643 -4301.17 -88.5077 -37.9784 -88.5077 -4407.2 14.2598 -37.9784 14.2598 -3378.88 GPRESSURE: 643 -4250.58 -100.32 -38.1532 -92.8194 -4352.3 13.1156 -43.4947 17.1677 -3318.23 ENERGY: 643 2443.4241 3561.2595 5801.9593 6.6837 -87536.7648 1341.3484 0.0000 0.0000 0.0000 -74382.0899 0.0000 -74382.0899 -74382.0899 0.0000 -4029.0834 -3973.7031 369451.9076 -4029.0834 -3973.7031 PRESSURE: 644 -4294.89 -95.8129 -40.2398 -95.8129 -4420.76 11.5125 -40.2398 11.5125 -3382.75 GPRESSURE: 644 -4239 -108.843 -41.7978 -99.3904 -4356.46 4.89949 -46.9362 7.43953 -3314.15 ENERGY: 644 2453.0427 3554.6055 5800.5533 6.6669 -87559.3479 1360.2655 0.0000 0.0000 0.0000 -74384.2141 0.0000 -74384.2141 -74384.2141 0.0000 -4032.8025 -3969.8702 369451.9076 -4032.8025 -3969.8702 PRESSURE: 645 -4325.56 -109.451 -45.0668 -109.451 -4490 5.43129 -45.0668 5.43129 -3431.78 GPRESSURE: 645 -4215.7 -125.684 -48.9531 -112.095 -4364.25 -11.9289 -53.797 -12.4806 -3307.35 ENERGY: 645 2516.1753 3556.1777 5798.1823 6.6685 -87606.6915 1405.1661 0.0000 0.0000 0.0000 -74324.3215 0.0000 -74324.3215 -74324.3215 0.0000 -4082.4450 -3962.4356 369451.9076 -4082.4450 -3962.4356 LINE MINIMIZER BRACKET: DX 0.00062856 0.00125712 DU -2.12417 59.8926 DUDX -20390.3 13381.1 82359.6 PRESSURE: 646 -4295.76 -92.9876 -39.3129 -92.9876 -4413.8 12.6539 -39.3129 12.6539 -3379.6 GPRESSURE: 646 -4243.72 -105.503 -40.3358 -96.8337 -4354.95 8.21465 -45.5456 11.366 -3315.77 ENERGY: 646 2447.4649 3556.6658 5801.0968 6.6722 -87550.3412 1352.4440 0.0000 0.0000 0.0000 -74385.9975 0.0000 -74385.9975 -74385.9975 0.0000 -4029.7210 -3971.4806 369451.9076 -4029.7210 -3971.4806 LINE MINIMIZER BRACKET: DX 0.000377648 0.000250911 DU -3.90755 1.78338 DUDX -20390.3 -143.7 13381.1 PRESSURE: 647 -4295.58 -93.2734 -39.399 -93.2734 -4414.38 12.5254 -39.399 12.5254 -3379.83 GPRESSURE: 647 -4243.26 -105.837 -40.4761 -97.0904 -4355.09 7.86882 -45.6789 10.9582 -3315.61 ENERGY: 647 2447.9185 3556.4241 5801.0414 6.6716 -87551.2372 1353.2098 0.0000 0.0000 0.0000 -74385.9718 0.0000 -74385.9718 -74385.9718 0.0000 -4029.9285 -3971.3196 369451.9076 -4029.9285 -3971.3196 LINE MINIMIZER BRACKET: DX 0.000377648 2.50911e-05 DU -3.90755 0.0257034 DUDX -20390.3 -143.7 1206.16 PRESSURE: 648 -4295.74 -93.0105 -39.3221 -93.0105 -4413.85 12.6369 -39.3221 12.6369 -3379.62 GPRESSURE: 648 -4243.67 -105.531 -40.3507 -96.854 -4354.96 8.1758 -45.5593 11.3213 -3315.75 ENERGY: 648 2447.5092 3556.6413 5801.0913 6.6721 -87550.4276 1352.5204 0.0000 0.0000 0.0000 -74385.9933 0.0000 -74385.9933 -74385.9933 0.0000 -4029.7374 -3971.4611 369451.9076 -4029.7374 -3971.4611 LINE MINIMIZER BRACKET: DX 0.000377648 2.50911e-06 DU -3.90755 0.00419336 DUDX -20390.3 -143.7 -8.76689 PRESSURE: 649 -4295.76 -92.9876 -39.3129 -92.9876 -4413.8 12.6539 -39.3129 12.6539 -3379.6 GPRESSURE: 649 -4243.72 -105.503 -40.3358 -96.8337 -4354.95 8.21465 -45.5456 11.366 -3315.77 ENERGY: 649 2447.4649 3556.6658 5801.0968 6.6722 -87550.3412 1352.4440 0.0000 0.0000 0.0000 -74385.9975 0.0000 -74385.9975 -74385.9975 0.0000 -4029.7210 -3971.4806 369451.9076 -4029.7210 -3971.4806 LINE MINIMIZER REDUCING GRADIENT FROM 49179.9 TO 49.1799 PRESSURE: 650 -4285.95 -90.764 -36.383 -90.764 -4388.04 15.0068 -36.383 15.0068 -3352.37 GPRESSURE: 650 -4236.36 -103.913 -36.1043 -94.431 -4338.68 9.77544 -42.2022 9.78524 -3309.09 TIMING: 650 CPU: 91.576, 0.135139/step Wall: 91.576, 0.135139/step, 0.125755 hours remaining, 2575.953125 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: 650 2439.6675 3552.3643 5799.5520 6.6878 -87574.1084 1367.3887 0.0000 0.0000 0.0000 -74408.4480 0.0000 -74408.4480 -74408.4480 0.0000 -4008.7870 -3961.3767 369451.9076 -4008.7870 -3961.3767 PRESSURE: 651 -4288.87 -88.5253 -33.1589 -88.5253 -4375.42 17.3621 -33.1589 17.3621 -3338.12 GPRESSURE: 651 -4228.75 -102.592 -31.849 -92.2546 -4322.29 11.4536 -38.8608 8.28538 -3302.87 ENERGY: 651 2444.5545 3552.6819 5798.1517 6.7420 -87598.5425 1384.2586 0.0000 0.0000 0.0000 -74412.1537 0.0000 -74412.1537 -74412.1537 0.0000 -4000.8036 -3951.3047 369451.9076 -4000.8036 -3951.3047 PRESSURE: 652 -4333.51 -84.0982 -26.1863 -84.0982 -4388.25 21.8522 -26.1863 21.8522 -3347.59 GPRESSURE: 652 -4213.23 -100.783 -23.3704 -88.6609 -4287.95 14.7972 -32.2761 5.1228 -3290.88 ENERGY: 652 2492.1884 3567.3042 5795.7817 6.9648 -87649.1982 1424.1674 0.0000 0.0000 0.0000 -74362.7917 0.0000 -74362.7917 -74362.7917 0.0000 -4023.1183 -3930.6876 369451.9076 -4023.1183 -3930.6876 LINE MINIMIZER BRACKET: DX 0.000650504 0.00130101 DU -3.70571 49.362 DUDX -20214.5 8780.14 67335 PRESSURE: 653 -4286.62 -89.2243 -34.1618 -89.2243 -4377.88 16.6609 -34.1618 16.6609 -3341.05 GPRESSURE: 653 -4231.07 -102.984 -33.1417 -92.9069 -4327.29 10.949 -39.8697 8.74731 -3304.68 ENERGY: 653 2441.7376 3552.0956 5798.5611 6.7215 -87591.0499 1378.9341 0.0000 0.0000 0.0000 -74413.0000 0.0000 -74413.0000 -74413.0000 0.0000 -4001.8481 -3954.3472 369451.9076 -4001.8481 -3954.3472 LINE MINIMIZER BRACKET: DX 0.00045324 0.000197265 DU -4.552 0.846294 DUDX -20214.5 -23.2552 8780.14 LINE MINIMIZER REDUCING GRADIENT FROM 43779 TO 43.779 PRESSURE: 654 -4299.47 -90.9138 -29.0128 -90.9138 -4381.51 25.1454 -29.0128 25.1454 -3344.03 GPRESSURE: 654 -4227.27 -103.033 -30.7039 -91.7597 -4315.72 19.9181 -34.836 17.7334 -3296.74 ENERGY: 654 2442.3186 3559.6663 5797.0428 6.7985 -87636.0891 1394.6312 0.0000 0.0000 0.0000 -74435.6317 0.0000 -74435.6317 -74435.6317 0.0000 -4008.3349 -3946.5784 369451.9076 -4008.3349 -3946.5784 PRESSURE: 655 -4323.69 -92.2514 -23.7975 -92.2514 -4396.48 33.4255 -23.7975 33.4255 -3357.67 GPRESSURE: 655 -4223.33 -102.955 -28.2147 -90.5261 -4304.26 28.8695 -29.7636 26.658 -3288.92 ENERGY: 655 2452.2045 3570.8172 5795.6479 6.9052 -87681.7188 1411.9700 0.0000 0.0000 0.0000 -74444.1740 0.0000 -74444.1740 -74444.1740 0.0000 -4025.9488 -3938.8367 369451.9076 -4025.9488 -3938.8367 PRESSURE: 656 -4406.18 -94.0416 -13.5129 -94.0416 -4458.95 48.9429 -13.5129 48.9429 -3416.67 GPRESSURE: 656 -4214.76 -102.547 -23.1953 -87.8639 -4280.08 46.2061 -19.6705 43.8372 -3273.34 ENERGY: 656 2500.1529 3603.9117 5793.2297 7.2080 -87774.4093 1451.9028 0.0000 0.0000 0.0000 -74418.0042 0.0000 -74418.0042 -74418.0042 0.0000 -4093.9332 -3922.7240 369451.9076 -4093.9332 -3922.7240 LINE MINIMIZER BRACKET: DX 0.000677679 0.00135536 DU -8.54232 26.1698 DUDX -22973.4 -2005.12 40785.1 PRESSURE: 657 -4329.89 -92.4602 -22.7653 -92.4602 -4400.77 35.0573 -22.7653 35.0573 -3361.7 GPRESSURE: 657 -4222.51 -102.91 -27.723 -90.2489 -4301.9 30.6581 -28.763 28.4369 -3287.39 ENERGY: 657 2455.3020 3573.4781 5795.3838 6.9301 -87690.9006 1415.6416 0.0000 0.0000 0.0000 -74444.1650 0.0000 -74444.1650 -74444.1650 0.0000 -4030.7854 -3937.2654 369451.9076 -4030.7854 -3937.2654 LINE MINIMIZER BRACKET: DX 0.000677679 0.000135536 DU -8.54232 0.00901576 DUDX -22973.4 -2005.12 2215.98 PRESSURE: 658 -4326.66 -92.358 -23.2819 -92.358 -4398.52 34.2318 -23.2819 34.2318 -3359.58 GPRESSURE: 658 -4222.95 -102.937 -27.9619 -90.3965 -4303.14 29.7514 -29.2646 27.5323 -3288.19 ENERGY: 658 2453.6567 3572.0870 5795.5195 6.9171 -87686.1762 1413.7382 0.0000 0.0000 0.0000 -74444.2577 0.0000 -74444.2577 -74444.2577 0.0000 -4028.2519 -3938.0945 369451.9076 -4028.2519 -3938.0945 LINE MINIMIZER BRACKET: DX 6.55919e-05 6.99439e-05 DU -0.0837117 0.0927275 DUDX -2005.12 35.9825 2215.98 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 61971.6 TO 61.9716 PRESSURE: 659 -4148.41 -49.372 -60.9648 -49.372 -4400.69 -47.5705 -60.9648 -47.5705 -3264.21 GPRESSURE: 659 -4391.65 -62.2819 -60.4985 -41.3613 -4588.59 -77.929 -52.7266 -62.2022 -3383.04 ENERGY: 659 3051.6243 3689.3545 5794.9280 6.7055 -87676.6095 1406.9741 0.0000 0.0000 0.0000 -73727.0231 0.0000 -73727.0231 -73727.0231 0.0000 -3937.7673 -4121.0936 369451.9076 -3937.7673 -4121.0936 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 717.235 DUDX -61971.6 -61971.6 410789 PRESSURE: 660 -4284.44 -93.8981 -29.7022 -93.8981 -4382.86 25.1371 -29.7022 25.1371 -3337.2 GPRESSURE: 660 -4230.16 -104.906 -33.4474 -91.3145 -4328.29 17.8069 -33.5007 17.9023 -3294.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2439.2533 3571.2180 5795.2501 6.8463 -87685.1463 1411.7751 0.0000 0.0000 0.0000 -74460.8037 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0.0000 -4001.7468 -3950.8303 369451.9076 -4001.7468 -3950.8303 LINE MINIMIZER BRACKET: DX 5.35342e-06 0.00356066 DU -0.00111549 733.781 DUDX -511.543 109.313 410789 PRESSURE: 663 -4284.51 -93.8968 -29.6905 -93.8968 -4382.88 25.1532 -29.6905 25.1532 -3337.24 GPRESSURE: 663 -4230.14 -104.904 -33.4373 -91.3144 -4328.25 17.8281 -33.4927 17.9195 -3294.46 ENERGY: 663 2439.2541 3571.2153 5795.2505 6.8464 -87685.1468 1411.7782 0.0000 0.0000 0.0000 -74460.8024 0.0000 -74460.8024 -74460.8024 0.0000 -4001.5424 -3950.9494 369451.9076 -4001.5424 -3950.9494 LINE MINIMIZER BRACKET: DX 9.21044e-07 0.00356066 DU -0.00131705 733.781 DUDX 2.49462 109.313 410789 PRESSURE: 664 -4284.44 -93.8981 -29.7022 -93.8981 -4382.86 25.1371 -29.7022 25.1371 -3337.2 GPRESSURE: 664 -4230.16 -104.906 -33.4474 -91.3145 -4328.29 17.8069 -33.5007 17.9023 -3294.47 ENERGY: 664 2439.2533 3571.2180 5795.2501 6.8463 -87685.1463 1411.7751 0.0000 0.0000 0.0000 -74460.8037 0.0000 -74460.8037 -74460.8037 0.0000 -4001.5017 -3950.9758 369451.9076 -4001.5017 -3950.9758 LINE MINIMIZER REDUCING GRADIENT FROM 32862.3 TO 32.8623 PRESSURE: 665 -4238.02 -93.2684 -29.9546 -93.2684 -4349 29.0537 -29.9546 29.0537 -3304.01 GPRESSURE: 665 -4230.4 -104.376 -32.855 -91.3181 -4335.03 20.5285 -32.0209 21.852 -3292.4 ENERGY: 665 2428.6356 3574.4191 5794.9997 6.7587 -87691.2137 1409.1415 0.0000 0.0000 0.0000 -74477.2591 0.0000 -74477.2591 -74477.2591 0.0000 -3963.6782 -3952.6103 369451.9076 -3963.6782 -3952.6103 PRESSURE: 666 -4193.57 -92.6141 -30.0506 -92.6141 -4316.77 32.9896 -30.0506 32.9896 -3272.51 GPRESSURE: 666 -4231.17 -103.809 -32.2611 -91.2509 -4342 23.1867 -30.5626 25.7275 -3290.66 ENERGY: 666 2423.9763 3580.1274 5794.8052 6.6989 -87697.3237 1406.8142 0.0000 0.0000 0.0000 -74484.9018 0.0000 -74484.9018 -74484.9018 0.0000 -3927.6176 -3954.6132 369451.9076 -3927.6176 -3954.6132 PRESSURE: 667 -4110.33 -91.2046 -29.7334 -91.2046 -4257.1 40.9877 -29.7334 40.9877 -3214.68 GPRESSURE: 667 -4233.98 -102.516 -31.0267 -90.8769 -4356.62 28.3788 -27.6668 33.3377 -3288.34 ENERGY: 667 2432.5473 3599.0679 5794.5866 6.6632 -87709.5869 1403.0685 0.0000 0.0000 0.0000 -74473.6535 0.0000 -74473.6535 -74473.6535 0.0000 -3860.7041 -3959.6485 369451.9076 -3860.7041 -3959.6485 LINE MINIMIZER BRACKET: DX 0.000636064 0.00127213 DU -7.64269 11.2483 DUDX -18973.8 -5082.16 22717.3 PRESSURE: 668 -4177.8 -92.3742 -30.0303 -92.3742 -4305.4 34.4174 -30.0303 34.4174 -3261.43 GPRESSURE: 668 -4231.54 -103.596 -32.0301 -91.2147 -4344.6 24.1268 -30.0192 27.1106 -3290.11 ENERGY: 668 2423.7606 3582.8355 5794.7483 6.6840 -87699.5451 1406.0405 0.0000 0.0000 0.0000 -74485.4762 0.0000 -74485.4762 -74485.4762 0.0000 -3914.8752 -3955.4169 369451.9076 -3914.8752 -3955.4169 LINE MINIMIZER BRACKET: DX 0.000232154 0.00103997 DU -0.574472 11.8228 DUDX -5082.16 -10.846 22717.3 LINE MINIMIZER REDUCING GRADIENT FROM 49667.9 TO 49.6679 PRESSURE: 669 -4184.07 -90.6624 -28.6809 -90.6624 -4291.5 32.7315 -28.6809 32.7315 -3251.14 GPRESSURE: 669 -4242.01 -100.324 -30.5885 -89.3822 -4340.11 25.5816 -28.3695 27.7468 -3286.49 ENERGY: 669 2420.3665 3590.4091 5794.5188 6.6670 -87718.3844 1403.6121 0.0000 0.0000 0.0000 -74502.8109 0.0000 -74502.8109 -74502.8109 0.0000 -3908.9033 -3956.2015 369451.9076 -3908.9033 -3956.2015 PRESSURE: 670 -4191.94 -88.9807 -27.3092 -88.9807 -4279.22 31.0692 -27.3092 31.0692 -3242.28 GPRESSURE: 670 -4252.45 -97.0633 -29.1356 -87.5449 -4335.7 27.0301 -26.7139 28.3735 -3282.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2420.7147 3599.6639 5794.3319 6.6684 -87737.2741 1401.6413 0.0000 0.0000 0.0000 -74514.2538 0.0000 -74514.2538 -74514.2538 0.0000 -3904.4772 -3957.0247 369451.9076 -3904.4772 -3957.0247 PRESSURE: 671 -4212.57 -85.6609 -24.5068 -85.6609 -4259.18 27.8243 -24.5068 27.8243 -3228.78 GPRESSURE: 671 -4273.38 -90.5134 -26.1733 -83.7972 -4326.85 29.9332 -23.3765 29.6118 -3275.9 ENERGY: 671 2432.6094 3623.2341 5794.0866 6.7267 -87775.1039 1399.0493 0.0000 0.0000 0.0000 -74519.3978 0.0000 -74519.3978 -74519.3978 0.0000 -3900.1749 -3958.7117 369451.9076 -3900.1749 -3958.7117 PRESSURE: 672 -4273.38 -79.0519 -18.8834 -79.0519 -4237.62 21.516 -18.8834 21.516 -3219.13 GPRESSURE: 672 -4315.4 -77.2191 -20.1793 -75.8912 -4309.48 35.6507 -16.7977 31.9132 -3262.74 ENERGY: 672 2501.0619 3690.7227 5794.1109 7.0649 -87851.1174 1399.1237 0.0000 0.0000 0.0000 -74459.0333 0.0000 -74459.0333 -74459.0333 0.0000 -3910.0404 -3962.5401 369451.9076 -3910.0404 -3962.5401 LINE MINIMIZER BRACKET: DX 0.000817241 0.00163448 DU -5.14403 60.3645 DUDX -20727.5 8137.44 65743.3 PRESSURE: 673 -4206.11 -86.5694 -25.2779 -86.5694 -4264.21 28.7479 -25.2779 28.7479 -3232 GPRESSURE: 673 -4267.5 -92.3435 -26.989 -84.8386 -4329.35 29.1325 -24.2946 29.2842 -3277.85 ENERGY: 673 2427.7466 3615.9047 5794.1384 6.7028 -87764.4349 1399.5997 0.0000 0.0000 0.0000 -74520.3427 0.0000 -74520.3427 -74520.3427 0.0000 -3900.7757 -3958.2315 369451.9076 -3900.7757 -3958.2315 LINE MINIMIZER BRACKET: DX 0.000586838 0.000230402 DU -6.08895 0.94492 DUDX -20727.5 5.63335 8137.44 LINE MINIMIZER REDUCING GRADIENT FROM 65540.5 TO 65.5405 PRESSURE: 674 -4203.79 -89.5466 -12.6063 -89.5466 -4282.72 10.4697 -12.6063 10.4697 -3234 GPRESSURE: 674 -4247.78 -86.6722 -13.4153 -80.8655 -4344 13.8946 -13.0932 15.1454 -3268.85 ENERGY: 674 2429.7481 3628.6821 5793.5816 6.7230 -87806.1204 1395.9730 0.0000 0.0000 0.0000 -74551.4126 0.0000 -74551.4126 -74551.4126 0.0000 -3906.8370 -3953.5442 369451.9076 -3906.8370 -3953.5442 PRESSURE: 675 -4211.6 -91.3618 0.102312 -91.3618 -4310.6 -7.79528 0.102312 -7.79528 -3243.99 GPRESSURE: 675 -4228.25 -79.7995 0.193768 -75.6251 -4358.82 -1.66263 -1.83249 0.672182 -3259.45 ENERGY: 675 2454.5521 3648.9124 5793.1913 6.7509 -87847.8943 1395.1883 0.0000 0.0000 0.0000 -74549.2993 0.0000 -74549.2993 -74549.2993 0.0000 -3922.0658 -3948.8378 369451.9076 -3922.0658 -3948.8378 LINE MINIMIZER BRACKET: DX 0.000725452 0.000725452 DU -31.0699 2.11334 DUDX -65540.5 -19903.2 25624 PRESSURE: 676 -4205.91 -90.4812 -7.05925 -90.4812 -4293.77 2.48434 -7.05925 2.48434 -3237.31 GPRESSURE: 676 -4239.2 -83.8275 -7.47709 -78.735 -4350.48 7.12899 -8.17764 8.85723 -3264.74 ENERGY: 676 2437.7622 3636.5897 5793.3909 6.7342 -87824.3132 1395.2863 0.0000 0.0000 0.0000 -74554.5499 0.0000 -74554.5499 -74554.5499 0.0000 -3912.3304 -3951.4726 369451.9076 -3912.3304 -3951.4726 LINE MINIMIZER BRACKET: DX 0.000316414 0.000409038 DU -3.13726 5.2506 DUDX -19903.2 -35.7095 25624 LINE MINIMIZER REDUCING GRADIENT FROM 64798.2 TO 64.7982 PRESSURE: 677 -4201.77 -94.7428 -15.3701 -94.7428 -4288.42 7.34487 -15.3701 7.34487 -3229.93 GPRESSURE: 677 -4246.83 -87.7319 -14.2629 -82.9514 -4352.97 11.1645 -17.975 14.4337 -3266.18 ENERGY: 677 2430.3550 3633.2767 5792.9971 6.6966 -87830.7020 1393.5844 0.0000 0.0000 0.0000 -74573.7922 0.0000 -74573.7922 -74573.7922 0.0000 -3906.7073 -3955.3241 369451.9076 -3906.7073 -3955.3241 PRESSURE: 678 -4200.09 -98.7607 -23.7444 -98.7607 -4285.48 12.0467 -23.7444 12.0467 -3224.62 GPRESSURE: 678 -4254.41 -91.3986 -21.0867 -86.9245 -4355.39 15.0802 -27.7828 19.8971 -3267.47 ENERGY: 678 2428.0416 3631.8261 5792.6453 6.6740 -87837.1305 1392.6051 0.0000 0.0000 0.0000 -74585.3384 0.0000 -74585.3384 -74585.3384 0.0000 -3903.3962 -3959.0901 369451.9076 -3903.3962 -3959.0901 PRESSURE: 679 -4204.34 -106.334 -40.6579 -106.334 -4286.93 21.0347 -40.6579 21.0347 -3220.44 GPRESSURE: 679 -4269.71 -98.2966 -34.8077 -94.4139 -4360.14 22.6372 -47.397 30.5516 -3269.87 ENERGY: 679 2438.6990 3634.5024 5792.0679 6.6735 -87850.2557 1392.7705 0.0000 0.0000 0.0000 -74585.5426 0.0000 -74585.5426 -74585.5426 0.0000 -3903.9061 -3966.5721 369451.9076 -3903.9061 -3966.5721 PRESSURE: 680 -4242.8 -119.102 -75.1154 -119.102 -4319.24 37.2426 -75.1154 37.2426 -3237.45 GPRESSURE: 680 -4300.27 -109.805 -62.5197 -106.992 -4369.48 36.6384 -86.5932 50.7569 -3273.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2521.2650 3662.0904 5791.4183 6.8507 -87877.0683 1401.3402 0.0000 0.0000 0.0000 -74494.1037 0.0000 -74494.1037 -74494.1037 0.0000 -3933.1623 -3981.0662 369451.9076 -3933.1623 -3981.0662 LINE MINIMIZER BRACKET: DX 0.000713335 0.00142667 DU -0.204216 91.4389 DUDX -21748.2 21178.3 106881 PRESSURE: 681 -4201.01 -102.695 -32.2648 -102.695 -4284.95 16.6819 -32.2648 16.6819 -3221.45 GPRESSURE: 681 -4262.18 -94.9879 -28.0015 -90.8172 -4357.76 18.9652 -37.698 25.3482 -3268.73 ENERGY: 681 2430.8938 3632.2536 5792.3317 6.6663 -87843.7408 1392.3383 0.0000 0.0000 0.0000 -74589.2572 0.0000 -74589.2572 -74589.2572 0.0000 -3902.4680 -3962.8899 369451.9076 -3902.4680 -3962.8899 LINE MINIMIZER BRACKET: DX 0.000361425 0.000351911 DU -3.91878 3.71457 DUDX -21748.2 13.31 21178.3 LINE MINIMIZER REDUCING GRADIENT FROM 48537.1 TO 48.5371 PRESSURE: 682 -4186.1 -82.4239 -19.193 -82.4239 -4294.18 11.8078 -19.193 11.8078 -3223.35 GPRESSURE: 682 -4251.11 -82.915 -13.2359 -78.066 -4357.28 15.6846 -28.4147 21.2231 -3281.67 ENERGY: 682 2420.1679 3613.1428 5791.3990 6.7193 -87837.3542 1393.2446 0.0000 0.0000 0.0000 -74612.6806 0.0000 -74612.6806 -74612.6806 0.0000 -3901.2108 -3963.3506 369451.9076 -3901.2108 -3963.3506 PRESSURE: 683 -4178.99 -61.7494 -6.39994 -61.7494 -4310.89 7.12035 -6.39994 7.12035 -3232.51 GPRESSURE: 683 -4240.74 -70.6372 1.3 -65.0648 -4357.47 12.4033 -19.3954 17.1192 -3295.54 ENERGY: 683 2428.6163 3600.0768 5790.6165 6.8939 -87831.2435 1395.9549 0.0000 0.0000 0.0000 -74609.0850 0.0000 -74609.0850 -74609.0850 0.0000 -3907.4638 -3964.5831 369451.9076 -3907.4638 -3964.5831 LINE MINIMIZER BRACKET: DX 0.000763428 0.000763428 DU -23.4235 3.59558 DUDX -48537.1 -13009.4 22522.6 PRESSURE: 684 -4182.62 -74.899 -14.4562 -74.899 -4299.51 10.0447 -14.4562 10.0447 -3225.9 GPRESSURE: 684 -4247.26 -78.4502 -7.86455 -73.3421 -4357.33 14.461 -25.065 19.69 -3286.68 ENERGY: 684 2421.0393 3607.6446 5791.0944 6.7692 -87835.1201 1394.0320 0.0000 0.0000 0.0000 -74614.5406 0.0000 -74614.5406 -74614.5406 0.0000 -3902.6748 -3963.7548 369451.9076 -3902.6748 -3963.7548 LINE MINIMIZER BRACKET: DX 0.000280254 0.000483174 DU -1.85998 5.45556 DUDX -13009.4 33.2464 22522.6 LINE MINIMIZER REDUCING GRADIENT FROM 41092.1 TO 41.0921 PRESSURE: 685 -4219.65 -77.2007 -17.8229 -77.2007 -4328.64 10.5989 -17.8229 10.5989 -3246.55 GPRESSURE: 685 -4256.06 -79.8733 -11.4828 -73.9998 -4360.29 13.9435 -29.1136 19.7508 -3286.14 ENERGY: 685 2422.7727 3596.9505 5790.6405 6.8156 -87841.2063 1396.2562 0.0000 0.0000 0.0000 -74627.7708 0.0000 -74627.7708 -74627.7708 0.0000 -3931.6122 -3967.4966 369451.9076 -3931.6122 -3967.4966 PRESSURE: 686 -4257.91 -79.5193 -21.1639 -79.5193 -4358.98 11.191 -21.1639 11.191 -3268.55 GPRESSURE: 686 -4264.74 -81.3039 -15.0885 -74.658 -4363.19 13.4448 -33.1377 19.8173 -3285.8 ENERGY: 686 2427.3128 3587.3845 5790.2188 6.8745 -87847.3094 1398.7823 0.0000 0.0000 0.0000 -74636.7366 0.0000 -74636.7366 -74636.7366 0.0000 -3961.8130 -3971.2421 369451.9076 -3961.8130 -3971.2421 PRESSURE: 687 -4338.44 -84.2294 -27.8192 -84.2294 -4423.44 12.4279 -27.8192 12.4279 -3316.33 GPRESSURE: 687 -4282.04 -84.2197 -22.3011 -75.979 -4369 12.4456 -41.1875 19.9124 -3285.44 ENERGY: 687 2444.8436 3571.6248 5789.4723 7.0298 -87859.6204 1404.7307 0.0000 0.0000 0.0000 -74641.9192 0.0000 -74641.9192 -74641.9192 0.0000 -4026.0709 -3978.8272 369451.9076 -4026.0709 -3978.8272 PRESSURE: 688 -4515.85 -94.3209 -41.1654 -94.3209 -4567.11 15.2184 -41.1654 15.2184 -3427.17 GPRESSURE: 688 -4316.71 -90.6437 -36.8806 -79.0345 -4380.27 10.53 -57.3639 20.0559 -3286.15 ENERGY: 688 2513.9417 3553.5129 5788.3677 7.4913 -87884.6219 1420.1532 0.0000 0.0000 0.0000 -74601.1550 0.0000 -74601.1550 -74601.1550 0.0000 -4170.0406 -3994.3758 369451.9076 -4170.0406 -3994.3758 LINE MINIMIZER BRACKET: DX 0.000746903 0.00149381 DU -5.18265 40.7642 DUDX -18345.2 4431.24 50114.2 PRESSURE: 689 -4322.32 -83.3029 -26.532 -83.3029 -4410.52 12.1902 -26.532 12.1902 -3306.61 GPRESSURE: 689 -4278.66 -83.6459 -20.9018 -75.7177 -4367.91 12.6501 -39.6286 19.9087 -3285.47 ENERGY: 689 2440.5414 3574.3438 5789.6076 6.9956 -87857.2169 1403.4785 0.0000 0.0000 0.0000 -74642.2500 0.0000 -74642.2500 -74642.2500 0.0000 -4013.1519 -3977.3458 369451.9076 -4013.1519 -3977.3458 LINE MINIMIZER BRACKET: DX 0.000601359 0.000145544 DU -5.51338 0.330729 DUDX -18345.2 -9.88012 4431.24 LINE MINIMIZER REDUCING GRADIENT FROM 40703.6 TO 40.7036 PRESSURE: 690 -4377.86 -78.5368 -26.4178 -78.5368 -4464.16 15.8579 -26.4178 15.8579 -3370.82 GPRESSURE: 690 -4291.93 -76.9608 -21.2022 -69.3717 -4381.13 13.6029 -38.3156 23.1618 -3306.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2452.8920 3560.1968 5788.8652 6.9579 -87879.3059 1408.3600 0.0000 0.0000 0.0000 -74662.0340 0.0000 -74662.0340 -74662.0340 0.0000 -4070.9471 -3993.1032 369451.9076 -4070.9471 -3993.1032 PRESSURE: 691 -4438.85 -73.5418 -26.0215 -73.5418 -4522.67 19.3328 -26.0215 19.3328 -3439.62 GPRESSURE: 691 -4305.78 -70.2789 -21.2936 -62.9822 -4394.6 14.3926 -36.7702 26.2187 -3327.62 ENERGY: 691 2476.7508 3550.2267 5788.2358 6.9254 -87901.5479 1414.2652 0.0000 0.0000 0.0000 -74665.1439 0.0000 -74665.1439 -74665.1439 0.0000 -4133.7135 -4009.3293 369451.9076 -4133.7135 -4009.3293 PRESSURE: 692 -4576.91 -63.0722 -24.5166 -63.0722 -4654.06 25.774 -24.5166 25.774 -3590.82 GPRESSURE: 692 -4334.91 -57.1345 -20.933 -50.3071 -4422 15.5409 -33.0983 31.8187 -3371.91 ENERGY: 692 2559.0569 3542.7875 5787.3173 6.8757 -87946.2270 1429.1065 0.0000 0.0000 0.0000 -74621.0831 0.0000 -74621.0831 -74621.0831 0.0000 -4273.9264 -4042.9416 369451.9076 -4273.9264 -4042.9416 LINE MINIMIZER BRACKET: DX 0.000692604 0.00138521 DU -3.1099 44.0608 DUDX -16549.4 7597.57 55906.9 PRESSURE: 693 -4419.12 -75.1518 -26.1534 -75.1518 -4503.75 18.2693 -26.1534 18.2693 -3417.5 GPRESSURE: 693 -4301.38 -72.393 -21.2651 -65.011 -4390.33 14.1703 -37.2605 25.2866 -3320.84 ENERGY: 693 2468.0120 3552.9103 5788.4214 6.9351 -87894.5466 1412.2998 0.0000 0.0000 0.0000 -74665.9680 0.0000 -74665.9680 -74665.9680 0.0000 -4113.4573 -4004.1839 369451.9076 -4113.4573 -4004.1839 LINE MINIMIZER BRACKET: DX 0.000474941 0.000217663 DU -3.93404 0.824139 DUDX -16549.4 8.97849 7597.57 LINE MINIMIZER REDUCING GRADIENT FROM 44386.3 TO 44.3863 PRESSURE: 694 -4403.5 -70.9832 -26.5106 -70.9832 -4493.71 20.8924 -26.5106 20.8924 -3413.27 GPRESSURE: 694 -4298.91 -72.7067 -21.5422 -65.617 -4383.98 16.7092 -35.3024 25.732 -3315.44 ENERGY: 694 2466.3711 3544.6506 5787.7275 6.7691 -87907.0258 1416.7166 0.0000 0.0000 0.0000 -74684.7909 0.0000 -74684.7909 -74684.7909 0.0000 -4103.4928 -3999.4439 369451.9076 -4103.4928 -3999.4439 PRESSURE: 695 -4393.89 -66.4457 -26.3532 -66.4457 -4489.04 23.3688 -26.3532 23.3688 -3414 GPRESSURE: 695 -4297.47 -72.7742 -21.3086 -65.9711 -4378.15 18.922 -32.8662 25.8126 -3310.67 ENERGY: 695 2477.4600 3540.8634 5787.1462 6.6453 -87919.6279 1422.1725 0.0000 0.0000 0.0000 -74685.3405 0.0000 -74685.3405 -74685.3405 0.0000 -4098.9786 -3995.4293 369451.9076 -4098.9786 -3995.4293 PRESSURE: 696 -4392.77 -56.1503 -24.519 -56.1503 -4495.62 28.2665 -24.519 28.2665 -3430.28 GPRESSURE: 696 -4297.66 -72.076 -19.3366 -65.8085 -4367.91 22.7332 -26.5605 25.2342 -3302.93 ENERGY: 696 2537.9606 3546.6630 5786.3220 6.5233 -87945.0957 1436.1699 0.0000 0.0000 0.0000 -74631.4569 0.0000 -74631.4569 -74631.4569 0.0000 -4106.2222 -3989.5010 369451.9076 -4106.2222 -3989.5010 LINE MINIMIZER BRACKET: DX 0.000630192 0.00126038 DU -0.54964 53.8836 DUDX -15363.8 13674 71842.7 PRESSURE: 697 -4397.7 -68.6267 -26.4928 -68.6267 -4490.57 22.2151 -26.4928 22.2151 -3413.03 GPRESSURE: 697 -4298.06 -72.7713 -21.4849 -65.8375 -4380.83 17.9138 -34.075 25.8143 -3312.82 ENERGY: 697 2470.6606 3542.0871 5787.4054 6.6983 -87913.6997 1419.4792 0.0000 0.0000 0.0000 -74687.3691 0.0000 -74687.3691 -74687.3691 0.0000 -4100.4318 -3997.2361 369451.9076 -4100.4318 -3997.2361 LINE MINIMIZER BRACKET: DX 0.000333989 0.000296203 DU -2.57818 2.02854 DUDX -15363.8 23.1644 13674 LINE MINIMIZER REDUCING GRADIENT FROM 40746.2 TO 40.7462 PRESSURE: 698 -4339.11 -58.6946 -31.3344 -58.6946 -4443.48 25.1375 -31.3344 25.1375 -3362.4 GPRESSURE: 698 -4284.38 -66.5089 -26.0926 -57.5251 -4371.1 21.1468 -36.8475 25.4676 -3294.13 ENERGY: 698 2455.4840 3542.6913 5786.7899 6.5926 -87921.9449 1425.2156 0.0000 0.0000 0.0000 -74705.1714 0.0000 -74705.1714 -74705.1714 0.0000 -4048.3303 -3983.2015 369451.9076 -4048.3303 -3983.2015 PRESSURE: 699 -4286.09 -48.6044 -35.848 -48.6044 -4401.54 28.0067 -35.848 28.0067 -3316.59 GPRESSURE: 699 -4271.32 -60.0497 -30.4158 -49.0496 -4361.79 24.2663 -39.3232 25.0026 -3276.09 ENERGY: 699 2451.2883 3547.0158 5786.2768 6.5485 -87930.4359 1431.8765 0.0000 0.0000 0.0000 -74707.4300 0.0000 -74707.4300 -74707.4300 0.0000 -4001.4059 -3969.7321 369451.9076 -4001.4059 -3969.7321 PRESSURE: 700 -4195.77 -27.9151 -44.1657 -27.9151 -4332.41 33.4704 -44.1657 33.4704 -3239.26 GPRESSURE: 700 -4246.1 -46.4849 -38.4487 -31.5709 -4343.7 30.063 -43.6282 23.5857 -3241.84 TIMING: 700 CPU: 98.2925, 0.134329/step Wall: 98.2925, 0.134329/step, 0.123135 hours remaining, 2583.664062 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: 700 2475.9069 3566.7529 5785.5631 6.6462 -87947.5538 1447.9552 0.0000 0.0000 0.0000 -74664.7295 0.0000 -74664.7295 -74664.7295 0.0000 -3922.4789 -3943.8831 369451.9076 -3922.4789 -3943.8831 LINE MINIMIZER BRACKET: DX 0.000631125 0.00126225 DU -2.25856 42.7005 DUDX -15874 8983.55 58702.8 PRESSURE: 701 -4304.47 -52.1933 -34.2669 -52.1933 -4415.97 27.0069 -34.2669 27.0069 -3332.41 GPRESSURE: 701 -4275.97 -62.3461 -28.8981 -52.0613 -4365.1 23.1836 -38.4652 25.2007 -3282.46 ENERGY: 701 2451.5266 3545.0433 5786.4484 6.5572 -87927.3983 1429.3890 0.0000 0.0000 0.0000 -74708.4338 0.0000 -74708.4338 -74708.4338 0.0000 -4017.6172 -3974.5102 369451.9076 -4017.6172 -3974.5102 LINE MINIMIZER BRACKET: DX 0.000405458 0.000225667 DU -3.2624 1.00383 DUDX -15874 96.4497 8983.55 PRESSURE: 702 -4307.82 -52.8495 -33.9734 -52.8495 -4418.64 26.8229 -33.9734 26.8229 -3335.35 GPRESSURE: 702 -4276.8 -62.7684 -28.617 -52.615 -4365.7 22.9831 -38.3028 25.2326 -3283.64 ENERGY: 702 2451.7183 3544.7392 5786.4806 6.5596 -87926.8599 1428.9545 0.0000 0.0000 0.0000 -74708.4078 0.0000 -74708.4078 -74708.4078 0.0000 -4020.6044 -3975.3814 369451.9076 -4020.6044 -3975.3814 LINE MINIMIZER BRACKET: DX 4.05458e-05 0.000225667 DU -0.0260772 1.00383 DUDX -1500.29 96.4497 8983.55 PRESSURE: 703 -4304.8 -52.261 -34.2363 -52.261 -4416.24 26.9874 -34.2363 26.9874 -3332.7 GPRESSURE: 703 -4276.06 -62.3906 -28.8686 -52.1186 -4365.16 23.1622 -38.4478 25.2026 -3282.58 ENERGY: 703 2451.5437 3545.0122 5786.4516 6.5574 -87927.3454 1429.3454 0.0000 0.0000 0.0000 -74708.4352 0.0000 -74708.4352 -74708.4352 0.0000 -4017.9161 -3974.5981 369451.9076 -4017.9161 -3974.5981 LINE MINIMIZER BRACKET: DX 3.64912e-05 4.05458e-06 DU -0.0274001 0.00132295 DUDX -1500.29 -63.2215 96.4497 PRESSURE: 704 -4304.77 -52.2555 -34.2409 -52.2555 -4416.22 26.9911 -34.2409 26.9911 -3332.68 GPRESSURE: 704 -4276.05 -62.3873 -28.8733 -52.1142 -4365.15 23.1661 -38.4511 25.2041 -3282.57 ENERGY: 704 2451.5419 3545.0153 5786.4513 6.5574 -87927.3503 1429.3497 0.0000 0.0000 0.0000 -74708.4346 0.0000 -74708.4346 -74708.4346 0.0000 -4017.8858 -3974.5889 369451.9076 -4017.8858 -3974.5889 LINE MINIMIZER BRACKET: DX 3.64912e-05 4.05458e-07 DU -0.0274001 0.00053094 DUDX -1500.29 -63.2215 -47.2588 PRESSURE: 705 -4304.8 -52.261 -34.2363 -52.261 -4416.24 26.9874 -34.2363 26.9874 -3332.7 GPRESSURE: 705 -4276.06 -62.3906 -28.8686 -52.1186 -4365.16 23.1622 -38.4478 25.2026 -3282.58 ENERGY: 705 2451.5437 3545.0122 5786.4516 6.5574 -87927.3454 1429.3454 0.0000 0.0000 0.0000 -74708.4352 0.0000 -74708.4352 -74708.4352 0.0000 -4017.9161 -3974.5981 369451.9076 -4017.9161 -3974.5981 LINE MINIMIZER REDUCING GRADIENT FROM 33202.4 TO 33.2024 PRESSURE: 706 -4275.71 -53.1929 -29.4314 -53.1929 -4363.18 26.4946 -29.4314 26.4946 -3302.63 GPRESSURE: 706 -4268.85 -60.7678 -22.9324 -49.0949 -4342.81 22.2527 -31.1854 24.5284 -3272.32 ENERGY: 706 2445.8446 3554.2526 5785.9350 6.5356 -87952.1230 1434.7986 0.0000 0.0000 0.0000 -74724.7565 0.0000 -74724.7565 -74724.7565 0.0000 -3980.5057 -3961.3253 369451.9076 -3980.5057 -3961.3253 PRESSURE: 707 -4250.78 -53.9426 -24.591 -53.9426 -4314.06 26.0726 -24.591 26.0726 -3276.16 GPRESSURE: 707 -4261.82 -59.0784 -17.0087 -45.9884 -4320.55 21.2638 -23.937 23.7926 -3262.26 ENERGY: 707 2447.5850 3566.4767 5785.4928 6.5358 -87976.9612 1440.9559 0.0000 0.0000 0.0000 -74729.9150 0.0000 -74729.9150 -74729.9150 0.0000 -3947.0014 -3948.2090 369451.9076 -3947.0014 -3948.2090 PRESSURE: 708 -4213.1 -54.9296 -14.7311 -54.9296 -4227.72 25.3712 -14.7311 25.3712 -3234.58 GPRESSURE: 708 -4248.07 -55.5458 -5.09249 -39.5639 -4276.35 18.996 -9.3554 22.0573 -3243.22 ENERGY: 708 2473.2364 3599.9311 5784.8311 6.6025 -88026.9053 1455.3749 0.0000 0.0000 0.0000 -74706.9294 0.0000 -74706.9294 -74706.9294 0.0000 -3891.8013 -3922.5468 369451.9076 -3891.8013 -3922.5468 LINE MINIMIZER BRACKET: DX 0.000657637 0.00131527 DU -5.15853 22.9856 DUDX -16288.7 582.385 34224.4 PRESSURE: 709 -4253.11 -53.8703 -25.0851 -53.8703 -4318.78 26.1171 -25.0851 26.1171 -3278.65 GPRESSURE: 709 -4262.54 -59.2446 -17.6102 -46.2976 -4322.76 21.3714 -24.6701 23.8747 -3263.25 ENERGY: 709 2447.0773 3565.1196 5785.5337 6.5348 -87974.4805 1440.3086 0.0000 0.0000 0.0000 -74729.9066 0.0000 -74729.9066 -74729.9066 0.0000 -3950.1822 -3949.5198 369451.9076 -3950.1822 -3949.5198 LINE MINIMIZER BRACKET: DX 6.57637e-05 0.00131527 DU -0.00845904 22.9856 DUDX -1102.95 582.385 34224.4 PRESSURE: 710 -4251.73 -53.9253 -24.7903 -53.9253 -4316 26.0977 -24.7903 26.0977 -3277.17 GPRESSURE: 710 -4262.11 -59.1584 -17.2519 -46.1273 -4321.46 21.3148 -24.234 23.8331 -3262.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 2447.3681 3565.9173 5785.5094 6.5354 -87975.9447 1440.6899 0.0000 0.0000 0.0000 -74729.9246 0.0000 -74729.9246 -74729.9246 0.0000 -3948.2990 -3948.7451 369451.9076 -3948.2990 -3948.7451 LINE MINIMIZER BRACKET: DX 3.88304e-05 2.69333e-05 DU -0.0180448 0.00958581 DUDX -1102.95 -107.795 582.385 PRESSURE: 711 -4251.62 -53.9253 -24.7661 -53.9253 -4315.77 26.0902 -24.7661 26.0902 -3277.05 GPRESSURE: 711 -4262.08 -59.1469 -17.2225 -46.1088 -4321.35 21.3046 -24.1984 23.8238 -3262.61 ENERGY: 711 2447.3927 3565.9820 5785.5075 6.5354 -87976.0597 1440.7208 0.0000 0.0000 0.0000 -74729.9213 0.0000 -74729.9213 -74729.9213 0.0000 -3948.1445 -3948.6796 369451.9076 -3948.1445 -3948.6796 LINE MINIMIZER BRACKET: DX 3.88304e-05 3.13051e-06 DU -0.0180448 0.00332794 DUDX -1102.95 -107.795 -27.5601 PRESSURE: 712 -4251.73 -53.9253 -24.7903 -53.9253 -4316 26.0977 -24.7903 26.0977 -3277.17 GPRESSURE: 712 -4262.11 -59.1584 -17.2519 -46.1273 -4321.46 21.3148 -24.234 23.8331 -3262.66 ENERGY: 712 2447.3681 3565.9173 5785.5094 6.5354 -87975.9447 1440.6899 0.0000 0.0000 0.0000 -74729.9246 0.0000 -74729.9246 -74729.9246 0.0000 -3948.2990 -3948.7451 369451.9076 -3948.2990 -3948.7451 LINE MINIMIZER REDUCING GRADIENT FROM 35872.5 TO 35.8725 PRESSURE: 713 -4238 -55.3491 -31.3823 -55.3491 -4303.81 28.8216 -31.3823 28.8216 -3266.36 GPRESSURE: 713 -4258.3 -60.3073 -23.4439 -47.0946 -4321.87 23.983 -28.8722 25.4638 -3262.51 ENERGY: 713 2446.3827 3581.0189 5784.8341 6.5231 -88010.2251 1445.7087 0.0000 0.0000 0.0000 -74745.7576 0.0000 -74745.7576 -74745.7576 0.0000 -3936.0577 -3947.5629 369451.9076 -3936.0577 -3947.5629 PRESSURE: 714 -4228.3 -56.7954 -37.98 -56.7954 -4295.74 31.3976 -37.98 31.3976 -3259.56 GPRESSURE: 714 -4254.61 -61.6116 -29.638 -48.1754 -4322.42 26.478 -33.5155 26.9002 -3262.81 ENERGY: 714 2452.5492 3599.2339 5784.2324 6.5136 -88044.6235 1451.4414 0.0000 0.0000 0.0000 -74750.6529 0.0000 -74750.6529 -74750.6529 0.0000 -3927.8685 -3946.6147 369451.9076 -3927.8685 -3946.6147 PRESSURE: 715 -4221.59 -59.4767 -50.7516 -59.4767 -4292.13 35.9265 -50.7516 35.9265 -3257.8 GPRESSURE: 715 -4248.27 -64.4159 -41.589 -50.4213 -4324.05 30.753 -42.3695 28.9516 -3264.49 ENERGY: 715 2486.2861 3645.0163 5783.2501 6.5029 -88113.9593 1465.0451 0.0000 0.0000 0.0000 -74727.8588 0.0000 -74727.8588 -74727.8588 0.0000 -3923.8409 -3945.6008 369451.9076 -3923.8409 -3945.6008 LINE MINIMIZER BRACKET: DX 0.000594412 0.00118882 DU -4.89532 22.7941 DUDX -17483.3 881.511 37577.3 PRESSURE: 716 -4229.13 -56.6336 -37.3302 -56.6336 -4296.35 31.1191 -37.3302 31.1191 -3260.08 GPRESSURE: 716 -4255.01 -61.4576 -29.0279 -48.0471 -4322.36 26.2085 -33.0603 26.7377 -3262.78 ENERGY: 716 2451.6112 3597.2722 5784.2892 6.5145 -88041.1930 1450.8360 0.0000 0.0000 0.0000 -74750.6699 0.0000 -74750.6699 -74750.6699 0.0000 -3928.5204 -3946.7148 369451.9076 -3928.5204 -3946.7148 LINE MINIMIZER BRACKET: DX 0.000534971 5.94412e-05 DU -4.91225 0.0169279 DUDX -17483.3 -954.16 881.511 PRESSURE: 717 -4228.81 -56.7002 -37.579 -56.7002 -4296.11 31.2257 -37.579 31.2257 -3259.88 GPRESSURE: 717 -4254.86 -61.5211 -29.2615 -48.1014 -4322.38 26.3118 -33.2339 26.8007 -3262.8 ENERGY: 717 2451.9640 3598.0239 5784.2672 6.5141 -88042.5166 1451.0683 0.0000 0.0000 0.0000 -74750.6791 0.0000 -74750.6791 -74750.6791 0.0000 -3928.2675 -3946.6792 369451.9076 -3928.2675 -3946.6792 LINE MINIMIZER BRACKET: DX 2.2889e-05 3.65522e-05 DU -0.00922502 0.0261529 DUDX -954.16 -247.255 881.511 PRESSURE: 718 -4228.73 -56.7131 -37.6319 -56.7131 -4296.06 31.2469 -37.6319 31.2469 -3259.84 GPRESSURE: 718 -4254.82 -61.5332 -29.3107 -48.1119 -4322.38 26.332 -33.2712 26.8125 -3262.8 ENERGY: 718 2452.0376 3598.1787 5784.2628 6.5141 -88042.7820 1451.1160 0.0000 0.0000 0.0000 -74750.6729 0.0000 -74750.6729 -74750.6729 0.0000 -3928.2101 -3946.6654 369451.9076 -3928.2101 -3946.6654 LINE MINIMIZER BRACKET: DX 2.2889e-05 4.6937e-06 DU -0.00922502 0.00619631 DUDX -954.16 -247.255 -102.29 PRESSURE: 719 -4228.81 -56.7002 -37.579 -56.7002 -4296.11 31.2257 -37.579 31.2257 -3259.88 GPRESSURE: 719 -4254.86 -61.5211 -29.2615 -48.1014 -4322.38 26.3118 -33.2339 26.8007 -3262.8 ENERGY: 719 2451.9640 3598.0239 5784.2672 6.5141 -88042.5166 1451.0683 0.0000 0.0000 0.0000 -74750.6791 0.0000 -74750.6791 -74750.6791 0.0000 -3928.2675 -3946.6792 369451.9076 -3928.2675 -3946.6792 LINE MINIMIZER REDUCING GRADIENT FROM 34014.5 TO 34.0145 PRESSURE: 720 -4212.98 -48.864 -30.6091 -48.864 -4276.29 28.3224 -30.6091 28.3224 -3232.95 GPRESSURE: 720 -4256.82 -54.4648 -23.6891 -42.2649 -4318.97 23.6349 -26.7201 23.7513 -3258.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 2441.6484 3606.6244 5783.4761 6.4930 -88061.0187 1457.9870 0.0000 0.0000 0.0000 -74764.7898 0.0000 -74764.7898 -74764.7898 0.0000 -3907.4073 -3944.7243 369451.9076 -3907.4073 -3944.7243 PRESSURE: 721 -4201.32 -40.9253 -23.5346 -40.9253 -4260.47 24.9739 -23.5346 24.9739 -3209.96 GPRESSURE: 721 -4259.42 -47.3845 -18.0275 -36.3724 -4315.98 20.5509 -20.1191 20.2758 -3254.75 ENERGY: 721 2439.5956 3618.2625 5782.7693 6.5046 -88079.6799 1465.5540 0.0000 0.0000 0.0000 -74766.9938 0.0000 -74766.9938 -74766.9938 0.0000 -3890.5825 -3943.3844 369451.9076 -3890.5825 -3943.3844 PRESSURE: 722 -4190.37 -24.8529 -9.16039 -24.8529 -4240.97 17.1227 -9.16039 17.1227 -3175.15 GPRESSURE: 722 -4266.32 -33.2911 -6.50617 -24.5368 -4311.46 13.33 -6.75132 12.2453 -3249.21 ENERGY: 722 2460.3205 3650.6321 5781.6092 6.6252 -88117.2773 1482.6372 0.0000 0.0000 0.0000 -74735.4531 0.0000 -74735.4531 -74735.4531 0.0000 -3868.8292 -3942.3295 369451.9076 -3868.8292 -3942.3295 LINE MINIMIZER BRACKET: DX 0.000589265 0.00117853 DU -2.20404 31.5407 DUDX -13782.3 6457.8 46983.8 PRESSURE: 723 -4204.52 -43.439 -25.7623 -43.439 -4265.06 26.0965 -25.7623 26.0965 -3216.83 GPRESSURE: 723 -4258.49 -49.6148 -19.8079 -38.2338 -4316.89 21.5833 -22.1956 21.4359 -3255.84 ENERGY: 723 2439.3511 3614.2493 5782.9839 6.4974 -88073.7508 1463.0880 0.0000 0.0000 0.0000 -74767.5810 0.0000 -74767.5810 -74767.5810 0.0000 -3895.4694 -3943.7383 369451.9076 -3895.4694 -3943.7383 LINE MINIMIZER BRACKET: DX 0.000402694 0.000186571 DU -2.79124 0.5872 DUDX -13782.3 48.1081 6457.8 PRESSURE: 724 -4205.29 -43.9715 -26.2532 -43.9715 -4266.1 26.3277 -26.2532 26.3277 -3218.38 GPRESSURE: 724 -4258.32 -50.0872 -20.2016 -38.6265 -4317.1 21.7952 -22.6533 21.6766 -3256.1 ENERGY: 724 2439.4072 3613.4230 5783.0314 6.4963 -88072.4872 1462.5643 0.0000 0.0000 0.0000 -74767.5651 0.0000 -74767.5651 -74767.5651 0.0000 -3896.5919 -3943.8375 369451.9076 -3896.5919 -3943.8375 LINE MINIMIZER BRACKET: DX 4.02694e-05 0.000186571 DU -0.0159263 0.5872 DUDX -1335.16 48.1081 6457.8 PRESSURE: 725 -4204.6 -43.4951 -25.8102 -43.4951 -4265.16 26.1198 -25.8102 26.1198 -3216.99 GPRESSURE: 725 -4258.47 -49.6649 -19.8462 -38.2762 -4316.91 21.6045 -22.2404 21.4603 -3255.86 ENERGY: 725 2439.3550 3614.1660 5782.9887 6.4973 -88073.6256 1463.0355 0.0000 0.0000 0.0000 -74767.5831 0.0000 -74767.5831 -74767.5831 0.0000 -3895.5820 -3943.7492 369451.9076 -3895.5820 -3943.7492 LINE MINIMIZER BRACKET: DX 3.62424e-05 4.02694e-06 DU -0.0179898 0.00206352 DUDX -1335.16 -90.2311 48.1081 PRESSURE: 726 -4204.59 -43.4899 -25.8047 -43.4899 -4265.15 26.1182 -25.8047 26.1182 -3216.97 GPRESSURE: 726 -4258.47 -49.6603 -19.8416 -38.2724 -4316.91 21.6031 -22.2351 21.4586 -3255.86 ENERGY: 726 2439.3546 3614.1743 5782.9882 6.4973 -88073.6391 1463.0407 0.0000 0.0000 0.0000 -74767.5840 0.0000 -74767.5840 -74767.5840 0.0000 -3895.5719 -3943.7493 369451.9076 -3895.5719 -3943.7493 LINE MINIMIZER BRACKET: DX 4.02694e-07 3.62424e-06 DU -0.0008791 0.00294262 DUDX -90.2311 -76.4007 48.1081 PRESSURE: 727 -4204.58 -43.485 -25.8004 -43.485 -4265.15 26.1161 -25.8004 26.1161 -3216.96 GPRESSURE: 727 -4258.48 -49.6559 -19.8382 -38.2687 -4316.91 21.6013 -22.2311 21.4566 -3255.86 ENERGY: 727 2439.3542 3614.1818 5782.9878 6.4973 -88073.6507 1463.0455 0.0000 0.0000 0.0000 -74767.5841 0.0000 -74767.5841 -74767.5841 0.0000 -3895.5620 -3943.7486 369451.9076 -3895.5620 -3943.7486 LINE MINIMIZER BRACKET: DX 3.62424e-07 3.26182e-06 DU -9.64662e-05 0.00303908 DUDX -76.4007 -63.9507 48.1081 PRESSURE: 728 -4204.58 -43.4801 -25.798 -43.4801 -4265.14 26.1123 -25.798 26.1123 -3216.94 GPRESSURE: 728 -4258.48 -49.6515 -19.8366 -38.265 -4316.91 21.5975 -22.229 21.4526 -3255.85 ENERGY: 728 2439.3539 3614.1886 5782.9874 6.4973 -88073.6587 1463.0497 0.0000 0.0000 0.0000 -74767.5817 0.0000 -74767.5817 -74767.5817 0.0000 -3895.5506 -3943.7454 369451.9076 -3895.5506 -3943.7454 LINE MINIMIZER BRACKET: DX 3.62424e-07 3.26182e-07 DU -9.64662e-05 0.00231271 DUDX -76.4007 -63.9507 -52.7354 PRESSURE: 729 -4204.58 -43.485 -25.8004 -43.485 -4265.15 26.1161 -25.8004 26.1161 -3216.96 GPRESSURE: 729 -4258.48 -49.6559 -19.8382 -38.2687 -4316.91 21.6013 -22.2311 21.4566 -3255.86 ENERGY: 729 2439.3542 3614.1818 5782.9878 6.4973 -88073.6507 1463.0455 0.0000 0.0000 0.0000 -74767.5841 0.0000 -74767.5841 -74767.5841 0.0000 -3895.5620 -3943.7486 369451.9076 -3895.5620 -3943.7486 LINE MINIMIZER REDUCING GRADIENT FROM 31506.9 TO 31.5069 PRESSURE: 730 -4203.13 -48.6473 -22.1012 -48.6473 -4260.33 25.0058 -22.1012 25.0058 -3211.43 GPRESSURE: 730 -4264.14 -52.5729 -19.6948 -43.3778 -4325.38 21.4256 -21.2391 22.9281 -3268.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 2427.2986 3614.7740 5782.2045 6.5494 -88082.5973 1470.7620 0.0000 0.0000 0.0000 -74781.0089 0.0000 -74781.0089 -74781.0089 0.0000 -3891.6316 -3952.6820 369451.9076 -3891.6316 -3952.6820 PRESSURE: 731 -4205.36 -53.6528 -18.3836 -53.6528 -4258.85 23.968 -18.3836 23.968 -3209.02 GPRESSURE: 731 -4270.16 -55.43 -19.5433 -48.4153 -4334.03 21.2687 -20.2635 24.4372 -3281.44 ENERGY: 731 2422.1644 3617.8727 5781.5065 6.6505 -88091.5798 1479.0495 0.0000 0.0000 0.0000 -74784.3363 0.0000 -74784.3363 -74784.3363 0.0000 -3891.0762 -3961.8746 369451.9076 -3891.0762 -3961.8746 PRESSURE: 732 -4221.25 -63.2462 -10.6895 -63.2462 -4266.11 21.6797 -10.6895 21.6797 -3213.99 GPRESSURE: 732 -4283.67 -61.0491 -19.0012 -58.3709 -4352.06 20.5863 -18.121 27.1143 -3308.45 ENERGY: 732 2432.7193 3631.5894 5780.3644 7.0000 -88109.9937 1497.3437 0.0000 0.0000 0.0000 -74760.9769 0.0000 -74760.9769 -74760.9769 0.0000 -3900.4489 -3981.3922 369451.9076 -3900.4489 -3981.3922 LINE MINIMIZER BRACKET: DX 0.000582725 0.00116545 DU -3.32741 23.3594 DUDX -14363.7 2802.23 37225.9 PRESSURE: 733 -4204.71 -52.8427 -19.0212 -52.8427 -4258.86 24.1532 -19.0212 24.1532 -3209.17 GPRESSURE: 733 -4269.12 -54.9667 -19.5938 -47.5949 -4332.58 21.3122 -20.4488 24.2048 -3279.27 ENERGY: 733 2422.5331 3617.1903 5781.6155 6.6305 -88090.0783 1477.6461 0.0000 0.0000 0.0000 -74784.4629 0.0000 -74784.4629 -74784.4629 0.0000 -3890.9140 -3960.3222 369451.9076 -3890.9140 -3960.3222 LINE MINIMIZER BRACKET: DX 0.000486809 9.59157e-05 DU -3.45404 0.126634 DUDX -14363.7 -24.9025 2802.23 LINE MINIMIZER REDUCING GRADIENT FROM 24752.5 TO 24.7525 PRESSURE: 734 -4235.17 -53.4208 -18.5779 -53.4208 -4282.82 22.9245 -18.5779 22.9245 -3232.88 GPRESSURE: 734 -4270.73 -53.682 -23.2843 -47.4087 -4335.42 21.4166 -22.7645 23.873 -3281.44 ENERGY: 734 2426.6391 3610.6971 5780.9376 6.6609 -88104.7999 1482.9688 0.0000 0.0000 0.0000 -74796.8964 0.0000 -74796.8964 -74796.8964 0.0000 -3916.9564 -3962.5263 369451.9076 -3916.9564 -3962.5263 PRESSURE: 735 -4268.12 -53.9817 -18.1098 -53.9817 -4309.34 21.6063 -18.1098 21.6063 -3258.95 GPRESSURE: 735 -4272.46 -52.4606 -27.0189 -47.2963 -4338.35 21.4357 -25.1135 23.4789 -3283.78 ENERGY: 735 2434.5519 3605.9264 5780.3148 6.6993 -88119.7160 1488.7222 0.0000 0.0000 0.0000 -74803.5014 0.0000 -74803.5014 -74803.5014 0.0000 -3945.4706 -3964.8666 369451.9076 -3945.4706 -3964.8666 PRESSURE: 736 -4341.31 -55.0596 -16.5569 -55.0596 -4369.82 18.9325 -16.5569 18.9325 -3317.73 GPRESSURE: 736 -4276.17 -50.2442 -34.0642 -47.3001 -4344.27 21.4552 -29.3873 22.7206 -3288.5 ENERGY: 736 2461.8869 3601.5481 5779.2331 6.7995 -88149.8477 1501.5250 0.0000 0.0000 0.0000 -74798.8550 0.0000 -74798.8550 -74798.8550 0.0000 -4009.6195 -3969.6459 369451.9076 -4009.6195 -3969.6459 LINE MINIMIZER BRACKET: DX 0.000622476 0.00124495 DU -6.60498 4.64633 DUDX -15293.7 -5801.99 13290.1 PRESSURE: 737 -4289.31 -54.3137 -17.6468 -54.3137 -4326.63 20.8329 -17.6468 20.8329 -3275.9 GPRESSURE: 737 -4273.5 -51.7508 -29.1465 -47.2634 -4340.08 21.477 -26.3972 23.2771 -3285.22 ENERGY: 737 2441.2396 3603.8659 5779.9626 6.7265 -88128.8037 1492.4346 0.0000 0.0000 0.0000 -74804.5745 0.0000 -74804.5745 -74804.5745 0.0000 -3963.9444 -3966.2658 369451.9076 -3963.9444 -3966.2658 LINE MINIMIZER BRACKET: DX 0.000378807 0.000866144 DU -1.07309 5.71941 DUDX -5801.99 -8.53627 13290.1 LINE MINIMIZER REDUCING GRADIENT FROM 29300.7 TO 29.3007 PRESSURE: 738 -4327.23 -45.6991 -13.3128 -45.6991 -4367.07 16.6542 -13.3128 16.6542 -3309.98 GPRESSURE: 738 -4286.78 -46.0165 -24.5336 -40.7449 -4351.57 18.0711 -21.5206 18.8665 -3294.9 ENERGY: 738 2448.2736 3593.5040 5779.2615 6.6591 -88143.4592 1499.0738 0.0000 0.0000 0.0000 -74816.6871 0.0000 -74816.6871 -74816.6871 0.0000 -4001.4263 -3977.7530 369451.9076 -4001.4263 -3977.7530 PRESSURE: 739 -4368.02 -37.0375 -8.77677 -37.0375 -4410.27 12.2941 -8.77677 12.2941 -3346.68 GPRESSURE: 739 -4300.45 -40.2548 -19.7367 -34.1919 -4363.19 14.4948 -16.4321 14.273 -3304.91 ENERGY: 739 2460.5434 3585.0171 5778.6140 6.5993 -88158.2599 1506.1944 0.0000 0.0000 0.0000 -74821.2917 0.0000 -74821.2917 -74821.2917 0.0000 -4041.6575 -3989.5160 369451.9076 -4041.6575 -3989.5160 PRESSURE: 740 -4458.21 -19.6744 0.568744 -19.6744 -4505.05 3.36314 0.568744 3.36314 -3427.84 GPRESSURE: 740 -4328.93 -28.7752 -9.89711 -21.1174 -4386.87 7.16309 -5.94584 4.8592 -3325.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 2500.8641 3573.6708 5777.4788 6.5025 -88188.2956 1521.8840 0.0000 0.0000 0.0000 -74807.8953 0.0000 -74807.8953 -74807.8953 0.0000 -4130.3668 -4013.8557 369451.9076 -4130.3668 -4013.8557 LINE MINIMIZER BRACKET: DX 0.000541081 0.00108216 DU -4.60454 13.3964 DUDX -15448.3 -1563.28 26327.1 PRESSURE: 741 -4376.51 -35.3262 -7.88731 -35.3262 -4419.24 11.4327 -7.88731 11.4327 -3354.29 GPRESSURE: 741 -4303.21 -39.1261 -18.7958 -32.9039 -4365.52 13.789 -15.4316 13.3649 -3306.9 ENERGY: 741 2463.6272 3583.5448 5778.4909 6.5882 -88161.2170 1507.6764 0.0000 0.0000 0.0000 -74821.2895 0.0000 -74821.2895 -74821.2895 0.0000 -4050.0122 -3991.8790 369451.9076 -4050.0122 -3991.8790 LINE MINIMIZER BRACKET: DX 0.000541081 0.000108216 DU -4.60454 0.00217718 DUDX -15448.3 -1563.28 1218.17 LINE MINIMIZER REDUCING GRADIENT FROM 36809.8 TO 36.8098 PRESSURE: 742 -4365.79 -44.8503 -15.7309 -44.8503 -4422.87 15.8813 -15.7309 15.8813 -3347.43 GPRESSURE: 742 -4285.59 -51.9522 -23.6089 -43.7529 -4353.52 18.2638 -21.4447 17.8985 -3289.97 ENERGY: 742 2464.7939 3571.2590 5777.8344 6.4804 -88169.6917 1515.6751 0.0000 0.0000 0.0000 -74833.6490 0.0000 -74833.6490 -74833.6490 0.0000 -4045.3646 -3976.3593 369451.9076 -4045.3646 -3976.3593 PRESSURE: 743 -4358.87 -54.4567 -23.2604 -54.4567 -4429.87 20.2062 -23.2604 20.2062 -3343.89 GPRESSURE: 743 -4268.5 -64.9074 -28.1866 -54.7141 -4341.61 22.5856 -27.1825 22.2763 -3273.4 ENERGY: 743 2473.0292 3561.1021 5777.2504 6.4037 -88178.3135 1524.3056 0.0000 0.0000 0.0000 -74836.2225 0.0000 -74836.2225 -74836.2225 0.0000 -4044.2105 -3961.1680 369451.9076 -4044.2105 -3961.1680 PRESSURE: 744 -4356.48 -73.6485 -37.3468 -73.6485 -4454.48 28.7035 -37.3468 28.7035 -3346.48 GPRESSURE: 744 -4235.9 -90.9402 -36.5781 -76.7087 -4318.55 30.9728 -37.7962 30.7887 -3241.15 ENERGY: 744 2510.7400 3547.1660 5776.3004 6.3418 -88196.0959 1543.4763 0.0000 0.0000 0.0000 -74812.0713 0.0000 -74812.0713 -74812.0713 0.0000 -4052.4762 -3931.8638 369451.9076 -4052.4762 -3931.8638 LINE MINIMIZER BRACKET: DX 0.000467477 0.000934953 DU -2.57352 24.1512 DUDX -15988.3 4846.67 46592.1 PRESSURE: 745 -4360.12 -52.2129 -21.535 -52.2129 -4427.91 19.2476 -21.535 19.2476 -3344.43 GPRESSURE: 745 -4272.42 -61.877 -27.1457 -52.1509 -4344.37 21.6276 -25.8729 21.3072 -3277.25 ENERGY: 745 2470.4673 3563.2890 5777.3806 6.4189 -88176.2690 1522.2284 0.0000 0.0000 0.0000 -74836.4847 0.0000 -74836.4847 -74836.4847 0.0000 -4044.1539 -3964.6814 369451.9076 -4044.1539 -3964.6814 LINE MINIMIZER BRACKET: DX 0.000358041 0.000109435 DU -2.83575 0.262232 DUDX -15988.3 -32.2589 4846.67 LINE MINIMIZER REDUCING GRADIENT FROM 28132.7 TO 28.1327 PRESSURE: 746 -4325.8 -48.178 -22.0559 -48.178 -4387.49 18.9386 -22.0559 18.9386 -3320.56 GPRESSURE: 746 -4255.66 -56.8294 -25.7151 -46.1316 -4318.28 21.506 -26.1247 21.3498 -3264.4 ENERGY: 746 2463.5194 3556.0787 5776.8237 6.3838 -88179.4291 1527.9682 0.0000 0.0000 0.0000 -74848.6553 0.0000 -74848.6553 -74848.6553 0.0000 -4011.2842 -3946.1117 369451.9076 -4011.2842 -3946.1117 PRESSURE: 747 -4293.89 -44.2018 -22.4966 -44.2018 -4349.56 18.6911 -22.4966 18.6911 -3299.08 GPRESSURE: 747 -4238.95 -51.8918 -24.281 -40.2077 -4292.28 21.4032 -26.3585 21.4171 -3251.7 ENERGY: 747 2460.3793 3550.4707 5776.3246 6.3676 -88182.7401 1534.1452 0.0000 0.0000 0.0000 -74855.0526 0.0000 -74855.0526 -74855.0526 0.0000 -3980.8459 -3927.6469 369451.9076 -3980.8459 -3927.6469 PRESSURE: 748 -4237.64 -36.1221 -23.0817 -36.1221 -4280.97 18.0789 -23.0817 18.0789 -3263.26 GPRESSURE: 748 -4206.02 -42.0721 -21.3281 -28.3582 -4240.45 20.97 -26.6993 21.3189 -3226.74 ENERGY: 748 2465.4984 3544.0750 5775.5001 6.3921 -88189.8460 1547.8229 0.0000 0.0000 0.0000 -74850.5575 0.0000 -74850.5575 -74850.5575 0.0000 -3927.2862 -3891.0683 369451.9076 -3927.2862 -3891.0683 LINE MINIMIZER BRACKET: DX 0.000535778 0.00107156 DU -6.39728 4.49513 DUDX -17366 -6602.54 14934.8 PRESSURE: 749 -4275.64 -41.7108 -22.6712 -41.7108 -4327.51 18.5049 -22.6712 18.5049 -3287.07 GPRESSURE: 749 -4228.83 -48.8453 -23.3463 -36.545 -4276.37 21.2874 -26.4374 21.402 -3243.96 ENERGY: 749 2460.3325 3547.8323 5776.0480 6.3671 -88184.8166 1538.1390 0.0000 0.0000 0.0000 -74856.0978 0.0000 -74856.0978 -74856.0978 0.0000 -3963.4071 -3916.3866 369451.9076 -3963.4071 -3916.3866 LINE MINIMIZER BRACKET: DX 0.000327622 0.000743935 DU -1.04516 5.5403 DUDX -6602.54 -19.9308 14934.8 LINE MINIMIZER REDUCING GRADIENT FROM 26677.2 TO 26.6772 PRESSURE: 750 -4265.43 -41.5851 -18.1921 -41.5851 -4321.15 17.4313 -18.1921 17.4313 -3278.74 GPRESSURE: 750 -4230.01 -49.2955 -17.2428 -37.479 -4281.6 19.7679 -20.6601 17.8945 -3239.38 TIMING: 750 CPU: 104.985, 0.133846/step Wall: 104.985, 0.133846/step, 0.120834 hours remaining, 2583.597656 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: 750 2461.9923 3548.9717 5775.4772 6.3716 -88205.5280 1545.4931 0.0000 0.0000 0.0000 -74867.2221 0.0000 -74867.2221 -74867.2221 0.0000 -3955.1049 -3916.9972 369451.9076 -3955.1049 -3916.9972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 WRITING COORDINATES TO DCD FILE AT STEP 750 WRITING COORDINATES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART COORDINATES The last position output (seq=750) takes 0.006 seconds, 2584.352 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=750) takes 0.004 seconds, 2584.352 MB of memory in use PRESSURE: 751 -4257.59 -41.3944 -13.6029 -41.3944 -4316.92 16.2667 -13.6029 16.2667 -3272.51 GPRESSURE: 751 -4231.55 -49.7519 -11.0261 -38.418 -4286.85 18.1375 -14.7726 14.283 -3235.04 ENERGY: 751 2467.5098 3551.6111 5774.9547 6.3775 -88226.3476 1553.2262 0.0000 0.0000 0.0000 -74872.6684 0.0000 -74872.6684 -74872.6684 0.0000 -3949.0032 -3917.8125 369451.9076 -3949.0032 -3917.8125 PRESSURE: 752 -4248.64 -40.8885 -4.45594 -40.8885 -4315.45 13.8399 -4.45594 13.8399 -3266.33 GPRESSURE: 752 -4235.26 -50.7627 1.3259 -40.3871 -4297.95 14.7094 -3.01381 6.92767 -3227.16 ENERGY: 752 2490.1121 3561.3896 5774.0556 6.3929 -88268.3977 1569.8481 0.0000 0.0000 0.0000 -74866.5993 0.0000 -74866.5993 -74866.5993 0.0000 -3943.4751 -3920.1217 369451.9076 -3943.4751 -3920.1217 LINE MINIMIZER BRACKET: DX 0.000522429 0.00104486 DU -5.44629 6.06914 DUDX -15882.5 -5084.73 16537.2 PRESSURE: 753 -4254.69 -41.3225 -11.4629 -41.3225 -4315.8 15.7433 -11.4629 15.7433 -3270.37 GPRESSURE: 753 -4232.33 -50.0094 -8.13582 -38.8961 -4289.42 17.3846 -12.0249 12.6135 -3233.16 ENERGY: 753 2471.4052 3553.3566 5774.7275 6.3806 -88236.1441 1556.9668 0.0000 0.0000 0.0000 -74873.3074 0.0000 -74873.3074 -74873.3074 0.0000 -3946.9506 -3918.3042 369451.9076 -3946.9506 -3918.3042 LINE MINIMIZER BRACKET: DX 0.000243857 0.000801002 DU -0.638948 6.70809 DUDX -5084.73 -42.0922 16537.2 PRESSURE: 754 -4253.85 -41.2748 -10.7515 -41.2748 -4315.53 15.5465 -10.7515 15.5465 -3269.73 GPRESSURE: 754 -4232.6 -50.0721 -7.17781 -39.0311 -4290.26 17.1126 -11.1142 12.0399 -3232.52 ENERGY: 754 2472.8680 3554.0013 5774.6551 6.3817 -88239.3556 1558.2137 0.0000 0.0000 0.0000 -74873.2357 0.0000 -74873.2357 -74873.2357 0.0000 -3946.3687 -3918.4622 369451.9076 -3946.3687 -3918.4622 LINE MINIMIZER BRACKET: DX 0.000243857 8.01002e-05 DU -0.638948 0.0716852 DUDX -5084.73 -42.0922 1614.61 PRESSURE: 755 -4254.61 -41.3199 -11.3922 -41.3199 -4315.77 15.7213 -11.3922 15.7213 -3270.31 GPRESSURE: 755 -4232.36 -50.0178 -8.03977 -38.9121 -4289.51 17.3557 -11.9344 12.5541 -3233.11 ENERGY: 755 2471.5474 3553.4195 5774.7202 6.3807 -88236.4700 1557.0910 0.0000 0.0000 0.0000 -74873.3111 0.0000 -74873.3111 -74873.3111 0.0000 -3946.8952 -3918.3250 369451.9076 -3946.8952 -3918.3250 LINE MINIMIZER BRACKET: DX 8.01002e-06 7.20901e-05 DU -0.00376667 0.0754519 DUDX -42.0922 123.54 1614.61 PRESSURE: 756 -4254.61 -41.3176 -11.4019 -41.3176 -4315.77 15.7228 -11.4019 15.7228 -3270.32 GPRESSURE: 756 -4232.36 -50.0142 -8.05233 -38.9078 -4289.5 17.3578 -11.9462 12.5596 -3233.11 ENERGY: 756 2471.5326 3553.4130 5774.7209 6.3807 -88236.4360 1557.0781 0.0000 0.0000 0.0000 -74873.3107 0.0000 -74873.3107 -74873.3107 0.0000 -3946.9009 -3918.3227 369451.9076 -3946.9009 -3918.3227 LINE MINIMIZER BRACKET: DX 8.33263e-07 7.20901e-05 DU -0.000445796 0.0754519 DUDX 106.285 123.54 1614.61 PRESSURE: 757 -4254.61 -41.3199 -11.3922 -41.3199 -4315.77 15.7213 -11.3922 15.7213 -3270.31 GPRESSURE: 757 -4232.36 -50.0178 -8.03977 -38.9121 -4289.51 17.3557 -11.9344 12.5541 -3233.11 ENERGY: 757 2471.5474 3553.4195 5774.7202 6.3807 -88236.4700 1557.0910 0.0000 0.0000 0.0000 -74873.3111 0.0000 -74873.3111 -74873.3111 0.0000 -3946.8952 -3918.3250 369451.9076 -3946.8952 -3918.3250 LINE MINIMIZER REDUCING GRADIENT FROM 32238.9 TO 32.2389 PRESSURE: 758 -4231.5 -48.2849 -15.3054 -48.2849 -4302.74 22.5439 -15.3054 22.5439 -3254.46 GPRESSURE: 758 -4217.53 -57.5732 -11.4752 -45.9629 -4285.93 23.9088 -14.4519 19.1961 -3223.2 ENERGY: 758 2470.6624 3561.0376 5774.1663 6.3801 -88261.9286 1564.7062 0.0000 0.0000 0.0000 -74884.9760 0.0000 -74884.9760 -74884.9760 0.0000 -3929.5659 -3908.8881 369451.9076 -3929.5659 -3908.8881 PRESSURE: 759 -4211.14 -55.2156 -18.9741 -55.2156 -4292.07 29.2816 -18.9741 29.2816 -3241.02 GPRESSURE: 759 -4203.07 -65.124 -14.6899 -53.0112 -4282.33 30.3502 -16.7454 25.7299 -3213.49 ENERGY: 759 2474.0811 3570.3575 5773.6726 6.3876 -88287.4487 1572.7407 0.0000 0.0000 0.0000 -74890.2091 0.0000 -74890.2091 -74890.2091 0.0000 -3914.7428 -3899.6294 369451.9076 -3914.7428 -3899.6294 PRESSURE: 760 -4179.1 -69.1094 -25.5726 -69.1094 -4278.99 42.3901 -25.5726 42.3901 -3221.56 GPRESSURE: 760 -4175.64 -80.3539 -20.4644 -67.224 -4276.2 42.7647 -20.6475 38.3859 -3194.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 2493.8290 3594.0950 5772.8662 6.4268 -88339.2724 1590.0969 0.0000 0.0000 0.0000 -74881.9585 0.0000 -74881.9585 -74881.9585 0.0000 -3893.2162 -3882.2236 369451.9076 -3893.2162 -3882.2236 LINE MINIMIZER BRACKET: DX 0.000460424 0.000920849 DU -5.23307 8.25064 DUDX -18522.6 -4800.74 22685.5 PRESSURE: 761 -4204.77 -57.6328 -20.1777 -57.6328 -4289.1 31.6263 -20.1777 31.6263 -3236.93 GPRESSURE: 761 -4198.2 -67.7654 -15.7443 -55.4737 -4281.26 32.583 -17.4728 28.0016 -3210.18 ENERGY: 761 2476.2862 3574.0092 5773.5146 6.3921 -88296.4725 1575.6438 0.0000 0.0000 0.0000 -74890.6266 0.0000 -74890.6266 -74890.6266 0.0000 -3910.2707 -3896.5464 369451.9076 -3910.2707 -3896.5464 LINE MINIMIZER BRACKET: DX 0.000160631 0.000760217 DU -0.417548 8.66818 DUDX -4800.74 -10.7961 22685.5 LINE MINIMIZER REDUCING GRADIENT FROM 34208.8 TO 34.2088 PRESSURE: 762 -4184.86 -51.2126 -18.6323 -51.2126 -4261.24 28.0764 -18.6323 28.0764 -3216.25 GPRESSURE: 762 -4194.94 -61.8383 -15.2974 -48.8746 -4270.25 29.6065 -16.7865 26.1496 -3209.27 ENERGY: 762 2465.3131 3583.7853 5772.9314 6.4291 -88312.8932 1582.1727 0.0000 0.0000 0.0000 -74902.2617 0.0000 -74902.2617 -74902.2617 0.0000 -3887.4467 -3891.4840 369451.9076 -3887.4467 -3891.4840 PRESSURE: 763 -4167.81 -44.8555 -17.0051 -44.8555 -4236.13 24.5342 -17.0051 24.5342 -3198.37 GPRESSURE: 763 -4192.07 -56.0604 -14.7984 -42.4158 -4259.39 26.533 -16.0471 24.1943 -3208.78 ENERGY: 763 2459.2228 3595.2990 5772.4069 6.4857 -88329.4856 1589.1314 0.0000 0.0000 0.0000 -74906.9396 0.0000 -74906.9396 -74906.9396 0.0000 -3867.4347 -3886.7465 369451.9076 -3867.4347 -3886.7465 PRESSURE: 764 -4142.73 -32.0074 -13.2812 -32.0074 -4194.39 17.6464 -13.2812 17.6464 -3170.65 GPRESSURE: 764 -4187.94 -44.6431 -13.4105 -29.6039 -4238.33 20.2734 -14.1747 20.1387 -3208.69 ENERGY: 764 2461.7089 3623.5381 5771.5337 6.6590 -88363.2861 1604.3742 0.0000 0.0000 0.0000 -74895.4722 0.0000 -74895.4722 -74895.4722 0.0000 -3835.9222 -3878.3175 369451.9076 -3835.9222 -3878.3175 LINE MINIMIZER BRACKET: DX 0.000442312 0.000884625 DU -4.67797 11.4675 DUDX -18540.2 -2846.32 28643.3 PRESSURE: 765 -4164.81 -43.5761 -16.6577 -43.5761 -4231.5 23.842 -16.6577 23.842 -3195.09 GPRESSURE: 765 -4191.61 -54.9093 -14.68 -41.1263 -4257.29 25.9233 -15.8788 23.8047 -3208.7 ENERGY: 765 2458.5911 3597.8102 5772.3091 6.4995 -88332.8527 1590.5755 0.0000 0.0000 0.0000 -74907.0674 0.0000 -74907.0674 -74907.0674 0.0000 -3863.7985 -3885.8672 369451.9076 -3863.7985 -3885.8672 LINE MINIMIZER BRACKET: DX 8.84625e-05 0.000796162 DU -0.127735 11.5952 DUDX -2846.32 296.03 28643.3 PRESSURE: 766 -4165.1 -43.7203 -16.6943 -43.7203 -4231.94 23.9118 -16.6943 23.9118 -3195.42 GPRESSURE: 766 -4191.65 -55.0406 -14.6934 -41.2712 -4257.49 25.985 -15.8976 23.8442 -3208.71 ENERGY: 766 2458.6454 3597.5560 5772.3187 6.4981 -88332.5116 1590.4303 0.0000 0.0000 0.0000 -74907.0631 0.0000 -74907.0631 -74907.0631 0.0000 -3864.1529 -3885.9506 369451.9076 -3864.1529 -3885.9506 LINE MINIMIZER BRACKET: DX 8.84625e-06 0.000796162 DU -0.00426796 11.5952 DUDX -18.2452 296.03 28643.3 LINE MINIMIZER REDUCING GRADIENT FROM 28399.1 TO 28.3991 PRESSURE: 767 -4141.34 -42.2072 -17.0886 -42.2072 -4218.01 23.2023 -17.0886 23.2023 -3166.9 GPRESSURE: 767 -4184.85 -54.6323 -15.6233 -41.2835 -4259.91 25.4256 -17.937 23.1491 -3200.86 ENERGY: 767 2448.3764 3601.5733 5771.8222 6.5344 -88342.8862 1596.6978 0.0000 0.0000 0.0000 -74917.8821 0.0000 -74917.8821 -74917.8821 0.0000 -3842.0818 -3881.8758 369451.9076 -3842.0818 -3881.8758 PRESSURE: 768 -4119.86 -40.6355 -17.4486 -40.6355 -4206.33 22.4437 -17.4486 22.4437 -3140.64 GPRESSURE: 768 -4178.27 -54.2221 -16.5316 -41.2756 -4262.42 24.8415 -19.9475 22.4078 -3193.29 ENERGY: 768 2441.7172 3606.9201 5771.3643 6.5816 -88353.4171 1603.3072 0.0000 0.0000 0.0000 -74923.5267 0.0000 -74923.5267 -74923.5267 0.0000 -3822.2745 -3877.9946 369451.9076 -3822.2745 -3877.9946 PRESSURE: 769 -4084.02 -37.3148 -18.0989 -37.3148 -4189.77 20.8003 -18.0989 20.8003 -3094.79 GPRESSURE: 769 -4166.04 -53.3822 -18.3244 -41.1985 -4267.76 23.6033 -23.9336 20.7977 -3178.88 ENERGY: 769 2439.2571 3621.5827 5770.5643 6.7088 -88375.0427 1617.5841 0.0000 0.0000 0.0000 -74919.3456 0.0000 -74919.3456 -74919.3456 0.0000 -3789.5276 -3870.8919 369451.9076 -3789.5276 -3870.8919 LINE MINIMIZER BRACKET: DX 0.000473566 0.000947131 DU -5.64451 4.18102 DUDX -17482.8 -6549.58 15390.9 PRESSURE: 770 -4108.17 -39.6548 -17.6296 -39.6548 -4200.42 21.9458 -17.6296 21.9458 -3125.93 GPRESSURE: 770 -4174.49 -53.9615 -17.0504 -41.2449 -4263.96 24.4568 -21.1248 21.9192 -3188.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2439.4642 3610.7464 5771.1092 6.6150 -88359.7695 1607.4219 0.0000 0.0000 0.0000 -74924.4128 0.0000 -74924.4128 -74924.4128 0.0000 -3811.5065 -3875.7524 369451.9076 -3811.5065 -3875.7524 LINE MINIMIZER BRACKET: DX 0.000282895 0.000664236 DU -0.886112 5.06714 DUDX -6549.58 -7.4104 15390.9 LINE MINIMIZER REDUCING GRADIENT FROM 31144.3 TO 31.1443 PRESSURE: 771 -4131.08 -43.1068 -19.4754 -43.1068 -4223.35 26.7683 -19.4754 26.7683 -3148.09 GPRESSURE: 771 -4185.41 -54.8481 -17.8473 -42.8779 -4276.57 28.8362 -21.49 26.5407 -3201.82 ENERGY: 771 2439.9518 3613.4628 5770.5559 6.6085 -88379.3822 1613.3484 0.0000 0.0000 0.0000 -74935.4547 0.0000 -74935.4547 -74935.4547 0.0000 -3834.1767 -3887.9312 369451.9076 -3834.1767 -3887.9312 PRESSURE: 772 -4156.55 -46.5404 -21.2477 -46.5404 -4248.64 31.5884 -21.2477 31.5884 -3172.44 GPRESSURE: 772 -4196.63 -55.6991 -18.6165 -44.491 -4289.31 33.1467 -21.8215 31.0929 -3214.91 ENERGY: 772 2444.1758 3617.4740 5770.0432 6.6037 -88399.1463 1619.6331 0.0000 0.0000 0.0000 -74941.2165 0.0000 -74941.2165 -74941.2165 0.0000 -3859.2115 -3900.2865 369451.9076 -3859.2115 -3900.2865 PRESSURE: 773 -4214.89 -53.4799 -24.1829 -53.4799 -4306.18 41.3043 -24.1829 41.3043 -3228.04 GPRESSURE: 773 -4219.78 -57.4145 -19.6685 -47.7609 -4315.14 41.617 -21.9629 40.0618 -3241.63 ENERGY: 773 2463.8966 3629.3643 5769.1394 6.5995 -88439.1575 1633.3186 0.0000 0.0000 0.0000 -74936.8391 0.0000 -74936.8391 -74936.8391 0.0000 -3916.3720 -3925.5152 369451.9076 -3916.3720 -3925.5152 LINE MINIMIZER BRACKET: DX 0.000437734 0.000875467 DU -5.76176 4.37735 DUDX -19148.8 -7108.84 17133.8 PRESSURE: 774 -4172.58 -48.5591 -22.1821 -48.5591 -4264.6 34.4565 -22.1821 34.4565 -3187.75 GPRESSURE: 774 -4203.25 -56.1921 -18.9832 -45.4342 -4296.88 35.6765 -21.9248 33.7689 -3222.62 ENERGY: 774 2448.4024 3620.4304 5769.7611 6.6017 -88410.7889 1623.4937 0.0000 0.0000 0.0000 -74942.0996 0.0000 -74942.0996 -74942.0996 0.0000 -3874.9747 -3907.5848 369451.9076 -3874.9747 -3907.5848 LINE MINIMIZER BRACKET: DX 0.000256984 0.000618484 DU -0.883116 5.26046 DUDX -7108.84 -15.8952 17133.8 LINE MINIMIZER REDUCING GRADIENT FROM 33942.8 TO 33.9428 PRESSURE: 775 -4201.63 -52.5222 -22.5374 -52.5222 -4286.83 33.0756 -22.5374 33.0756 -3215.37 GPRESSURE: 775 -4203.76 -57.0093 -18.964 -47.3589 -4292.51 33.857 -20.2842 32.7253 -3225.52 ENERGY: 775 2453.6229 3619.9342 5769.1896 6.5218 -88431.6687 1629.3644 0.0000 0.0000 0.0000 -74953.0357 0.0000 -74953.0357 -74953.0357 0.0000 -3901.2776 -3907.2602 369451.9076 -3901.2776 -3907.2602 PRESSURE: 776 -4233.75 -56.4826 -22.7199 -56.4826 -4311.59 31.697 -22.7199 31.697 -3245.51 GPRESSURE: 776 -4204.95 -57.848 -18.8397 -49.3268 -4288.37 31.9961 -18.5193 31.6372 -3228.71 ENERGY: 776 2463.2984 3620.8199 5768.6626 6.4513 -88452.8283 1635.6624 0.0000 0.0000 0.0000 -74957.9338 0.0000 -74957.9338 -74957.9338 0.0000 -3930.2841 -3907.3448 369451.9076 -3930.2841 -3907.3448 PRESSURE: 777 -4306.5 -64.4429 -22.4026 -64.4429 -4368.25 28.8793 -22.4026 28.8793 -3313.19 GPRESSURE: 777 -4208.73 -59.6283 -18.1164 -53.3977 -4280.37 28.0893 -14.4466 29.2779 -3235.81 ENERGY: 777 2496.0697 3626.7356 5767.7416 6.3375 -88495.6162 1649.5936 0.0000 0.0000 0.0000 -74949.1383 0.0000 -74949.1383 -74949.1383 0.0000 -3995.9804 -3908.3054 369451.9076 -3995.9804 -3908.3054 LINE MINIMIZER BRACKET: DX 0.000412578 0.000825156 DU -4.89813 8.79553 DUDX -19114.1 -4228.38 25746.7 PRESSURE: 778 -4243.36 -57.5998 -22.7559 -57.5998 -4318.98 31.3215 -22.7559 31.3215 -3254.51 GPRESSURE: 778 -4205.34 -58.084 -18.8002 -49.8831 -4287.14 31.4728 -18.0096 31.3362 -3229.65 ENERGY: 778 2466.8605 3621.3234 5768.5210 6.4329 -88458.8275 1637.5308 0.0000 0.0000 0.0000 -74958.1588 0.0000 -74958.1588 -74958.1588 0.0000 -3938.9499 -3907.3781 369451.9076 -3938.9499 -3907.3781 LINE MINIMIZER BRACKET: DX 0.00011718 0.000707975 DU -0.225022 9.02055 DUDX -4228.38 11.1661 25746.7 LINE MINIMIZER REDUCING GRADIENT FROM 33444.7 TO 33.4447 PRESSURE: 779 -4251.65 -56.5132 -21.7338 -56.5132 -4328.89 30.9952 -21.7338 30.9952 -3254.02 GPRESSURE: 779 -4204.95 -57.4388 -19.6175 -50.6679 -4286.09 32.0384 -16.8429 31.8514 -3222.85 ENERGY: 779 2466.0933 3614.2330 5768.0942 6.3610 -88468.9166 1644.4287 0.0000 0.0000 0.0000 -74969.7065 0.0000 -74969.7065 -74969.7065 0.0000 -3944.8517 -3904.6310 369451.9076 -3944.8517 -3904.6310 PRESSURE: 780 -4262.33 -55.4528 -20.641 -55.4528 -4341.09 30.7346 -20.641 30.7346 -3255.85 GPRESSURE: 780 -4204.63 -56.8378 -20.4492 -51.4791 -4285 32.6116 -15.6891 32.3953 -3216.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 2468.1715 3608.2925 5767.7118 6.3054 -88479.1949 1651.7291 0.0000 0.0000 0.0000 -74976.9846 0.0000 -74976.9846 -74976.9846 0.0000 -3953.0877 -3901.9334 369451.9076 -3953.0877 -3901.9334 PRESSURE: 781 -4291.03 -53.335 -18.022 -53.335 -4372.19 30.2019 -18.022 30.2019 -3266.39 GPRESSURE: 781 -4204.32 -55.6574 -21.9822 -53.0929 -4282.58 33.578 -13.198 33.3319 -3203.04 ENERGY: 781 2480.8835 3599.8644 5767.0805 6.2428 -88500.3437 1667.5967 0.0000 0.0000 0.0000 -74978.6758 0.0000 -74978.6758 -74978.6758 0.0000 -3976.5377 -3896.6475 369451.9076 -3976.5377 -3896.6475 PRESSURE: 782 -4376.92 -49.5366 -11.2547 -49.5366 -4460.39 29.6606 -11.2547 29.6606 -3314.92 GPRESSURE: 782 -4204.26 -53.7992 -24.7042 -56.6905 -4275.66 35.3062 -7.69084 35.1428 -3177.57 ENERGY: 782 2540.7964 3596.8483 5766.3499 6.3077 -88544.8305 1704.9079 0.0000 0.0000 0.0000 -74929.6202 0.0000 -74929.6202 -74929.6202 0.0000 -4050.7459 -3885.8282 369451.9076 -4050.7459 -3885.8282 LINE MINIMIZER BRACKET: DX 0.000817212 0.00163442 DU -1.69117 49.0556 DUDX -12553.7 8537.96 51649 PRESSURE: 783 -4278.38 -54.1856 -19.1627 -54.1856 -4358.64 30.3687 -19.1627 30.3687 -3261.04 GPRESSURE: 783 -4204.46 -56.125 -21.4076 -52.4458 -4283.65 33.1683 -14.2462 32.9279 -3208.28 ENERGY: 783 2474.3935 3602.7025 5767.3132 6.2603 -88491.7681 1661.0020 0.0000 0.0000 0.0000 -74980.0968 0.0000 -74980.0968 -74980.0968 0.0000 -3966.0186 -3898.7980 369451.9076 -3966.0186 -3898.7980 LINE MINIMIZER BRACKET: DX 0.000488323 0.00032889 DU -3.11212 1.42095 DUDX -12553.7 20.3707 8537.96 LINE MINIMIZER REDUCING GRADIENT FROM 26844.6 TO 26.8446 PRESSURE: 784 -4234.62 -55.7576 -18.4854 -55.7576 -4301.34 39.191 -18.4854 39.191 -3225.5 GPRESSURE: 784 -4204.3 -57.3522 -20.2953 -57.1082 -4268.57 45.548 -11.278 43.1671 -3207.28 ENERGY: 784 2466.2466 3585.3018 5766.6808 6.2546 -88491.8743 1672.8490 0.0000 0.0000 0.0000 -74994.5416 0.0000 -74994.5416 -74994.5416 0.0000 -3920.4874 -3893.3834 369451.9076 -3920.4874 -3893.3834 PRESSURE: 785 -4198.49 -57.2073 -17.7026 -57.2073 -4251.78 47.551 -17.7026 47.551 -3198.29 GPRESSURE: 785 -4204.54 -58.6215 -19.2016 -61.7745 -4253.66 57.4516 -8.25801 52.955 -3207.46 ENERGY: 785 2471.4784 3572.4565 5766.1943 6.2617 -88492.5670 1686.0674 0.0000 0.0000 0.0000 -74990.1087 0.0000 -74990.1087 -74990.1087 0.0000 -3882.8559 -3888.5543 369451.9076 -3882.8559 -3888.5543 LINE MINIMIZER BRACKET: DX 0.000889782 0.000889782 DU -14.4449 4.43294 DUDX -26844.6 -5679.16 15577.1 PRESSURE: 786 -4224.21 -56.1559 -18.2762 -56.1559 -4287.33 41.458 -18.2762 41.458 -3217.45 GPRESSURE: 786 -4204.28 -57.6869 -19.9931 -58.3534 -4264.53 48.7627 -10.47 45.8132 -3207.23 ENERGY: 786 2466.3330 3581.4359 5766.5369 6.2552 -88491.9699 1676.2315 0.0000 0.0000 0.0000 -74995.1775 0.0000 -74995.1775 -74995.1775 0.0000 -3909.6632 -3892.0137 369451.9076 -3909.6632 -3892.0137 LINE MINIMIZER BRACKET: DX 0.00023699 0.000652792 DU -0.635857 5.0688 DUDX -5679.16 -28.2641 15577.1 PRESSURE: 787 -4221.47 -56.2422 -18.2386 -56.2422 -4283.61 42.071 -18.2386 42.071 -3215.32 GPRESSURE: 787 -4204.31 -57.7581 -19.9281 -58.6725 -4263.46 49.6365 -10.2677 46.5301 -3207.21 ENERGY: 787 2466.5235 3580.4278 5766.4991 6.2555 -88492.0216 1677.1805 0.0000 0.0000 0.0000 -74995.1352 0.0000 -74995.1352 -74995.1352 0.0000 -3906.7987 -3891.6610 369451.9076 -3906.7987 -3891.6610 LINE MINIMIZER BRACKET: DX 0.00023699 6.52792e-05 DU -0.635857 0.0422846 DUDX -5679.16 -28.2641 1529.51 PRESSURE: 788 -4223.94 -56.1706 -18.2798 -56.1706 -4286.95 41.5288 -18.2798 41.5288 -3217.22 GPRESSURE: 788 -4204.29 -57.7 -19.9939 -58.3915 -4264.42 48.8601 -10.4574 45.8946 -3207.21 ENERGY: 788 2466.3488 3581.3340 5766.5331 6.2552 -88491.9684 1676.3260 0.0000 0.0000 0.0000 -74995.1712 0.0000 -74995.1712 -74995.1712 0.0000 -3909.3679 -3891.9712 369451.9076 -3909.3679 -3891.9712 LINE MINIMIZER BRACKET: DX 0.00023699 6.52792e-06 DU -0.635857 0.00626946 DUDX -5679.16 -28.2641 127.492 PRESSURE: 789 -4224.18 -56.1562 -18.2758 -56.1562 -4287.29 41.464 -18.2758 41.464 -3217.43 GPRESSURE: 789 -4204.28 -57.687 -19.9925 -58.3559 -4264.52 48.7712 -10.4679 45.8202 -3207.23 ENERGY: 789 2466.3345 3581.4257 5766.5365 6.2552 -88491.9696 1676.2409 0.0000 0.0000 0.0000 -74995.1767 0.0000 -74995.1767 -74995.1767 0.0000 -3909.6335 -3892.0092 369451.9076 -3909.6335 -3892.0092 LINE MINIMIZER BRACKET: DX 0.00023699 6.52792e-07 DU -0.635857 0.000748877 DUDX -5679.16 -28.2641 -12.6887 PRESSURE: 790 -4224.21 -56.1559 -18.2762 -56.1559 -4287.33 41.458 -18.2762 41.458 -3217.45 GPRESSURE: 790 -4204.28 -57.6869 -19.9931 -58.3534 -4264.53 48.7627 -10.47 45.8132 -3207.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 2466.3330 3581.4359 5766.5369 6.2552 -88491.9699 1676.2315 0.0000 0.0000 0.0000 -74995.1775 0.0000 -74995.1775 -74995.1775 0.0000 -3909.6632 -3892.0137 369451.9076 -3909.6632 -3892.0137 LINE MINIMIZER REDUCING GRADIENT FROM 28939.5 TO 28.9395 PRESSURE: 791 -4188.95 -56.7615 -21.3445 -56.7615 -4255.09 39.0101 -21.3445 39.0101 -3197.81 GPRESSURE: 791 -4180.74 -57.33 -21.1776 -58.3267 -4246.16 46.1511 -12.0183 42.9935 -3192.6 ENERGY: 791 2465.6321 3575.7616 5766.2222 6.2576 -88500.6999 1681.8682 0.0000 0.0000 0.0000 -75004.9582 0.0000 -75004.9582 -75004.9582 0.0000 -3880.6160 -3873.1680 369451.9076 -3880.6160 -3873.1680 PRESSURE: 792 -4155.68 -57.3791 -24.2988 -57.3791 -4224.7 36.6003 -24.2988 36.6003 -3179.99 GPRESSURE: 792 -4157.36 -56.9709 -22.2959 -58.2992 -4227.78 43.5126 -13.4846 40.155 -3178.02 ENERGY: 792 2468.2228 3571.2110 5765.9422 6.2639 -88509.4664 1687.8545 0.0000 0.0000 0.0000 -75009.9718 0.0000 -75009.9718 -75009.9718 0.0000 -3853.4568 -3854.3865 369451.9076 -3853.4568 -3854.3865 PRESSURE: 793 -4095.89 -58.5259 -29.7556 -58.5259 -4169.48 31.8688 -29.7556 31.8688 -3150.56 GPRESSURE: 793 -4111.79 -56.1285 -24.2236 -58.1464 -4191 38.1182 -16.0726 34.3684 -3149.74 ENERGY: 793 2483.2805 3565.4790 5765.4869 6.2883 -88527.6396 1700.9318 0.0000 0.0000 0.0000 -75006.1732 0.0000 -75006.1732 -75006.1732 0.0000 -3805.3098 -3817.5087 369451.9076 -3805.3098 -3817.5087 LINE MINIMIZER BRACKET: DX 0.00041603 0.000832061 DU -5.0136 3.79865 DUDX -17787.8 -6610.34 15852 PRESSURE: 794 -4137.06 -57.7238 -26.0136 -57.7238 -4207.68 35.1618 -26.0136 35.1618 -3170.48 GPRESSURE: 794 -4143.72 -56.7294 -22.9472 -58.2638 -4216.99 41.9069 -14.3374 38.4312 -3169.59 ENERGY: 794 2471.3045 3569.0481 5765.7930 6.2695 -88514.7942 1691.5654 0.0000 0.0000 0.0000 -75010.8137 0.0000 -75010.8137 -75010.8137 0.0000 -3838.4074 -3843.4313 369451.9076 -3838.4074 -3843.4313 LINE MINIMIZER BRACKET: DX 0.000246079 0.000585982 DU -0.841876 4.64053 DUDX -6610.34 16.5914 15852 LINE MINIMIZER REDUCING GRADIENT FROM 32836.4 TO 32.8364 PRESSURE: 795 -4145.68 -58.306 -26.9082 -58.306 -4212.98 36.6197 -26.9082 36.6197 -3170.6 GPRESSURE: 795 -4143.27 -58.382 -23.9393 -58.0805 -4212.08 42.04 -15.3747 38.5758 -3157.97 ENERGY: 795 2475.4464 3568.6914 5765.5046 6.2991 -88535.4049 1698.4371 0.0000 0.0000 0.0000 -75021.0264 0.0000 -75021.0264 -75021.0264 0.0000 -3843.0844 -3837.7752 369451.9076 -3843.0844 -3837.7752 PRESSURE: 796 -4156.74 -58.7744 -27.6962 -58.7744 -4220.43 38.0285 -27.6962 38.0285 -3172.88 GPRESSURE: 796 -4143.16 -59.8814 -24.9015 -57.7454 -4207.17 42.0955 -16.3644 38.6421 -3146.47 ENERGY: 796 2482.9946 3569.4727 5765.2584 6.3366 -88556.2153 1705.7048 0.0000 0.0000 0.0000 -75026.4483 0.0000 -75026.4483 -75026.4483 0.0000 -3850.0166 -3832.2650 369451.9076 -3850.0166 -3832.2650 PRESSURE: 797 -4185.81 -59.7272 -29.0147 -59.7272 -4241.53 40.671 -29.0147 40.671 -3184.38 GPRESSURE: 797 -4143.53 -62.7995 -26.8014 -57.0047 -4197.03 41.9338 -18.2933 38.4683 -3124.25 ENERGY: 797 2508.3476 3574.4566 5764.8931 6.4355 -88598.4231 1721.4980 0.0000 0.0000 0.0000 -75022.7923 0.0000 -75022.7923 -75022.7923 0.0000 -3870.5762 -3821.6012 369451.9076 -3870.5762 -3821.6012 LINE MINIMIZER BRACKET: DX 0.000384529 0.000769058 DU -5.42192 3.65594 DUDX -20362.1 -7823.3 17491.7 PRESSURE: 798 -4164.93 -59.0521 -28.1625 -59.0521 -4226.14 38.8374 -28.1625 38.8374 -3175.61 GPRESSURE: 798 -4143.33 -60.7806 -25.5153 -57.5112 -4204.1 42.0454 -16.9911 38.5921 -3139.6 ENERGY: 798 2489.4119 3570.5336 5765.1266 6.3640 -88569.3595 1710.4327 0.0000 0.0000 0.0000 -75027.4907 0.0000 -75027.4907 -75027.4907 0.0000 -3855.5632 -3829.0062 369451.9076 -3855.5632 -3829.0062 LINE MINIMIZER BRACKET: DX 0.000239188 0.00052987 DU -1.04244 4.69838 DUDX -7823.3 13.7179 17491.7 LINE MINIMIZER REDUCING GRADIENT FROM 29474.8 TO 29.4748 PRESSURE: 799 -4157.1 -57.9241 -26.1912 -57.9241 -4221.62 42.7965 -26.1912 42.7965 -3165.55 GPRESSURE: 799 -4134.77 -62.4254 -25.0896 -56.7119 -4196 45.6254 -16.36 42.11 -3132.52 ENERGY: 799 2488.3683 3572.0271 5764.8088 6.3853 -88585.5664 1716.8631 0.0000 0.0000 0.0000 -75037.1139 0.0000 -75037.1139 -75037.1139 0.0000 -3848.0900 -3821.0980 369451.9076 -3848.0900 -3821.0980 PRESSURE: 800 -4151.21 -56.7171 -24.1375 -56.7171 -4219.1 46.6554 -24.1375 46.6554 -3157.47 GPRESSURE: 800 -4126.24 -63.9812 -24.6306 -55.8159 -4187.88 49.0985 -15.6772 45.5252 -3125.57 TIMING: 800 CPU: 111.904, 0.138383/step Wall: 111.904, 0.138383/step, 0.123007 hours remaining, 2583.894531 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 2490.2584 3574.6526 5764.5278 6.4128 -88601.8522 1723.6512 0.0000 0.0000 0.0000 -75042.3493 0.0000 -75042.3493 -75042.3493 0.0000 -3842.5920 -3813.2293 369451.9076 -3842.5920 -3813.2293 PRESSURE: 801 -4145.96 -54.2932 -20.0028 -54.2932 -4220.29 54.0927 -20.0028 54.0927 -3147.65 GPRESSURE: 801 -4109.9 -67.0835 -23.8668 -53.9743 -4171.77 55.7773 -14.4033 52.0548 -3112.41 ENERGY: 801 2502.8969 3583.2890 5764.0759 6.4863 -88635.1246 1738.3540 0.0000 0.0000 0.0000 -75040.0225 0.0000 -75040.0225 -75040.0225 0.0000 -3837.9675 -3798.0276 369451.9076 -3837.9675 -3798.0276 LINE MINIMIZER BRACKET: DX 0.000400013 0.000800026 DU -5.23548 2.32682 DUDX -18718.2 -7905.28 13915.3 PRESSURE: 802 -4148.37 -55.8521 -22.6528 -55.8521 -4218.59 49.4211 -22.6528 49.4211 -3152.93 GPRESSURE: 802 -4120.25 -65.1365 -24.3462 -55.1673 -4181.99 51.5875 -15.219 47.9625 -3120.67 ENERGY: 802 2493.5043 3577.2867 5764.3457 6.4368 -88613.9474 1728.8475 0.0000 0.0000 0.0000 -75043.5263 0.0000 -75043.5263 -75043.5263 0.0000 -3839.9628 -3807.6364 369451.9076 -3839.9628 -3807.6364 LINE MINIMIZER BRACKET: DX 0.000292426 0.000507599 DU -1.177 3.50382 DUDX -7905.28 38.7137 13915.3 PRESSURE: 803 -4148.62 -55.9272 -22.786 -55.9272 -4218.61 49.1283 -22.786 49.1283 -3153.33 GPRESSURE: 803 -4120.86 -65.0094 -24.3581 -55.2207 -4182.6 51.3215 -15.2491 47.7034 -3121.16 ENERGY: 803 2493.1087 3576.9962 5764.3630 6.4343 -88612.7443 1728.3188 0.0000 0.0000 0.0000 -75043.5234 0.0000 -75043.5234 -75043.5234 0.0000 -3840.1873 -3808.2037 369451.9076 -3840.1873 -3808.2037 LINE MINIMIZER BRACKET: DX 2.92426e-05 0.000507599 DU -0.00296357 3.50382 DUDX -757.352 38.7137 13915.3 PRESSURE: 804 -4148.4 -55.8673 -22.6689 -55.8673 -4218.59 49.3786 -22.6689 49.3786 -3152.98 GPRESSURE: 804 -4120.33 -65.1237 -24.3454 -55.18 -4182.07 51.5488 -15.2209 47.9247 -3120.74 ENERGY: 804 2493.4487 3577.2462 5764.3481 6.4364 -88613.7767 1728.7743 0.0000 0.0000 0.0000 -75043.5230 0.0000 -75043.5230 -75043.5230 0.0000 -3839.9887 -3807.7106 369451.9076 -3839.9887 -3807.7106 LINE MINIMIZER BRACKET: DX 4.04151e-06 0.000507599 DU -0.00333509 3.50382 DUDX -71.3005 38.7137 13915.3 PRESSURE: 805 -4148.37 -55.8531 -22.6553 -55.8531 -4218.59 49.4167 -22.6553 49.4167 -3152.93 GPRESSURE: 805 -4120.26 -65.1347 -24.347 -55.168 -4182 51.5835 -15.22 47.9584 -3120.68 ENERGY: 805 2493.4987 3577.2827 5764.3459 6.4368 -88613.9295 1728.8402 0.0000 0.0000 0.0000 -75043.5253 0.0000 -75043.5253 -75043.5253 0.0000 -3839.9646 -3807.6432 369451.9076 -3839.9646 -3807.6432 LINE MINIMIZER BRACKET: DX 4.04151e-07 0.000507599 DU -0.00105491 3.50382 DUDX 27.7208 38.7137 13915.3 PRESSURE: 806 -4148.37 -55.8521 -22.6528 -55.8521 -4218.59 49.4211 -22.6528 49.4211 -3152.93 GPRESSURE: 806 -4120.25 -65.1365 -24.3462 -55.1673 -4181.99 51.5875 -15.219 47.9625 -3120.67 ENERGY: 806 2493.5043 3577.2867 5764.3457 6.4368 -88613.9473 1728.8475 0.0000 0.0000 0.0000 -75043.5263 0.0000 -75043.5263 -75043.5263 0.0000 -3839.9628 -3807.6364 369451.9076 -3839.9628 -3807.6364 LINE MINIMIZER REDUCING GRADIENT FROM 29542.4 TO 29.5424 PRESSURE: 807 -4131.67 -54.7299 -19.5732 -54.7299 -4198.55 45.3715 -19.5732 45.3715 -3141.04 GPRESSURE: 807 -4121.26 -64.3337 -22.2428 -52.8729 -4181.21 47.4998 -13.4678 44.4356 -3127.97 ENERGY: 807 2483.8543 3580.5471 5763.9695 6.4410 -88622.5368 1734.5761 0.0000 0.0000 0.0000 -75053.1487 0.0000 -75053.1487 -75053.1487 0.0000 -3823.7551 -3810.1467 369451.9076 -3823.7551 -3810.1467 PRESSURE: 808 -4116.98 -53.5917 -16.4656 -53.5917 -4180.57 41.2061 -16.4656 41.2061 -3131.18 GPRESSURE: 808 -4122.33 -63.484 -20.2057 -50.5293 -4180.47 43.3037 -11.7589 40.8028 -3135.44 ENERGY: 808 2476.6449 3584.9233 5763.6288 6.4497 -88631.3019 1740.6438 0.0000 0.0000 0.0000 -75059.0114 0.0000 -75059.0114 -75059.0114 0.0000 -3809.5788 -3812.7509 369451.9076 -3809.5788 -3812.7509 PRESSURE: 809 -4093.68 -51.4949 -9.89389 -51.4949 -4150.36 32.881 -9.89389 32.881 -3117.32 GPRESSURE: 809 -4124.69 -61.8618 -16.0698 -45.9184 -4178.71 34.9246 -8.21584 33.5533 -3150.66 ENERGY: 809 2469.5631 3597.0141 5763.0533 6.4803 -88649.1983 1753.8394 0.0000 0.0000 0.0000 -75059.2482 0.0000 -75059.2482 -75059.2482 0.0000 -3787.1197 -3818.0201 369451.9076 -3787.1197 -3818.0201 PRESSURE: 810 -4070.59 -47.281 4.38995 -47.281 -4113.7 15.5999 4.38995 15.5999 -3112.91 GPRESSURE: 810 -4129.31 -58.2106 -7.94804 -36.2707 -4174.74 17.5429 -0.967038 18.443 -3182.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 2484.9556 3634.4857 5762.3242 6.5948 -88686.6534 1784.8146 0.0000 0.0000 0.0000 -75013.4786 0.0000 -75013.4786 -75013.4786 0.0000 -3765.7350 -3828.6878 369451.9076 -3765.7350 -3828.6878 LINE MINIMIZER BRACKET: DX 0.000781086 0.00156217 DU -0.236732 45.7696 DUDX -10084.2 9508.31 49312.7 PRESSURE: 811 -4103.96 -52.505 -13.1538 -52.505 -4163.93 36.9438 -13.1538 36.9438 -3122.95 GPRESSURE: 811 -4123.51 -62.6533 -18.0978 -48.1626 -4179.49 39.0103 -9.9676 37.0887 -3143.13 ENERGY: 811 2471.7712 3590.6003 5763.3145 6.4632 -88640.3896 1747.2651 0.0000 0.0000 0.0000 -75060.9753 0.0000 -75060.9753 -75060.9753 0.0000 -3796.9443 -3815.3788 369451.9076 -3796.9443 -3815.3788 LINE MINIMIZER BRACKET: DX 0.000402607 0.000378479 DU -1.96387 1.72714 DUDX -10084.2 -5.49485 9508.31 LINE MINIMIZER REDUCING GRADIENT FROM 23397.3 TO 23.3973 PRESSURE: 812 -4132.14 -64.2529 -16.2518 -64.2529 -4179.12 50.8241 -16.2518 50.8241 -3144.41 GPRESSURE: 812 -4149.9 -70.5062 -24.6432 -53.4857 -4195.16 53.0934 -17.2749 51.743 -3160.65 ENERGY: 812 2466.3359 3602.4413 5762.6992 6.3909 -88669.7676 1758.9973 0.0000 0.0000 0.0000 -75072.9029 0.0000 -75072.9029 -75072.9029 0.0000 -3818.5561 -3835.2368 369451.9076 -3818.5561 -3835.2368 PRESSURE: 813 -4167.68 -75.8009 -18.5353 -75.8009 -4200.96 64.5927 -18.5353 64.5927 -3172.3 GPRESSURE: 813 -4177.34 -78.1141 -30.6006 -58.5883 -4211.4 67.0626 -23.9566 66.2878 -3178.86 ENERGY: 813 2473.2156 3617.7253 5762.1799 6.3316 -88699.4666 1771.7589 0.0000 0.0000 0.0000 -75068.2552 0.0000 -75068.2552 -75068.2552 0.0000 -3846.9796 -3855.8648 369451.9076 -3846.9796 -3855.8648 LINE MINIMIZER BRACKET: DX 0.00085891 0.00085891 DU -11.9276 4.64765 DUDX -23397.3 -4223.03 15027.9 PRESSURE: 814 -4139.28 -66.7611 -16.8446 -66.7611 -4183.29 53.879 -16.8446 53.879 -3149.98 GPRESSURE: 814 -4155.8 -72.1563 -26.0232 -54.5829 -4198.63 56.1952 -18.8187 54.9669 -3164.6 ENERGY: 814 2466.7895 3605.4964 5762.5772 6.3768 -88676.2317 1761.7045 0.0000 0.0000 0.0000 -75073.2873 0.0000 -75073.2873 -75073.2873 0.0000 -3824.1856 -3839.6769 369451.9076 -3824.1856 -3839.6769 LINE MINIMIZER BRACKET: DX 0.000188247 0.000670663 DU -0.384354 5.03201 DUDX -4223.03 -11.0836 15027.9 LINE MINIMIZER REDUCING GRADIENT FROM 31007.7 TO 31.0077 PRESSURE: 815 -4150.79 -64.706 -17.7003 -64.706 -4205.71 53.8157 -17.7003 53.8157 -3168.2 GPRESSURE: 815 -4150.04 -69.5029 -28.6204 -49.9872 -4203.71 55.6869 -22.0806 54.2722 -3169.64 ENERGY: 815 2466.9879 3612.1448 5762.2533 6.3089 -88698.9173 1768.5380 0.0000 0.0000 0.0000 -75082.6844 0.0000 -75082.6844 -75082.6844 0.0000 -3841.5688 -3841.1294 369451.9076 -3841.5688 -3841.1294 PRESSURE: 816 -4164.44 -62.7219 -18.4701 -62.7219 -4230.25 53.7064 -18.4701 53.7064 -3188.43 GPRESSURE: 816 -4144.4 -66.8978 -31.1622 -45.4607 -4208.84 55.1228 -25.2815 53.5147 -3174.8 ENERGY: 816 2469.8021 3619.8114 5761.9621 6.2504 -88721.7191 1775.6779 0.0000 0.0000 0.0000 -75088.2151 0.0000 -75088.2151 -75088.2151 0.0000 -3861.0391 -3842.6771 369451.9076 -3861.0391 -3842.6771 PRESSURE: 817 -4198.35 -58.7528 -19.4557 -58.7528 -4285.58 53.2009 -19.4557 53.2009 -3235 GPRESSURE: 817 -4133.59 -61.6284 -35.8101 -36.3556 -4219.18 53.6542 -31.2093 51.6774 -3185.59 ENERGY: 817 2483.3227 3638.1913 5761.4773 6.1621 -88767.7594 1790.9102 0.0000 0.0000 0.0000 -75087.6957 0.0000 -75087.6957 -75087.6957 0.0000 -3906.3085 -3846.1196 369451.9076 -3906.3085 -3846.1196 LINE MINIMIZER BRACKET: DX 0.000363828 0.000727656 DU -5.53072 0.519396 DUDX -20458.7 -9864.98 11480.8 PRESSURE: 818 -4179.12 -60.8496 -19.0075 -60.8496 -4255.01 53.5098 -19.0075 53.5098 -3209.13 GPRESSURE: 818 -4139.24 -64.4328 -33.3894 -41.1952 -4213.65 54.484 -28.112 52.7 -3179.75 ENERGY: 818 2474.7929 3627.8764 5761.7199 6.2045 -88743.1007 1782.6193 0.0000 0.0000 0.0000 -75089.8876 0.0000 -75089.8876 -75089.8876 0.0000 -3881.0847 -3844.2127 369451.9076 -3881.0847 -3844.2127 LINE MINIMIZER BRACKET: DX 0.000339279 0.000388377 DU -1.67249 2.19189 DUDX -9864.98 59.4035 11480.8 PRESSURE: 819 -4177.55 -61.0326 -18.9453 -61.0326 -4252.44 53.5196 -18.9453 53.5196 -3206.95 GPRESSURE: 819 -4139.73 -64.675 -33.1553 -41.6169 -4213.16 54.5384 -27.819 52.772 -3179.22 ENERGY: 819 2474.1908 3627.0302 5761.7428 6.2087 -88740.9400 1781.9127 0.0000 0.0000 0.0000 -75089.8548 0.0000 -75089.8548 -75089.8548 0.0000 -3878.9800 -3844.0371 369451.9076 -3878.9800 -3844.0371 LINE MINIMIZER BRACKET: DX 3.39279e-05 0.000388377 DU -0.0328032 2.19189 DUDX -935.241 59.4035 11480.8 PRESSURE: 820 -4178.96 -60.8647 -19.0055 -60.8647 -4254.75 53.5101 -19.0055 53.5101 -3208.9 GPRESSURE: 820 -4139.29 -64.4536 -33.3702 -41.2347 -4213.6 54.489 -28.0869 52.7062 -3179.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 2474.7317 3627.7914 5761.7222 6.2049 -88742.8820 1782.5485 0.0000 0.0000 0.0000 -75089.8833 0.0000 -75089.8833 -75089.8833 0.0000 -3880.8707 -3844.1926 369451.9076 -3880.8707 -3844.1926 LINE MINIMIZER BRACKET: DX 3.39279e-06 0.000388377 DU -0.00434713 2.19189 DUDX -40.0876 59.4035 11480.8 PRESSURE: 821 -4179.1 -60.8514 -19.007 -60.8514 -4254.99 53.51 -19.007 53.51 -3209.1 GPRESSURE: 821 -4139.24 -64.4352 -33.3872 -41.1995 -4213.65 54.4846 -28.1092 52.7007 -3179.74 ENERGY: 821 2474.7868 3627.8679 5761.7201 6.2046 -88743.0791 1782.6122 0.0000 0.0000 0.0000 -75089.8876 0.0000 -75089.8876 -75089.8876 0.0000 -3881.0636 -3844.2110 369451.9076 -3881.0636 -3844.2110 LINE MINIMIZER BRACKET: DX 3.39279e-07 0.000388377 DU -5.99075e-05 2.19189 DUDX 49.4566 59.4035 11480.8 PRESSURE: 822 -4179.12 -60.8496 -19.0075 -60.8496 -4255.01 53.5098 -19.0075 53.5098 -3209.13 GPRESSURE: 822 -4139.24 -64.4328 -33.3894 -41.1952 -4213.65 54.484 -28.112 52.7 -3179.75 ENERGY: 822 2474.7929 3627.8764 5761.7199 6.2045 -88743.1007 1782.6193 0.0000 0.0000 0.0000 -75089.8876 0.0000 -75089.8876 -75089.8876 0.0000 -3881.0847 -3844.2127 369451.9076 -3881.0847 -3844.2127 LINE MINIMIZER REDUCING GRADIENT FROM 26336.6 TO 26.3366 PRESSURE: 823 -4186.19 -58.6432 -17.584 -58.6432 -4256.29 49.4611 -17.584 49.4611 -3204.46 GPRESSURE: 823 -4143.09 -64.9466 -31.5892 -40.9093 -4211.88 49.6015 -26.8833 47.2649 -3178.1 ENERGY: 823 2473.3978 3629.5447 5761.4852 6.1802 -88757.3486 1788.1437 0.0000 0.0000 0.0000 -75098.5969 0.0000 -75098.5969 -75098.5969 0.0000 -3882.3136 -3844.3561 369451.9076 -3882.3136 -3844.3561 PRESSURE: 824 -4195.07 -56.3868 -16.0935 -56.3868 -4259.12 45.3941 -16.0935 45.3941 -3201.38 GPRESSURE: 824 -4146.92 -65.3996 -29.7771 -40.5665 -4209.85 44.6816 -25.6413 41.7819 -3176.37 ENERGY: 824 2474.2954 3632.0091 5761.2795 6.1642 -88771.5375 1793.9351 0.0000 0.0000 0.0000 -75103.8543 0.0000 -75103.8543 -75103.8543 0.0000 -3885.1885 -3844.3793 369451.9076 -3885.1885 -3844.3793 PRESSURE: 825 -4218.95 -51.9147 -12.8476 -51.9147 -4270.65 37.3156 -12.8476 37.3156 -3200.72 GPRESSURE: 825 -4155.23 -66.3167 -26.0698 -39.9163 -4206.22 34.8127 -23.0773 30.806 -3173.4 ENERGY: 825 2482.9822 3639.3277 5760.9545 6.1566 -88800.6128 1806.3428 0.0000 0.0000 0.0000 -75104.8489 0.0000 -75104.8489 -75104.8489 0.0000 -3896.7761 -3844.9492 369451.9076 -3896.7761 -3844.9492 PRESSURE: 826 -4289.46 -42.8259 -5.1827 -42.8259 -4315.09 20.9634 -5.1827 20.9634 -3219.82 GPRESSURE: 826 -4172.55 -67.8895 -18.2448 -38.4714 -4198.6 14.557 -17.4803 8.34854 -3167.81 ENERGY: 826 2528.1070 3663.5363 5760.6495 6.2411 -88859.9064 1834.6401 0.0000 0.0000 0.0000 -75066.7325 0.0000 -75066.7325 -75066.7325 0.0000 -3941.4588 -3846.3202 369451.9076 -3941.4588 -3846.3202 LINE MINIMIZER BRACKET: DX 0.000782208 0.00156442 DU -0.994604 38.1165 DUDX -9581.82 7282.09 41498.1 PRESSURE: 827 -4207.89 -53.7932 -14.2752 -53.7932 -4264.82 40.7675 -14.2752 40.7675 -3200.18 GPRESSURE: 827 -4151.68 -65.9076 -27.6663 -40.1664 -4207.73 39.0432 -24.1895 35.5039 -3174.66 ENERGY: 827 2478.1595 3635.8228 5761.0787 6.1558 -88788.1883 1800.9246 0.0000 0.0000 0.0000 -75106.0469 0.0000 -75106.0469 -75106.0469 0.0000 -3890.9623 -3844.6906 369451.9076 -3890.9623 -3844.6906 LINE MINIMIZER BRACKET: DX 0.000449244 0.000332965 DU -2.19252 1.19791 DUDX -9581.82 87.7961 7282.09 PRESSURE: 828 -4206.48 -54.0422 -14.4746 -54.0422 -4264.16 41.2409 -14.4746 41.2409 -3200.18 GPRESSURE: 828 -4151.19 -65.8467 -27.8922 -40.1971 -4207.96 39.6192 -24.3477 36.1451 -3174.81 ENERGY: 828 2477.6366 3635.3941 5761.0971 6.1562 -88786.5119 1800.2092 0.0000 0.0000 0.0000 -75106.0187 0.0000 -75106.0187 -75106.0187 0.0000 -3890.2721 -3844.6510 369451.9076 -3890.2721 -3844.6510 LINE MINIMIZER BRACKET: DX 4.49244e-05 0.000332965 DU -0.0281304 1.19791 DUDX -880.998 87.7961 7282.09 PRESSURE: 829 -4207.75 -53.8153 -14.2969 -53.8153 -4264.75 40.8133 -14.2969 40.8133 -3200.18 GPRESSURE: 829 -4151.64 -65.8986 -27.6906 -40.1662 -4207.75 39.0992 -24.2068 35.5665 -3174.67 ENERGY: 829 2478.1059 3635.7794 5761.0806 6.1558 -88788.0225 1800.8529 0.0000 0.0000 0.0000 -75106.0478 0.0000 -75106.0478 -75106.0478 0.0000 -3890.8941 -3844.6884 369451.9076 -3890.8941 -3844.6884 LINE MINIMIZER BRACKET: DX 4.04319e-05 4.49244e-06 DU -0.0291197 0.000989262 DUDX -880.998 -9.15197 87.7961 LINE MINIMIZER REDUCING GRADIENT FROM 29433.7 TO 29.4337 PRESSURE: 830 -4145.58 -61.8476 -22.8016 -61.8476 -4198.85 52.2047 -22.8016 52.2047 -3147.03 GPRESSURE: 830 -4128.39 -74.9563 -30.6178 -51.175 -4182.37 52.0697 -28.749 48.7131 -3151 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 2471.3682 3629.1517 5760.6132 6.1613 -88799.8560 1812.8538 0.0000 0.0000 0.0000 -75119.7078 0.0000 -75119.7078 -75119.7078 0.0000 -3830.4854 -3820.5861 369451.9076 -3830.4854 -3820.5861 PRESSURE: 831 -4091.97 -69.6622 -30.5938 -69.6622 -4140.69 63.3751 -30.5938 63.3751 -3101.65 GPRESSURE: 831 -4105.97 -83.7089 -32.9692 -61.9162 -4157.07 64.7672 -32.6913 61.5826 -3127.98 ENERGY: 831 2475.8909 3625.9958 5760.2378 6.1757 -88812.0686 1826.0548 0.0000 0.0000 0.0000 -75117.7136 0.0000 -75117.7136 -75117.7136 0.0000 -3778.1019 -3797.0100 369451.9076 -3778.1019 -3797.0100 LINE MINIMIZER BRACKET: DX 0.000725129 0.000725129 DU -13.66 1.99424 DUDX -29433.7 -8032.24 13450.9 PRESSURE: 832 -4124.66 -64.769 -25.7902 -64.769 -4176.31 56.4283 -25.7902 56.4283 -3129.3 GPRESSURE: 832 -4120 -78.2342 -31.5621 -55.1886 -4172.96 56.8701 -30.2885 53.5762 -3142.43 ENERGY: 832 2471.7369 3627.5698 5760.4627 6.1656 -88804.4097 1817.6279 0.0000 0.0000 0.0000 -75120.8467 0.0000 -75120.8467 -75120.8467 0.0000 -3810.0893 -3811.7957 369451.9076 -3810.0893 -3811.7957 LINE MINIMIZER BRACKET: DX 0.000270088 0.000455041 DU -1.1389 3.13313 DUDX -8032.24 -42.9212 13450.9 PRESSURE: 833 -4121.2 -65.2784 -26.2732 -65.2784 -4172.56 57.1275 -26.2732 57.1275 -3126.4 GPRESSURE: 833 -4118.54 -78.8034 -31.701 -55.8838 -4171.32 57.664 -30.5287 54.3816 -3140.98 ENERGY: 833 2471.9528 3627.3507 5760.4386 6.1665 -88805.1404 1818.4488 0.0000 0.0000 0.0000 -75120.7830 0.0000 -75120.7830 -75120.7830 0.0000 -3806.7189 -3810.2780 369451.9076 -3806.7189 -3810.2780 LINE MINIMIZER BRACKET: DX 0.000270088 4.55041e-05 DU -1.1389 0.0637516 DUDX -8032.24 -42.9212 1304.53 PRESSURE: 834 -4124.3 -64.8206 -25.8401 -64.8206 -4175.94 56.4946 -25.8401 56.4946 -3129 GPRESSURE: 834 -4119.84 -78.2919 -31.5774 -55.2588 -4172.8 56.9457 -30.3142 53.6534 -3142.27 ENERGY: 834 2471.7565 3627.5473 5760.4603 6.1657 -88804.4761 1817.7098 0.0000 0.0000 0.0000 -75120.8365 0.0000 -75120.8365 -75120.8365 0.0000 -3809.7439 -3811.6372 369451.9076 -3809.7439 -3811.6372 LINE MINIMIZER BRACKET: DX 0.000270088 4.55041e-06 DU -1.1389 0.0102131 DUDX -8032.24 -42.9212 91.9613 PRESSURE: 835 -4124.62 -64.7744 -25.7983 -64.7744 -4176.27 56.4339 -25.7983 56.4339 -3129.27 GPRESSURE: 835 -4119.98 -78.2402 -31.5667 -55.196 -4172.94 56.8766 -30.2942 53.583 -3142.41 ENERGY: 835 2471.7389 3627.5675 5760.4624 6.1656 -88804.4139 1817.6361 0.0000 0.0000 0.0000 -75120.8433 0.0000 -75120.8433 -75120.8433 0.0000 -3810.0522 -3811.7774 369451.9076 -3810.0522 -3811.7774 LINE MINIMIZER BRACKET: DX 0.000270088 4.55041e-07 DU -1.1389 0.00337838 DUDX -8032.24 -42.9212 -29.3591 PRESSURE: 836 -4124.66 -64.769 -25.7902 -64.769 -4176.31 56.4283 -25.7902 56.4283 -3129.3 GPRESSURE: 836 -4120 -78.2342 -31.5621 -55.1886 -4172.96 56.8701 -30.2885 53.5762 -3142.43 ENERGY: 836 2471.7369 3627.5698 5760.4627 6.1656 -88804.4097 1817.6279 0.0000 0.0000 0.0000 -75120.8467 0.0000 -75120.8467 -75120.8467 0.0000 -3810.0893 -3811.7957 369451.9076 -3810.0893 -3811.7957 LINE MINIMIZER REDUCING GRADIENT FROM 32991.3 TO 32.9913 PRESSURE: 837 -4089.78 -62.9028 -26.9241 -62.9028 -4147.55 51.3631 -26.9241 51.3631 -3112.36 GPRESSURE: 837 -4105.07 -74.7084 -29.49 -53.2385 -4164.01 53.2593 -28.3686 50.2799 -3134.61 ENERGY: 837 2468.3908 3621.9728 5760.1746 6.1805 -88810.9036 1824.1677 0.0000 0.0000 0.0000 -75130.0172 0.0000 -75130.0172 -75130.0172 0.0000 -3783.2289 -3801.2317 369451.9076 -3783.2289 -3801.2317 PRESSURE: 838 -4057.31 -61.1042 -27.9647 -61.1042 -4121.25 46.2894 -27.9647 46.2894 -3097.61 GPRESSURE: 838 -4090.33 -71.1995 -27.3595 -51.3136 -4155.28 49.6148 -26.3998 46.9618 -3126.95 ENERGY: 838 2467.6719 3617.3508 5759.9139 6.2008 -88817.6611 1831.0245 0.0000 0.0000 0.0000 -75135.4992 0.0000 -75135.4992 -75135.4992 0.0000 -3758.7257 -3790.8546 369451.9076 -3758.7257 -3790.8546 PRESSURE: 839 -3999.24 -57.5823 -29.5758 -57.5823 -4075.28 36.1072 -29.5758 36.1072 -3074.32 GPRESSURE: 839 -4061.02 -64.1234 -22.7795 -47.4445 -4137.7 42.2178 -22.1223 40.2422 -3111.77 ENERGY: 839 2474.1063 3611.0338 5759.4748 6.2578 -88831.4955 1845.7173 0.0000 0.0000 0.0000 -75134.9054 0.0000 -75134.9054 -75134.9054 0.0000 -3716.2791 -3770.1640 369451.9076 -3716.2791 -3770.1640 LINE MINIMIZER BRACKET: DX 0.000339129 0.000678257 DU -5.48201 0.593776 DUDX -21743.3 -10483.8 12102 PRESSURE: 840 -4029.42 -59.4776 -28.7464 -59.4776 -4098.93 41.6136 -28.7464 41.6136 -3085.79 GPRESSURE: 840 -4076.81 -67.9493 -25.2571 -49.5429 -4147.17 46.2375 -24.4452 43.892 -3119.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 2469.3371 3613.9507 5759.6976 6.2244 -88823.9853 1837.6401 0.0000 0.0000 0.0000 -75137.1354 0.0000 -75137.1354 -75137.1354 0.0000 -3738.0452 -3781.2915 369451.9076 -3738.0452 -3781.2915 LINE MINIMIZER BRACKET: DX 0.000312992 0.000365265 DU -1.6362 2.22998 DUDX -10483.8 -75.5987 12102 PRESSURE: 841 -4026.27 -59.29 -28.8459 -59.29 -4096.41 41.0448 -28.8459 41.0448 -3084.54 GPRESSURE: 841 -4075.22 -67.5713 -25.0224 -49.337 -4146.19 45.8192 -24.2276 43.5103 -3119.08 ENERGY: 841 2469.6771 3613.6080 5759.6739 6.2275 -88824.7157 1838.4304 0.0000 0.0000 0.0000 -75137.0988 0.0000 -75137.0988 -75137.0988 0.0000 -3735.7388 -3780.1610 369451.9076 -3735.7388 -3780.1610 LINE MINIMIZER BRACKET: DX 0.000312992 3.65265e-05 DU -1.6362 0.0365954 DUDX -10483.8 -75.5987 1140.74 PRESSURE: 842 -4029.09 -59.4599 -28.754 -59.4599 -4098.68 41.551 -28.754 41.551 -3085.68 GPRESSURE: 842 -4076.64 -67.9126 -25.2309 -49.5239 -4147.08 46.1896 -24.4212 43.8489 -3119.82 ENERGY: 842 2469.3698 3613.9159 5759.6952 6.2247 -88824.0589 1837.7189 0.0000 0.0000 0.0000 -75137.1344 0.0000 -75137.1344 -75137.1344 0.0000 -3737.8141 -3781.1791 369451.9076 -3737.8141 -3781.1791 LINE MINIMIZER BRACKET: DX 0.000312992 3.65265e-06 DU -1.6362 0.00103612 DUDX -10483.8 -75.5987 45.9673 PRESSURE: 843 -4029.38 -59.4752 -28.7477 -59.4752 -4098.9 41.6066 -28.7477 41.6066 -3085.78 GPRESSURE: 843 -4076.79 -67.9449 -25.2549 -49.5404 -4147.16 46.2322 -24.4431 43.887 -3119.88 ENERGY: 843 2469.3406 3613.9470 5759.6974 6.2245 -88823.9922 1837.6484 0.0000 0.0000 0.0000 -75137.1344 0.0000 -75137.1344 -75137.1344 0.0000 -3738.0199 -3781.2788 369451.9076 -3738.0199 -3781.2788 LINE MINIMIZER BRACKET: DX 0.000312992 3.8431e-07 DU -1.6362 0.0010084 DUDX -10483.8 -75.5987 -62.7852 PRESSURE: 844 -4029.42 -59.4776 -28.7464 -59.4776 -4098.93 41.6136 -28.7464 41.6136 -3085.79 GPRESSURE: 844 -4076.81 -67.9493 -25.2571 -49.5429 -4147.17 46.2375 -24.4452 43.892 -3119.89 ENERGY: 844 2469.3371 3613.9507 5759.6976 6.2244 -88823.9853 1837.6401 0.0000 0.0000 0.0000 -75137.1354 0.0000 -75137.1354 -75137.1354 0.0000 -3738.0452 -3781.2915 369451.9076 -3738.0452 -3781.2915 LINE MINIMIZER REDUCING GRADIENT FROM 20782.7 TO 20.7827 PRESSURE: 845 -4035.69 -59.7216 -27.2117 -59.7216 -4104.06 41.216 -27.2117 41.216 -3085.57 GPRESSURE: 845 -4069.33 -69.2545 -23.8275 -52.1319 -4137.32 44.6253 -21.1953 42.6587 -3107.62 ENERGY: 845 2474.3798 3609.3238 5759.4886 6.2459 -88836.0801 1842.0466 0.0000 0.0000 0.0000 -75144.5953 0.0000 -75144.5953 -75144.5953 0.0000 -3741.7756 -3771.4226 369451.9076 -3741.7756 -3771.4226 PRESSURE: 846 -4043.4 -60.0206 -25.6649 -60.0206 -4110.79 40.8071 -25.6649 40.8071 -3086.62 GPRESSURE: 846 -4061.9 -70.5702 -22.4019 -54.738 -4127.61 43.0143 -17.9375 41.4283 -3095.38 ENERGY: 846 2481.0851 3605.3727 5759.3007 6.2743 -88848.2790 1846.6407 0.0000 0.0000 0.0000 -75149.6055 0.0000 -75149.6055 -75149.6055 0.0000 -3746.9378 -3761.6309 369451.9076 -3746.9378 -3761.6309 PRESSURE: 847 -4063.17 -60.6748 -22.4251 -60.6748 -4128.52 39.9422 -22.4251 39.9422 -3092.55 GPRESSURE: 847 -4047.29 -73.1005 -19.4361 -59.8795 -4108.08 39.7939 -11.3088 38.9663 -3071.01 ENERGY: 847 2499.4988 3599.4983 5758.9883 6.3515 -88872.8604 1856.4063 0.0000 0.0000 0.0000 -75152.1172 0.0000 -75152.1172 -75152.1172 0.0000 -3761.4129 -3742.1269 369451.9076 -3761.4129 -3742.1269 PRESSURE: 848 -4120.17 -62.2567 -15.6088 -62.2567 -4182.14 37.664 -15.6088 37.664 -3120.13 GPRESSURE: 848 -4018.89 -77.9135 -13.2863 -69.9723 -4069.76 32.9541 2.21282 33.5937 -3023.09 ENERGY: 848 2556.4938 3595.8656 5758.6157 6.5864 -88923.3187 1878.3598 0.0000 0.0000 0.0000 -75127.3974 0.0000 -75127.3974 -75127.3974 0.0000 -3807.4790 -3703.9143 369451.9076 -3807.4790 -3703.9143 LINE MINIMIZER BRACKET: DX 0.000839479 0.00167896 DU -2.51178 24.7198 DUDX -9022.72 2813.46 26798 PRESSURE: 849 -4057.84 -60.4816 -23.2441 -60.4816 -4123.72 40.1508 -23.2441 40.1508 -3090.61 GPRESSURE: 849 -4050.8 -72.4696 -20.1826 -58.6131 -4112.84 40.5658 -12.9466 39.5595 -3076.87 ENERGY: 849 2494.4232 3600.6735 5759.0563 6.3303 -88866.8737 1853.9682 0.0000 0.0000 0.0000 -75152.4223 0.0000 -75152.4223 -75152.4223 0.0000 -3757.3899 -3746.8362 369451.9076 -3757.3899 -3746.8362 LINE MINIMIZER BRACKET: DX 0.000636066 0.000203413 DU -2.81687 0.305094 DUDX -9022.72 -62.9315 2813.46 PRESSURE: 850 -4058.38 -60.5057 -23.1588 -60.5057 -4124.21 40.1324 -23.1588 40.1324 -3090.8 GPRESSURE: 850 -4050.46 -72.537 -20.1052 -58.7449 -4112.39 40.4904 -12.7794 39.5026 -3076.3 TIMING: 850 CPU: 118.684, 0.135592/step Wall: 118.684, 0.135592/step, 0.118643 hours remaining, 2583.890625 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: 850 2494.9131 3600.5488 5759.0493 6.3323 -88867.4896 1854.2099 0.0000 0.0000 0.0000 -75152.4363 0.0000 -75152.4363 -75152.4363 0.0000 -3757.7963 -3746.3838 369451.9076 -3757.7963 -3746.3838 LINE MINIMIZER BRACKET: DX 2.03413e-05 0.000183072 DU -0.013961 0.319055 DUDX -62.9315 224.394 2813.46 PRESSURE: 851 -4058.31 -60.5031 -23.1708 -60.5031 -4124.15 40.1329 -23.1708 40.1329 -3090.78 GPRESSURE: 851 -4050.5 -72.5291 -20.1161 -58.7291 -4112.45 40.498 -12.8015 39.5076 -3076.37 ENERGY: 851 2494.8525 3600.5641 5759.0501 6.3321 -88867.4138 1854.1801 0.0000 0.0000 0.0000 -75152.4349 0.0000 -75152.4349 -75152.4349 0.0000 -3757.7461 -3746.4395 369451.9076 -3757.7461 -3746.4395 LINE MINIMIZER BRACKET: DX 2.50594e-06 0.000183072 DU -0.0013627 0.319055 DUDX 188.992 224.394 2813.46 PRESSURE: 852 -4058.38 -60.5057 -23.1588 -60.5057 -4124.21 40.1324 -23.1588 40.1324 -3090.8 GPRESSURE: 852 -4050.46 -72.537 -20.1052 -58.7449 -4112.39 40.4904 -12.7794 39.5026 -3076.3 ENERGY: 852 2494.9131 3600.5488 5759.0493 6.3323 -88867.4897 1854.2099 0.0000 0.0000 0.0000 -75152.4363 0.0000 -75152.4363 -75152.4363 0.0000 -3757.7963 -3746.3838 369451.9076 -3757.7963 -3746.3838 LINE MINIMIZER REDUCING GRADIENT FROM 28998.9 TO 28.9989 PRESSURE: 853 -4048.68 -62.9414 -26.3382 -62.9414 -4120.07 47.416 -26.3382 47.416 -3085.4 GPRESSURE: 853 -4023.51 -76.1315 -24.7635 -65.7533 -4092.55 47.377 -13.5671 49.3228 -3056.17 ENERGY: 853 2501.3396 3591.1173 5758.4777 6.3723 -88887.6612 1865.6525 0.0000 0.0000 0.0000 -75164.7018 0.0000 -75164.7018 -75164.7018 0.0000 -3751.3825 -3724.0757 369451.9076 -3751.3825 -3724.0757 PRESSURE: 854 -4047.34 -65.0026 -28.9043 -65.0026 -4123.83 54.3874 -28.9043 54.3874 -3087.39 GPRESSURE: 854 -3997.72 -79.3787 -28.9057 -72.435 -4073.28 53.9646 -13.8134 58.8488 -3036.75 ENERGY: 854 2518.8006 3585.1648 5758.0033 6.4298 -88908.3578 1878.1679 0.0000 0.0000 0.0000 -75161.7915 0.0000 -75161.7915 -75161.7915 0.0000 -3752.8538 -3702.5829 369451.9076 -3752.8538 -3702.5829 LINE MINIMIZER BRACKET: DX 0.000685735 0.000685735 DU -12.2655 2.91026 DUDX -28998.9 -6830.62 15487.9 PRESSURE: 855 -4047.43 -63.6242 -27.1963 -63.6242 -4120.45 49.601 -27.1963 49.601 -3085.25 GPRESSURE: 855 -4015.49 -77.1797 -26.1032 -67.8541 -4086.61 49.4446 -13.6985 52.2948 -3050.13 ENERGY: 855 2505.5444 3588.9114 5758.3211 6.3882 -88894.0303 1869.3953 0.0000 0.0000 0.0000 -75165.4699 0.0000 -75165.4699 -75165.4699 0.0000 -3751.0416 -3717.4086 369451.9076 -3751.0416 -3717.4086 LINE MINIMIZER BRACKET: DX 0.000211474 0.00047426 DU -0.768113 3.67838 DUDX -6830.62 33.3366 15487.9 PRESSURE: 856 -4047.53 -63.5565 -27.1114 -63.5565 -4120.4 49.369 -27.1114 49.369 -3085.24 GPRESSURE: 856 -4016.3 -77.0753 -25.971 -67.6453 -4087.23 49.2245 -13.6856 51.9839 -3050.74 ENERGY: 856 2505.0767 3589.1171 5758.3363 6.3865 -88893.4064 1869.0164 0.0000 0.0000 0.0000 -75165.4734 0.0000 -75165.4734 -75165.4734 0.0000 -3751.0580 -3718.0888 369451.9076 -3751.0580 -3718.0888 LINE MINIMIZER BRACKET: DX 0.000190327 2.11474e-05 DU -0.771602 0.00348888 DUDX -6830.62 -653.718 33.3366 PRESSURE: 857 -4047.48 -63.5819 -27.15 -63.5819 -4120.43 49.4654 -27.15 49.4654 -3085.25 GPRESSURE: 857 -4015.97 -77.1152 -26.0293 -67.7268 -4086.99 49.3161 -13.6953 52.1118 -3050.5 ENERGY: 857 2505.2622 3589.0346 5758.3302 6.3872 -88893.6563 1869.1675 0.0000 0.0000 0.0000 -75165.4747 0.0000 -75165.4747 -75165.4747 0.0000 -3751.0515 -3717.8186 369451.9076 -3751.0515 -3717.8186 LINE MINIMIZER BRACKET: DX 8.44295e-06 1.27045e-05 DU -0.00126852 0.0047574 DUDX -653.718 -379.453 33.3366 PRESSURE: 858 -4047.47 -63.5896 -27.1624 -63.5896 -4120.43 49.498 -27.1624 49.498 -3085.24 GPRESSURE: 858 -4015.85 -77.1285 -26.0485 -67.7554 -4086.89 49.3473 -13.6967 52.1564 -3050.4 ENERGY: 858 2505.3328 3589.0035 5758.3279 6.3874 -88893.7482 1869.2248 0.0000 0.0000 0.0000 -75165.4718 0.0000 -75165.4718 -75165.4718 0.0000 -3751.0465 -3717.7129 369451.9076 -3751.0465 -3717.7129 LINE MINIMIZER BRACKET: DX 8.44295e-06 3.19712e-06 DU -0.00126852 0.00288298 DUDX -653.718 -379.453 -275.604 PRESSURE: 859 -4047.48 -63.5819 -27.15 -63.5819 -4120.43 49.4654 -27.15 49.4654 -3085.25 GPRESSURE: 859 -4015.97 -77.1152 -26.0293 -67.7268 -4086.99 49.3161 -13.6953 52.1118 -3050.5 ENERGY: 859 2505.2622 3589.0346 5758.3302 6.3872 -88893.6563 1869.1675 0.0000 0.0000 0.0000 -75165.4747 0.0000 -75165.4747 -75165.4747 0.0000 -3751.0515 -3717.8186 369451.9076 -3751.0515 -3717.8186 LDB: ============= START OF LOAD BALANCING ============== 150.377 LDB: ============== END OF LOAD BALANCING =============== 150.377 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 150.377 LINE MINIMIZER REDUCING GRADIENT FROM 31070.9 TO 31.0709 PRESSURE: 860 -4043.59 -62.0994 -25.8783 -62.0994 -4113.05 45.0228 -25.8783 45.0228 -3082.38 GPRESSURE: 860 -4021.76 -74.5123 -25.9303 -67.13 -4091.12 46.9309 -12.1911 50.9706 -3054.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 2499.9875 3585.0310 5757.9381 6.3776 -88898.6663 1875.0869 0.0000 0.0000 0.0000 -75174.2452 0.0000 -75174.2452 -75174.2452 0.0000 -3746.3399 -3722.5502 369451.9076 -3746.3399 -3722.5502 PRESSURE: 861 -4041.77 -60.6929 -24.5737 -60.6929 -4107.73 40.4461 -24.5737 40.4461 -3081.44 GPRESSURE: 861 -4027.64 -71.9825 -25.8107 -66.6192 -4095.27 44.4519 -10.6525 49.7323 -3059.16 ENERGY: 861 2496.8103 3581.9072 5757.5720 6.3695 -88903.8255 1881.2862 0.0000 0.0000 0.0000 -75179.8804 0.0000 -75179.8804 -75179.8804 0.0000 -3743.6475 -3727.3562 369451.9076 -3743.6475 -3727.3562 PRESSURE: 862 -4044.13 -57.6955 -21.7908 -57.6955 -4103.35 31.0936 -21.7908 31.0936 -3085.15 GPRESSURE: 862 -4039.41 -66.7318 -25.3808 -65.4445 -4103.78 39.3761 -7.38036 47.178 -3068.04 ENERGY: 862 2496.7674 3578.2939 5756.9175 6.3572 -88914.5070 1894.5531 0.0000 0.0000 0.0000 -75181.6179 0.0000 -75181.6179 -75181.6179 0.0000 -3744.2112 -3737.0797 369451.9076 -3744.2112 -3737.0797 PRESSURE: 863 -4073.3 -51.4034 -15.705 -51.4034 -4119.05 11.3024 -15.705 11.3024 -3114.83 GPRESSURE: 863 -4063.29 -55.8962 -23.9882 -62.9743 -4120.98 28.4397 -0.300003 41.3708 -3086.23 ENERGY: 863 2522.1755 3581.5651 5755.9171 6.3491 -88937.4063 1924.7865 0.0000 0.0000 0.0000 -75146.6130 0.0000 -75146.6130 -75146.6130 0.0000 -3769.0602 -3756.8333 369451.9076 -3769.0602 -3756.8333 LINE MINIMIZER BRACKET: DX 0.000668861 0.00133772 DU -1.73753 35.0049 DUDX -12147.3 6911.27 45672.5 PRESSURE: 864 -4042.39 -58.8052 -22.7697 -58.8052 -4104.07 34.5061 -22.7697 34.5061 -3082.94 GPRESSURE: 864 -4035.18 -68.658 -25.5051 -65.8868 -4100.76 41.2224 -8.5378 48.1027 -3064.79 ENERGY: 864 2495.8074 3579.2011 5757.1434 6.3610 -88910.6102 1889.5952 0.0000 0.0000 0.0000 -75182.5020 0.0000 -75182.5020 -75182.5020 0.0000 -3743.1337 -3733.5754 369451.9076 -3743.1337 -3733.5754 LINE MINIMIZER BRACKET: DX 0.000425793 0.000243068 DU -2.62162 0.88409 DUDX -12147.3 -34.7806 6911.27 PRESSURE: 865 -4042.54 -58.6941 -22.6755 -58.6941 -4103.94 34.1562 -22.6755 34.1562 -3083.15 GPRESSURE: 865 -4035.63 -68.465 -25.4953 -65.8416 -4101.05 41.0287 -8.42531 47.9992 -3065.15 ENERGY: 865 2495.8532 3579.0896 5757.1202 6.3606 -88911.0129 1890.0839 0.0000 0.0000 0.0000 -75182.5055 0.0000 -75182.5055 -75182.5055 0.0000 -3743.2112 -3733.9419 369451.9076 -3743.2112 -3733.9419 LINE MINIMIZER BRACKET: DX 2.43068e-05 0.000218761 DU -0.00341985 0.88751 DUDX -34.7806 658.688 6911.27 PRESSURE: 866 -4042.48 -58.743 -22.7144 -58.743 -4103.98 34.2989 -22.7144 34.2989 -3083.05 GPRESSURE: 866 -4035.44 -68.5473 -25.5001 -65.8634 -4100.92 41.1072 -8.47205 48.0407 -3064.99 ENERGY: 866 2495.8330 3579.1350 5757.1297 6.3607 -88910.8408 1889.8824 0.0000 0.0000 0.0000 -75182.5000 0.0000 -75182.5000 -75182.5000 0.0000 -3743.1717 -3733.7845 369451.9076 -3743.1717 -3733.7845 LINE MINIMIZER BRACKET: DX 1.00144e-05 0.000218761 DU -0.00543191 0.88751 DUDX 372.964 658.688 6911.27 PRESSURE: 867 -4042.54 -58.6941 -22.6755 -58.6941 -4103.94 34.1562 -22.6755 34.1562 -3083.15 GPRESSURE: 867 -4035.63 -68.465 -25.4953 -65.8416 -4101.05 41.0287 -8.42531 47.9992 -3065.15 ENERGY: 867 2495.8532 3579.0896 5757.1202 6.3606 -88911.0129 1890.0839 0.0000 0.0000 0.0000 -75182.5055 0.0000 -75182.5055 -75182.5055 0.0000 -3743.2112 -3733.9419 369451.9076 -3743.2112 -3733.9419 LINE MINIMIZER REDUCING GRADIENT FROM 26451.9 TO 26.4519 PRESSURE: 868 -4045.76 -60.9218 -22.6838 -60.9218 -4122.35 30.1277 -22.6838 30.1277 -3087.62 GPRESSURE: 868 -4032.29 -65.9414 -28.0308 -67.9138 -4109.43 38.0704 -9.91366 44.8139 -3070.09 ENERGY: 868 2491.0360 3582.1251 5756.4729 6.2813 -88931.8228 1900.5106 0.0000 0.0000 0.0000 -75195.3969 0.0000 -75195.3969 -75195.3969 0.0000 -3751.9110 -3737.2715 369451.9076 -3751.9110 -3737.2715 PRESSURE: 869 -4056.08 -63.0598 -22.6191 -63.0598 -4148.07 25.9511 -22.6191 25.9511 -3098.74 GPRESSURE: 869 -4029.3 -63.2438 -30.6032 -69.8748 -4117.84 34.9727 -11.4455 41.5055 -3075.39 ENERGY: 869 2493.6172 3588.4707 5755.9144 6.2158 -88953.0924 1911.9594 0.0000 0.0000 0.0000 -75196.9149 0.0000 -75196.9149 -75196.9149 0.0000 -3767.6297 -3740.8432 369451.9076 -3767.6297 -3740.8432 PRESSURE: 870 -4097.33 -67.28 -22.6573 -67.28 -4220.84 17.259 -22.6573 17.259 -3140.97 GPRESSURE: 870 -4023.46 -57.6113 -36.2383 -73.7425 -4134.24 28.4163 -14.9917 34.5698 -3087.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 2521.0008 3611.0658 5755.0666 6.1258 -88996.7732 1938.1345 0.0000 0.0000 0.0000 -75165.3797 0.0000 -75165.3797 -75165.3797 0.0000 -3819.7151 -3748.2666 369451.9076 -3819.7151 -3748.2666 LINE MINIMIZER BRACKET: DX 0.000703194 0.00140639 DU -1.51809 31.5353 DUDX -10242.1 6014.89 38835.2 PRESSURE: 871 -4051.56 -62.3024 -22.6138 -62.3024 -4137.81 27.5512 -22.6138 27.5512 -3093.92 GPRESSURE: 871 -4030.47 -64.274 -29.6128 -69.1854 -4114.8 36.1761 -10.8405 42.7837 -3073.44 ENERGY: 871 2491.8077 3585.7513 5756.1095 6.2383 -88945.2738 1907.6249 0.0000 0.0000 0.0000 -75197.7420 0.0000 -75197.7420 -75197.7420 0.0000 -3761.0961 -3739.5689 369451.9076 -3761.0961 -3739.5689 LINE MINIMIZER BRACKET: DX 0.000444461 0.000258733 DU -2.34516 0.827068 DUDX -10242.1 24.8379 6014.89 LINE MINIMIZER REDUCING GRADIENT FROM 23117.7 TO 23.1177 PRESSURE: 872 -4084.45 -67.5269 -20.0768 -67.5269 -4173.46 34.2921 -20.0768 34.2921 -3109.37 GPRESSURE: 872 -4031.47 -65.2502 -28.8368 -71.7488 -4118.41 37.0454 -10.5547 44.4533 -3071.58 ENERGY: 872 2495.9401 3597.8253 5755.4875 6.1710 -88982.3041 1917.9623 0.0000 0.0000 0.0000 -75208.9179 0.0000 -75208.9179 -75208.9179 0.0000 -3789.0914 -3740.4857 369451.9076 -3789.0914 -3740.4857 PRESSURE: 873 -4123.73 -72.5936 -17.358 -72.5936 -4215.45 40.8694 -17.358 40.8694 -3130.84 GPRESSURE: 873 -4033.14 -66.0186 -27.9733 -74.1272 -4122.4 37.7826 -10.1715 45.9864 -3070.35 ENERGY: 873 2508.7110 3612.5252 5754.9365 6.1274 -89019.8032 1929.1611 0.0000 0.0000 0.0000 -75208.3420 0.0000 -75208.3420 -75208.3420 0.0000 -3823.3371 -3741.9649 369451.9076 -3823.3371 -3741.9649 LINE MINIMIZER BRACKET: DX 0.000744857 0.000744857 DU -11.1758 0.575807 DUDX -23117.7 -7212.31 8753.51 PRESSURE: 874 -4101.47 -69.8554 -18.9035 -69.8554 -4191.69 37.2643 -18.9035 37.2643 -3118.4 GPRESSURE: 874 -4032.23 -65.6442 -28.4873 -72.8681 -4120.22 37.3744 -10.4244 45.1441 -3071.02 ENERGY: 874 2500.6369 3604.1389 5755.2299 6.1483 -88999.2483 1922.9108 0.0000 0.0000 0.0000 -75210.1836 0.0000 -75210.1836 -75210.1836 0.0000 -3803.8551 -3741.1564 369451.9076 -3803.8551 -3741.1564 LINE MINIMIZER BRACKET: DX 0.000336375 0.000408483 DU -1.26571 1.84151 DUDX -7212.31 -11.6401 8753.51 LINE MINIMIZER REDUCING GRADIENT FROM 28890.6 TO 28.8906 PRESSURE: 875 -4109.09 -70.6244 -15.1076 -70.6244 -4195.16 37.7215 -15.1076 37.7215 -3117.51 GPRESSURE: 875 -4037.28 -65.9754 -25.2331 -72.8512 -4123.07 36.5509 -7.60172 44.5844 -3071.13 ENERGY: 875 2498.9031 3610.8292 5754.8109 6.1371 -89017.6393 1928.7471 0.0000 0.0000 0.0000 -75218.2119 0.0000 -75218.2119 -75218.2119 0.0000 -3807.2557 -3743.8297 369451.9076 -3807.2557 -3743.8297 PRESSURE: 876 -4118.61 -71.3527 -11.2709 -71.3527 -4200.52 38.0905 -11.2709 38.0905 -3118.41 GPRESSURE: 876 -4042.52 -66.2584 -21.9401 -72.7994 -4125.99 35.6624 -4.74178 43.9554 -3071.42 ENERGY: 876 2498.9849 3618.2435 5754.4119 6.1326 -89036.2094 1934.8381 0.0000 0.0000 0.0000 -75223.5985 0.0000 -75223.5985 -75223.5985 0.0000 -3812.5125 -3746.6445 369451.9076 -3812.5125 -3746.6445 PRESSURE: 877 -4142.99 -72.3625 -3.46436 -72.3625 -4216.7 38.5538 -3.46436 38.5538 -3125.25 GPRESSURE: 877 -4053.15 -66.3763 -15.2455 -72.2586 -4131.88 33.6874 1.10035 42.4725 -3072.21 ENERGY: 877 2504.6041 3635.2462 5753.6747 6.1435 -89073.6358 1947.8086 0.0000 0.0000 0.0000 -75226.1586 0.0000 -75226.1586 -75226.1586 0.0000 -3828.3122 -3752.4147 369451.9076 -3828.3122 -3752.4147 PRESSURE: 878 -4213.53 -73.4935 12.8113 -73.4935 -4270.51 38.4115 12.8113 38.4115 -3159.45 GPRESSURE: 878 -4075.27 -65.7007 -1.22314 -70.3473 -4143.34 28.9075 13.3993 38.5956 -3075.04 ENERGY: 878 2537.8132 3677.9653 5752.4448 6.2462 -89149.8669 1977.0978 0.0000 0.0000 0.0000 -75198.2995 0.0000 -75198.2995 -75198.2995 0.0000 -3881.1663 -3764.5502 369451.9076 -3881.1663 -3764.5502 LINE MINIMIZER BRACKET: DX 0.000655066 0.00131013 DU -2.56014 27.8591 DUDX -12347.1 4317.1 38197.2 PRESSURE: 879 -4135.94 -72.143 -5.51922 -72.143 -4211.79 38.5046 -5.51922 38.5046 -3122.84 GPRESSURE: 879 -4050.38 -66.3914 -17.0075 -72.4434 -4130.38 34.2708 -0.43799 42.929 -3072.02 ENERGY: 879 2502.4243 3630.5035 5753.8603 6.1381 -89063.8145 1944.3010 0.0000 0.0000 0.0000 -75226.5873 0.0000 -75226.5873 -75226.5873 0.0000 -3823.5244 -3750.9250 369451.9076 -3823.5244 -3750.9250 LDB: ============= START OF LOAD BALANCING ============== 153.047 LDB: Largest compute 32 load 0.103915 is 4.3% of average load 2.405122 LDB: Average compute 0.009785 is 0.4% of average load 2.405122 LDB: TIME 153.052 LOAD: AVG 2.40512 MAX 2.4687 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 None MEM: 2583.86 MB LDB: TIME 153.056 LOAD: AVG 2.40512 MAX 2.4687 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2583.86 MB LDB: TIME 153.059 LOAD: AVG 2.40512 MAX 2.43052 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2583.86 MB LDB: ============== END OF LOAD BALANCING =============== 153.06 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 153.061 LINE MINIMIZER BRACKET: DX 0.000483159 0.000171908 DU -2.9888 0.428667 DUDX -12347.1 -70.5021 4317.1 PRESSURE: 880 -4136.61 -72.1552 -5.33502 -72.1552 -4212.25 38.5205 -5.33502 38.5205 -3123.05 GPRESSURE: 880 -4050.65 -66.3804 -16.8517 -72.4152 -4130.51 34.223 -0.304812 42.894 -3072.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 2502.6197 3630.9688 5753.8415 6.1385 -89064.7831 1944.6484 0.0000 0.0000 0.0000 -75226.5662 0.0000 -75226.5662 -75226.5662 0.0000 -3823.9685 -3751.0609 369451.9076 -3823.9685 -3751.0609 LINE MINIMIZER BRACKET: DX 0.000483159 1.71908e-05 DU -2.9888 0.0211009 DUDX -12347.1 -70.5021 367.867 PRESSURE: 881 -4136 -72.1487 -5.5065 -72.1487 -4211.84 38.5077 -5.5065 38.5077 -3122.86 GPRESSURE: 881 -4050.4 -66.3947 -16.9975 -72.4453 -4130.39 34.2675 -0.430716 42.9271 -3072.02 ENERGY: 881 2502.4437 3630.5500 5753.8584 6.1381 -89063.9084 1944.3357 0.0000 0.0000 0.0000 -75226.5826 0.0000 -75226.5826 -75226.5826 0.0000 -3823.5655 -3750.9353 369451.9076 -3823.5655 -3750.9353 LINE MINIMIZER BRACKET: DX 0.000483159 1.71908e-06 DU -2.9888 0.00469033 DUDX -12347.1 -70.5021 -26.6219 PRESSURE: 882 -4135.94 -72.143 -5.51922 -72.143 -4211.79 38.5046 -5.51922 38.5046 -3122.84 GPRESSURE: 882 -4050.38 -66.3914 -17.0075 -72.4434 -4130.38 34.2708 -0.437992 42.929 -3072.02 ENERGY: 882 2502.4243 3630.5035 5753.8603 6.1381 -89063.8145 1944.3010 0.0000 0.0000 0.0000 -75226.5873 0.0000 -75226.5873 -75226.5873 0.0000 -3823.5244 -3750.9250 369451.9076 -3823.5244 -3750.9250 LINE MINIMIZER REDUCING GRADIENT FROM 34161.4 TO 34.1614 PRESSURE: 883 -4073.82 -75.0636 -10.2735 -75.0636 -4157.87 34.1015 -10.2735 34.1015 -3081.77 GPRESSURE: 883 -4031.25 -71.0378 -21.2255 -76.6155 -4118.58 34.4444 -7.01119 42.3806 -3067.1 ENERGY: 883 2488.5261 3640.7199 5752.9925 6.1501 -89085.9542 1957.2816 0.0000 0.0000 0.0000 -75240.2840 0.0000 -75240.2840 -75240.2840 0.0000 -3771.1521 -3738.9767 369451.9076 -3771.1521 -3738.9767 PRESSURE: 884 -4020.28 -77.9054 -14.8424 -77.9054 -4112.64 29.4792 -14.8424 29.4792 -3049.4 GPRESSURE: 884 -4012.36 -75.5131 -25.3993 -80.649 -4106.76 34.5303 -13.549 41.7023 -3063.01 ENERGY: 884 2483.6576 3654.4376 5752.2222 6.1694 -89108.7378 1971.5379 0.0000 0.0000 0.0000 -75240.7131 0.0000 -75240.7131 -75240.7131 0.0000 -3727.4398 -3727.3778 369451.9076 -3727.4398 -3727.3778 PRESSURE: 885 -3939.28 -83.2308 -23.2507 -83.2308 -4047.65 19.6595 -23.2507 19.6595 -3009.09 GPRESSURE: 885 -3975.43 -83.8393 -33.3562 -88.1733 -4082.36 34.4477 -26.305 39.9965 -3055.72 ENERGY: 885 2501.2045 3692.3743 5750.9742 6.2303 -89155.8201 2004.1787 0.0000 0.0000 0.0000 -75200.8580 0.0000 -75200.8580 -75200.8580 0.0000 -3665.3439 -3704.5031 369451.9076 -3665.3439 -3704.5031 LINE MINIMIZER BRACKET: DX 0.000600271 0.00120054 DU -0.429176 39.8551 DUDX -11912.2 10489.2 56063.8 PRESSURE: 886 -4044.26 -76.6278 -12.685 -76.6278 -4132.84 31.7147 -12.685 31.7147 -3063.6 GPRESSURE: 886 -4021.17 -73.4825 -23.4151 -78.8249 -4112.4 34.549 -10.4531 42.0795 -3064.96 ENERGY: 886 2484.8107 3647.5807 5752.5706 6.1595 -89098.0633 1964.7014 0.0000 0.0000 0.0000 -75242.2405 0.0000 -75242.2405 -75242.2405 0.0000 -3746.9001 -3732.8432 369451.9076 -3746.9001 -3732.8432 LINE MINIMIZER BRACKET: DX 0.000319288 0.000280983 DU -1.95653 1.52735 DUDX -11912.2 -21.1446 10489.2 LINE MINIMIZER REDUCING GRADIENT FROM 23085.3 TO 23.0853 PRESSURE: 887 -3984.62 -79.4145 -9.47771 -79.4145 -4065.64 27.9916 -9.47771 27.9916 -3009.21 GPRESSURE: 887 -4016.2 -76.6001 -19.5902 -81.1004 -4092.86 31.5427 -9.57508 38.6778 -3049.75 ENERGY: 887 2473.7973 3646.1274 5751.9313 6.1634 -89106.4825 1974.7580 0.0000 0.0000 0.0000 -75253.7051 0.0000 -75253.7051 -75253.7051 0.0000 -3686.4872 -3719.6018 369451.9076 -3686.4872 -3719.6018 PRESSURE: 888 -3931.17 -82.0272 -6.06919 -82.0272 -4004.45 24.2274 -6.06919 24.2274 -2960.49 GPRESSURE: 888 -4011.82 -79.566 -15.6915 -83.2517 -4073.45 28.5171 -8.64505 35.2365 -3034.88 ENERGY: 888 2469.7941 3647.2000 5751.3643 6.1891 -89115.2624 1985.6487 0.0000 0.0000 0.0000 -75255.0661 0.0000 -75255.0661 -75255.0661 0.0000 -3632.0373 -3706.7156 369451.9076 -3632.0373 -3706.7156 PRESSURE: 889 -3842.07 -86.4426 1.0835 -86.4426 -3899.85 16.3862 1.0835 16.3862 -2880.27 GPRESSURE: 889 -4003.9 -84.7324 -7.91364 -86.8575 -4034.83 22.2067 -6.88142 28.018 -3006.3 ENERGY: 889 2482.6771 3656.9552 5750.4467 6.3052 -89133.7346 2010.0791 0.0000 0.0000 0.0000 -75227.2713 0.0000 -75227.2713 -75227.2713 0.0000 -3540.7289 -3681.6764 369451.9076 -3540.7289 -3681.6764 LINE MINIMIZER BRACKET: DX 0.000720948 0.0014419 DU -1.36102 27.7948 DUDX -8987.35 5107.12 33383 PRESSURE: 890 -3949.99 -81.1027 -7.32639 -81.1027 -4026.11 25.6081 -7.32639 25.6081 -2977.61 GPRESSURE: 890 -4013.38 -78.5067 -17.1146 -82.4904 -4080.54 29.6224 -8.98029 36.4999 -3040.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 2470.4458 3646.5153 5751.5629 6.1772 -89112.0271 1981.5741 0.0000 0.0000 0.0000 -75255.7517 0.0000 -75255.7517 -75255.7517 0.0000 -3651.2376 -3711.3953 369451.9076 -3651.2376 -3711.3953 LINE MINIMIZER BRACKET: DX 0.00045776 0.000263188 DU -2.04665 0.685634 DUDX -8987.35 -38.938 5107.12 PRESSURE: 891 -3948.06 -81.2124 -7.197 -81.2124 -4023.88 25.4796 -7.197 25.4796 -2975.84 GPRESSURE: 891 -4013.21 -78.6302 -16.9679 -82.5832 -4079.8 29.5215 -8.94175 36.3824 -3039.7 ENERGY: 891 2470.3388 3646.5686 5751.5426 6.1783 -89112.3287 1981.9764 0.0000 0.0000 0.0000 -75255.7240 0.0000 -75255.7240 -75255.7240 0.0000 -3649.2613 -3710.9043 369451.9076 -3649.2613 -3710.9043 LINE MINIMIZER BRACKET: DX 0.00045776 2.63188e-05 DU -2.04665 0.0277698 DUDX -8987.35 -38.938 475.68 PRESSURE: 892 -3949.8 -81.1147 -7.31516 -81.1147 -4025.89 25.5964 -7.31516 25.5964 -2977.44 GPRESSURE: 892 -4013.36 -78.5202 -17.1015 -82.5005 -4080.47 29.6135 -8.97831 36.4892 -3040.21 ENERGY: 892 2470.4347 3646.5204 5751.5609 6.1773 -89112.0581 1981.6143 0.0000 0.0000 0.0000 -75255.7505 0.0000 -75255.7505 -75255.7505 0.0000 -3651.0406 -3711.3472 369451.9076 -3651.0406 -3711.3472 LINE MINIMIZER BRACKET: DX 0.00045776 2.63188e-06 DU -2.04665 0.00127455 DUDX -8987.35 -38.938 12.4935 LINE MINIMIZER REDUCING GRADIENT FROM 27468.9 TO 27.4689 PRESSURE: 893 -3917.34 -83.4243 -1.42749 -83.4243 -4001.58 29.8643 -1.42749 29.8643 -2956.88 GPRESSURE: 893 -3988.39 -82.0882 -10.1882 -84.1282 -4062.77 29.4582 -4.23506 35.841 -3016.62 ENERGY: 893 2474.6660 3640.2865 5750.9157 6.2218 -89132.4947 1993.0870 0.0000 0.0000 0.0000 -75267.3176 0.0000 -75267.3176 -75267.3176 0.0000 -3625.2667 -3689.2589 369451.9076 -3625.2667 -3689.2589 PRESSURE: 894 -3891.81 -85.2132 4.67405 -85.2132 -3984.6 33.7111 4.67405 33.7111 -2942.62 GPRESSURE: 894 -3963.84 -85.1592 -3.19173 -85.305 -4045.77 28.8893 0.590198 34.7718 -2993.35 ENERGY: 894 2487.4128 3637.0803 5750.3639 6.3171 -89153.2480 2005.5251 0.0000 0.0000 0.0000 -75266.5488 0.0000 -75266.5488 -75266.5488 0.0000 -3606.3412 -3667.6523 369451.9076 -3606.3412 -3667.6523 LINE MINIMIZER BRACKET: DX 0.000645853 0.000645853 DU -11.5671 0.768786 DUDX -27468.9 -8431.5 10671.1 PRESSURE: 895 -3905.37 -84.2414 1.24805 -84.2414 -3993.39 31.6174 1.24805 31.6174 -2949.86 GPRESSURE: 895 -3977.65 -83.4676 -7.1065 -84.6706 -4055.39 29.2771 -2.10473 35.4407 -3006.38 ENERGY: 895 2479.2031 3638.5086 5750.6625 6.2573 -89141.6179 1998.4154 0.0000 0.0000 0.0000 -75268.5710 0.0000 -75268.5710 -75268.5710 0.0000 -3616.2060 -3679.8062 369451.9076 -3616.2060 -3679.8062 LINE MINIMIZER BRACKET: DX 0.000282976 0.000362876 DU -1.25341 2.02219 DUDX -8431.5 -71.9113 10671.1 PRESSURE: 896 -3903.91 -84.3644 1.60813 -84.3644 -3992.37 31.841 1.60813 31.841 -2949.03 GPRESSURE: 896 -3976.26 -83.6615 -6.69475 -84.7595 -4054.38 29.2511 -1.81606 35.388 -3005.05 ENERGY: 896 2479.9031 3638.3227 5750.6313 6.2626 -89142.7556 1999.1123 0.0000 0.0000 0.0000 -75268.5237 0.0000 -75268.5237 -75268.5237 0.0000 -3615.1008 -3678.5628 369451.9076 -3615.1008 -3678.5628 LINE MINIMIZER BRACKET: DX 0.000282976 3.62876e-05 DU -1.25341 0.0473101 DUDX -8431.5 -71.9113 1001.09 PRESSURE: 897 -3905.22 -84.248 1.28332 -84.248 -3993.29 31.6413 1.28332 31.6413 -2949.78 GPRESSURE: 897 -3977.5 -83.4816 -7.06596 -84.6739 -4055.29 29.2759 -2.07644 35.4369 -3006.25 ENERGY: 897 2479.2719 3638.4895 5750.6593 6.2579 -89141.7313 1998.4850 0.0000 0.0000 0.0000 -75268.5677 0.0000 -75268.5677 -75268.5677 0.0000 -3616.0941 -3679.6814 369451.9076 -3616.0941 -3679.6814 LINE MINIMIZER BRACKET: DX 0.000282976 3.62876e-06 DU -1.25341 0.00331262 DUDX -8431.5 -71.9113 35.3068 PRESSURE: 898 -3905.35 -84.2418 1.25027 -84.2418 -3993.38 31.6191 1.25027 31.6191 -2949.85 GPRESSURE: 898 -3977.63 -83.4688 -7.10378 -84.6709 -4055.38 29.276 -2.10329 35.4395 -3006.37 ENERGY: 898 2479.2100 3638.5067 5750.6622 6.2574 -89141.6285 1998.4224 0.0000 0.0000 0.0000 -75268.5699 0.0000 -75268.5699 -75268.5699 0.0000 -3616.1940 -3679.7929 369451.9076 -3616.1940 -3679.7929 LINE MINIMIZER BRACKET: DX 0.000282976 3.62876e-07 DU -1.25341 0.00106267 DUDX -8431.5 -71.9113 -61.2186 PRESSURE: 899 -3905.37 -84.2414 1.24805 -84.2414 -3993.39 31.6174 1.24805 31.6174 -2949.86 GPRESSURE: 899 -3977.65 -83.4676 -7.1065 -84.6706 -4055.39 29.2771 -2.10473 35.4407 -3006.38 ENERGY: 899 2479.2031 3638.5086 5750.6625 6.2573 -89141.6179 1998.4154 0.0000 0.0000 0.0000 -75268.5710 0.0000 -75268.5710 -75268.5710 0.0000 -3616.2060 -3679.8062 369451.9076 -3616.2060 -3679.8062 LINE MINIMIZER REDUCING GRADIENT FROM 25151.9 TO 25.1519 PRESSURE: 900 -3911.07 -82.9333 -1.6324 -82.9333 -3996.66 33.4109 -1.6324 33.4109 -2958.3 GPRESSURE: 900 -3965.45 -83.922 -8.60246 -84.6725 -4044.72 29.9657 -4.28899 34.7421 -2996.17 TIMING: 900 CPU: 125.498, 0.136292/step Wall: 125.498, 0.136292/step, 0.117363 hours remaining, 2583.746094 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: 900 2484.9990 3633.6137 5750.3258 6.2787 -89154.7858 2003.7400 0.0000 0.0000 0.0000 -75275.8286 0.0000 -75275.8286 -75275.8286 0.0000 -3622.0099 -3668.7788 369451.9076 -3622.0099 -3668.7788 PRESSURE: 901 -3918.38 -81.6219 -4.43935 -81.6219 -4001.52 35.3182 -4.43935 35.3182 -2968.13 GPRESSURE: 901 -3953.35 -84.368 -10.0644 -84.6737 -4034.09 30.7651 -6.43689 34.1384 -2985.97 ENERGY: 901 2492.2217 3629.3371 5750.0092 6.3062 -89168.0574 2009.2675 0.0000 0.0000 0.0000 -75280.9157 0.0000 -75280.9157 -75280.9157 0.0000 -3629.3409 -3657.8043 369451.9076 -3629.3409 -3657.8043 PRESSURE: 902 -3937.86 -78.8531 -9.97163 -78.8531 -4015.75 38.9992 -9.97163 38.9992 -2992.32 GPRESSURE: 902 -3929.48 -85.1131 -13.0196 -84.5465 -4012.75 32.2126 -10.7578 32.7516 -2965.97 ENERGY: 902 2510.9747 3622.6405 5749.4366 6.3794 -89194.9790 2020.9483 0.0000 0.0000 0.0000 -75284.5996 0.0000 -75284.5996 -75284.5996 0.0000 -3648.6429 -3636.0654 369451.9076 -3648.6429 -3636.0654 PRESSURE: 903 -3995.03 -73.3147 -20.6991 -73.3147 -4062.25 46.3402 -20.6991 46.3402 -3058.24 GPRESSURE: 903 -3881.76 -86.521 -19.0373 -84.2908 -3969.6 35.0064 -19.474 29.7344 -2926.92 ENERGY: 903 2565.9544 3616.6864 5748.5352 6.5990 -89249.8223 2046.9473 0.0000 0.0000 0.0000 -75265.1000 0.0000 -75265.1000 -75265.1000 0.0000 -3705.1704 -3592.7586 369451.9076 -3705.1704 -3592.7586 LINE MINIMIZER BRACKET: DX 0.000670052 0.0013401 DU -3.68386 19.4996 DUDX -12063.4 1163.89 28160.3 PRESSURE: 904 -3935.67 -79.1 -9.39746 -79.1 -4014.09 38.6697 -9.39746 38.6697 -2989.63 GPRESSURE: 904 -3931.9 -85.0109 -12.6977 -84.5287 -4014.92 32.1074 -10.2988 32.933 -2967.95 ENERGY: 904 2508.8396 3623.1987 5749.4902 6.3710 -89192.2911 2019.7419 0.0000 0.0000 0.0000 -75284.6497 0.0000 -75284.6497 -75284.6497 0.0000 -3646.4630 -3638.2551 369451.9076 -3646.4630 -3638.2551 LINE MINIMIZER BRACKET: DX 0.000603047 6.70052e-05 DU -3.73396 0.0500965 DUDX -12063.4 -165.948 1163.89 PRESSURE: 905 -3935.89 -79.0771 -9.44598 -79.0771 -4014.27 38.6993 -9.44598 38.6993 -2989.91 GPRESSURE: 905 -3931.66 -85.023 -12.721 -84.533 -4014.71 32.1145 -10.3354 32.9115 -2967.76 ENERGY: 905 2509.0505 3623.1417 5749.4848 6.3718 -89192.5667 2019.8621 0.0000 0.0000 0.0000 -75284.6556 0.0000 -75284.6556 -75284.6556 0.0000 -3646.6856 -3638.0433 369451.9076 -3646.6856 -3638.0433 LINE MINIMIZER BRACKET: DX 6.70052e-06 6.03047e-05 DU -0.00591048 0.056007 DUDX -165.948 -33.0483 1163.89 PRESSURE: 906 -3936.08 -79.0531 -9.49295 -79.0531 -4014.42 38.7334 -9.49295 38.7334 -2990.15 GPRESSURE: 906 -3931.44 -85.0302 -12.7454 -84.5322 -4014.52 32.1285 -10.3721 32.8997 -2967.58 ENERGY: 906 2509.2408 3623.0907 5749.4800 6.3726 -89192.8105 2019.9704 0.0000 0.0000 0.0000 -75284.6559 0.0000 -75284.6559 -75284.6559 0.0000 -3646.8819 -3637.8482 369451.9076 -3646.8819 -3637.8482 LINE MINIMIZER BRACKET: DX 6.03047e-06 5.42742e-05 DU -0.00033059 0.0563376 DUDX -33.0483 86.5874 1163.89 PRESSURE: 907 -3936.02 -79.0585 -9.47726 -79.0585 -4014.37 38.7227 -9.47726 38.7227 -2990.07 GPRESSURE: 907 -3931.51 -85.0258 -12.7366 -84.5305 -4014.58 32.1239 -10.3595 32.9031 -2967.63 ENERGY: 907 2509.1825 3623.1063 5749.4815 6.3724 -89192.7356 2019.9373 0.0000 0.0000 0.0000 -75284.6557 0.0000 -75284.6557 -75284.6557 0.0000 -3646.8215 -3637.9076 369451.9076 -3646.8215 -3637.9076 LINE MINIMIZER BRACKET: DX 1.84631e-06 5.42742e-05 DU -0.000199801 0.0563376 DUDX 49.9276 86.5874 1163.89 PRESSURE: 908 -3936.08 -79.0531 -9.49295 -79.0531 -4014.42 38.7334 -9.49295 38.7334 -2990.15 GPRESSURE: 908 -3931.44 -85.0302 -12.7454 -84.5322 -4014.52 32.1285 -10.3721 32.8997 -2967.58 ENERGY: 908 2509.2408 3623.0907 5749.4800 6.3726 -89192.8105 2019.9704 0.0000 0.0000 0.0000 -75284.6559 0.0000 -75284.6559 -75284.6559 0.0000 -3646.8819 -3637.8482 369451.9076 -3646.8819 -3637.8482 LINE MINIMIZER REDUCING GRADIENT FROM 27878.7 TO 27.8787 PRESSURE: 909 -3951.13 -74.9042 -4.30149 -74.9042 -4013.71 29.1618 -4.30149 29.1618 -2993.46 GPRESSURE: 909 -3936.04 -80.0461 -4.97868 -81.0246 -4006.9 27.6187 -5.02065 24.3682 -2957.26 ENERGY: 909 2510.5786 3610.4517 5748.7154 6.3404 -89203.5985 2031.3638 0.0000 0.0000 0.0000 -75296.1487 0.0000 -75296.1487 -75296.1487 0.0000 -3652.7644 -3633.3992 369451.9076 -3652.7644 -3633.3992 PRESSURE: 910 -3973.27 -70.4427 1.24171 -70.4427 -4019.87 19.3816 1.24171 19.3816 -3003.43 GPRESSURE: 910 -3941.25 -74.8 3.07742 -77.2844 -3999.42 22.8926 0.627307 15.6009 -2947.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 2520.0384 3600.9112 5748.0297 6.3159 -89214.7453 2043.6790 0.0000 0.0000 0.0000 -75295.7710 0.0000 -75295.7710 -75295.7710 0.0000 -3665.5222 -3629.3745 369451.9076 -3665.5222 -3629.3745 LINE MINIMIZER BRACKET: DX 0.000625661 0.000625661 DU -11.4928 0.377688 DUDX -27878.7 -8928.75 10146.5 PRESSURE: 911 -3960.7 -72.8414 -1.7047 -72.8414 -4015.72 24.6165 -1.7047 24.6165 -2997.33 GPRESSURE: 911 -3938.48 -77.6119 -1.19505 -79.29 -4003.36 25.4439 -2.36969 20.2998 -2952.63 ENERGY: 911 2513.9957 3605.5974 5748.3845 6.3279 -89208.8011 2037.0140 0.0000 0.0000 0.0000 -75297.4816 0.0000 -75297.4816 -75297.4816 0.0000 -3657.9135 -3631.4911 369451.9076 -3657.9135 -3631.4911 LINE MINIMIZER BRACKET: DX 0.00029302 0.000332641 DU -1.33289 1.71058 DUDX -8928.75 -12.5659 10146.5 LINE MINIMIZER REDUCING GRADIENT FROM 25296.1 TO 25.2961 PRESSURE: 912 -3949.4 -78.6238 -1.8093 -78.6238 -4014.17 23.9133 -1.8093 23.9133 -2991.59 GPRESSURE: 912 -3935.2 -79.7668 -0.934899 -83.294 -4009.21 27.2439 -3.84054 20.9652 -2955.85 ENERGY: 912 2508.8241 3599.7182 5747.9422 6.2674 -89209.4568 2042.3800 0.0000 0.0000 0.0000 -75304.3249 0.0000 -75304.3249 -75304.3249 0.0000 -3651.7212 -3633.4194 369451.9076 -3651.7212 -3633.4194 PRESSURE: 913 -3939.71 -84.3078 -1.86843 -84.3078 -4014.36 23.1971 -1.86843 23.1971 -2987.39 GPRESSURE: 913 -3932.05 -81.8364 -0.657679 -87.2226 -4015.25 29.0086 -5.29163 21.5978 -2959.23 ENERGY: 913 2505.5943 3594.4929 5747.5216 6.2147 -89210.2401 2047.9436 0.0000 0.0000 0.0000 -75308.4730 0.0000 -75308.4730 -75308.4730 0.0000 -3647.1514 -3635.5086 369451.9076 -3647.1514 -3635.5086 PRESSURE: 914 -3924.9 -95.2102 -1.77471 -95.2102 -4019.33 21.7628 -1.77471 21.7628 -2983.33 GPRESSURE: 914 -3925.86 -85.5356 0.0116259 -94.6881 -4027.31 32.497 -8.04948 22.8039 -2966.23 ENERGY: 914 2504.9526 3586.0036 5746.7452 6.1334 -89211.8608 2059.6820 0.0000 0.0000 0.0000 -75308.3440 0.0000 -75308.3440 -75308.3440 0.0000 -3642.5188 -3639.8003 369451.9076 -3642.5188 -3639.8003 LINE MINIMIZER BRACKET: DX 0.000325735 0.00065147 DU -4.14803 0.128959 DUDX -16832.9 -8365.16 8599.28 PRESSURE: 915 -3931.68 -89.7053 -1.82009 -89.7053 -4015.91 22.5135 -1.82009 22.5135 -2984.68 GPRESSURE: 915 -3928.97 -83.71 -0.315011 -90.929 -4021.03 30.7391 -6.62175 22.2141 -2962.6 ENERGY: 915 2504.3121 3590.0197 5747.1316 6.1710 -89210.9718 2053.5737 0.0000 0.0000 0.0000 -75309.7637 0.0000 -75309.7637 -75309.7637 0.0000 -3644.0859 -3637.5343 369451.9076 -3644.0859 -3637.5343 LINE MINIMIZER BRACKET: DX 0.000318205 0.000333265 DU -1.29071 1.41967 DUDX -8365.16 -85.15 8599.28 PRESSURE: 916 -3930.91 -90.2493 -1.83065 -90.2493 -4016.14 22.4269 -1.83065 22.4269 -2984.46 GPRESSURE: 916 -3928.64 -83.8854 -0.297343 -91.2985 -4021.62 30.9057 -6.77782 22.2628 -2962.95 ENERGY: 916 2504.2849 3589.5873 5747.0919 6.1669 -89211.0394 2054.1747 0.0000 0.0000 0.0000 -75309.7337 0.0000 -75309.7337 -75309.7337 0.0000 -3643.8373 -3637.7376 369451.9076 -3643.8373 -3637.7376 LINE MINIMIZER BRACKET: DX 0.000318205 3.33265e-05 DU -1.29071 0.0299577 DUDX -8365.16 -85.15 782.857 PRESSURE: 917 -3931.59 -89.7639 -1.81786 -89.7639 -4015.93 22.5051 -1.81786 22.5051 -2984.65 GPRESSURE: 917 -3928.93 -83.7322 -0.309806 -90.9699 -4021.09 30.7561 -6.63464 22.2193 -2962.64 ENERGY: 917 2504.3085 3589.9762 5747.1276 6.1706 -89210.9787 2053.6337 0.0000 0.0000 0.0000 -75309.7622 0.0000 -75309.7622 -75309.7622 0.0000 -3644.0605 -3637.5548 369451.9076 -3644.0605 -3637.5548 LINE MINIMIZER BRACKET: DX 0.000318205 3.33265e-06 DU -1.29071 0.00153442 DUDX -8365.16 -85.15 1.64727 LINE MINIMIZER REDUCING GRADIENT FROM 24533.7 TO 24.5337 PRESSURE: 918 -3945.81 -89.9685 -3.90006 -89.9685 -4027.3 25.5049 -3.90006 25.5049 -2994.25 GPRESSURE: 918 -3935.73 -81.3924 -2.41607 -90.5804 -4025.24 33.0414 -10.4439 23.7562 -2971.45 ENERGY: 918 2502.9818 3589.0602 5746.6800 6.1282 -89220.3937 2058.8347 0.0000 0.0000 0.0000 -75316.7088 0.0000 -75316.7088 -75316.7088 0.0000 -3655.7839 -3644.1435 369451.9076 -3655.7839 -3644.1435 PRESSURE: 919 -3961.39 -90.1671 -5.91266 -90.1671 -4040.11 28.4715 -5.91266 28.4715 -3005.24 GPRESSURE: 919 -3942.5 -79.046 -4.49288 -90.1814 -4029.42 35.2939 -14.2226 25.2651 -2980.39 ENERGY: 919 2503.0797 3588.6183 5746.2486 6.0968 -89229.8602 2064.2208 0.0000 0.0000 0.0000 -75321.5960 0.0000 -75321.5960 -75321.5960 0.0000 -3668.9142 -3650.7697 369451.9076 -3668.9142 -3650.7697 PRESSURE: 920 -3997 -90.6321 -9.95001 -90.6321 -4070.06 34.4292 -9.95001 34.4292 -3031.61 GPRESSURE: 920 -3956.24 -74.4082 -8.76441 -89.4479 -4037.86 39.8307 -21.8921 28.3042 -2998.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 2507.5501 3589.1568 5745.4344 6.0671 -89249.1137 2075.5656 0.0000 0.0000 0.0000 -75325.3396 0.0000 -75325.3396 -75325.3396 0.0000 -3699.5553 -3664.3014 369451.9076 -3699.5553 -3664.3014 PRESSURE: 921 -4085.27 -91.7573 -17.8326 -91.7573 -4146.61 46.244 -17.8326 46.244 -3100.21 GPRESSURE: 921 -3983.79 -65.2406 -17.5112 -88.1003 -4054.43 48.822 -37.4438 34.3158 -3036.2 ENERGY: 921 2533.6477 3595.9301 5743.9993 6.1380 -89288.0560 2100.6806 0.0000 0.0000 0.0000 -75307.6602 0.0000 -75307.6602 -75307.6602 0.0000 -3777.3625 -3691.4737 369451.9076 -3777.3625 -3691.4737 LINE MINIMIZER BRACKET: DX 0.000651347 0.00130269 DU -3.74365 17.6795 DUDX -11939.7 711.516 26306.7 PRESSURE: 922 -3993.13 -90.5697 -9.51362 -90.5697 -4066.79 33.8316 -9.51362 33.8316 -3028.7 GPRESSURE: 922 -3954.81 -74.8595 -8.30007 -89.5092 -4036.99 39.3746 -21.0876 27.9956 -2996.92 ENERGY: 922 2506.8464 3589.0176 5745.5130 6.0681 -89247.1464 2074.3960 0.0000 0.0000 0.0000 -75325.3054 0.0000 -75325.3054 -75325.3054 0.0000 -3696.2054 -3662.9075 369451.9076 -3696.2054 -3662.9075 LINE MINIMIZER BRACKET: DX 6.51347e-05 0.00130269 DU -0.0342132 17.6795 DUDX -556.822 711.516 26306.7 PRESSURE: 923 -3995.86 -90.6155 -9.8255 -90.6155 -4069.11 34.2611 -9.8255 34.2611 -3030.77 GPRESSURE: 923 -3955.81 -74.5388 -8.63143 -89.4668 -4037.61 39.7026 -21.6624 28.2202 -2998.26 ENERGY: 923 2507.3418 3589.1148 5745.4570 6.0673 -89248.5409 2075.2284 0.0000 0.0000 0.0000 -75325.3317 0.0000 -75325.3317 -75325.3317 0.0000 -3698.5791 -3663.8938 369451.9076 -3698.5791 -3663.8938 LINE MINIMIZER BRACKET: DX 1.87358e-05 0.00130269 DU -0.00797726 17.6795 DUDX 346.535 711.516 26306.7 PRESSURE: 924 -3997 -90.6321 -9.95001 -90.6321 -4070.06 34.4292 -9.95001 34.4292 -3031.61 GPRESSURE: 924 -3956.24 -74.4082 -8.76442 -89.4479 -4037.86 39.8307 -21.8921 28.3042 -2998.81 ENERGY: 924 2507.5501 3589.1568 5745.4344 6.0671 -89249.1137 2075.5656 0.0000 0.0000 0.0000 -75325.3396 0.0000 -75325.3396 -75325.3396 0.0000 -3699.5553 -3664.3014 369451.9076 -3699.5553 -3664.3014 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 35132.4 TO 35.1324 PRESSURE: 925 -4123.1 -31.0967 26.8409 -31.0967 -4122.15 -50.9441 26.8409 -50.9441 -3091.59 GPRESSURE: 925 -3986.86 -66.7679 47.3618 -70.3983 -3980.47 -45.889 41.628 -59.4985 -2924.34 ENERGY: 925 2842.2553 3714.1921 5746.2217 6.3546 -89375.3838 2070.4570 0.0000 0.0000 0.0000 -74995.9031 0.0000 -74995.9031 -74995.9031 0.0000 -3778.9497 -3630.5580 369451.9076 -3778.9497 -3630.5580 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 329.437 DUDX -35132.4 -35132.4 196107 PRESSURE: 926 -4006.84 -80.9996 -3.16047 -80.9996 -4071.04 20.61 -3.16047 20.61 -3030.61 GPRESSURE: 926 -3955.1 -72.5659 0.861375 -85.8652 -4025.82 26.7047 -11.1441 14.8322 -2981.01 ENERGY: 926 2509.4981 3596.8924 5745.3797 6.0714 -89268.3775 2074.2106 0.0000 0.0000 0.0000 -75336.3253 0.0000 -75336.3253 -75336.3253 0.0000 -3702.8314 -3653.9754 369451.9076 -3702.8314 -3653.9754 LINE MINIMIZER BRACKET: DX 0.000622624 0.00347338 DU -10.9856 340.422 DUDX -35132.4 -29.1267 196107 LINE MINIMIZER REDUCING GRADIENT FROM 17216.5 TO 17.2165 PRESSURE: 927 -3994.45 -83.232 -8.11549 -83.232 -4054.58 22.1344 -8.11549 22.1344 -3019.33 GPRESSURE: 927 -3951.01 -77.6829 -4.30012 -89.8074 -4016 27.6436 -14.5135 16.6396 -2973.42 ENERGY: 927 2508.5615 3606.5999 5745.3173 6.0958 -89283.9959 2072.4763 0.0000 0.0000 0.0000 -75344.9450 0.0000 -75344.9450 -75344.9450 0.0000 -3689.4509 -3646.8084 369451.9076 -3689.4509 -3646.8084 PRESSURE: 928 -3983.2 -85.4575 -13.0818 -85.4575 -4039.09 23.6859 -13.0818 23.6859 -3009.04 GPRESSURE: 928 -3947.32 -82.8259 -9.51537 -93.7814 -4006.35 28.5335 -17.9411 18.3986 -2966.13 ENERGY: 928 2510.9225 3617.9618 5745.2995 6.1386 -89299.6265 2070.8824 0.0000 0.0000 0.0000 -75348.4216 0.0000 -75348.4216 -75348.4216 0.0000 -3677.1097 -3639.9322 369451.9076 -3677.1097 -3639.9322 PRESSURE: 929 -3964.15 -90.0193 -23.0005 -90.0193 -4011.05 26.7141 -23.0005 26.7141 -2991.47 GPRESSURE: 929 -3941.17 -93.2971 -20.0672 -101.946 -3987.58 30.0154 -24.9231 21.6233 -2952.46 ENERGY: 929 2525.5318 3645.6508 5745.3980 6.2800 -89330.9356 2068.1140 0.0000 0.0000 0.0000 -75339.9611 0.0000 -75339.9611 -75339.9611 0.0000 -3655.5581 -3627.0683 369451.9076 -3655.5581 -3627.0683 LINE MINIMIZER BRACKET: DX 0.000651591 0.00130318 DU -3.47665 8.46053 DUDX -9309.96 -1405.09 14400 PRESSURE: 930 -3981.07 -85.9157 -14.0809 -85.9157 -4036.1 23.9898 -14.0809 23.9898 -3007.1 GPRESSURE: 930 -3946.62 -83.8699 -10.5696 -94.593 -4004.43 28.6953 -18.6379 18.7356 -2964.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 2511.7902 3620.4328 5745.3013 6.1494 -89302.7461 2070.5804 0.0000 0.0000 0.0000 -75348.4919 0.0000 -75348.4919 -75348.4919 0.0000 -3674.7579 -3638.5835 369451.9076 -3674.7579 -3638.5835 LINE MINIMIZER BRACKET: DX 0.000130318 0.00117286 DU -0.0703145 8.53084 DUDX -1405.09 175.672 14400 PRESSURE: 931 -3981.33 -85.8609 -13.9604 -85.8609 -4036.46 23.952 -13.9604 23.952 -3007.34 GPRESSURE: 931 -3946.7 -83.7428 -10.4424 -94.4948 -4004.66 28.6755 -18.5544 18.6937 -2964.88 ENERGY: 931 2511.6766 3620.1258 5745.3010 6.1480 -89302.3615 2070.6172 0.0000 0.0000 0.0000 -75348.4929 0.0000 -75348.4929 -75348.4929 0.0000 -3675.0430 -3638.7470 369451.9076 -3675.0430 -3638.7470 LINE MINIMIZER BRACKET: DX 0.000114314 1.60041e-05 DU -0.0713183 0.0010038 DUDX -1405.09 -18.4522 175.672 PRESSURE: 932 -3981.3 -85.8676 -13.9723 -85.8676 -4036.42 23.9572 -13.9723 23.9572 -3007.31 GPRESSURE: 932 -3946.69 -83.7575 -10.4552 -94.5065 -4004.63 28.6785 -18.5622 18.6994 -2964.86 ENERGY: 932 2511.6894 3620.1606 5745.3011 6.1482 -89302.4020 2070.6130 0.0000 0.0000 0.0000 -75348.4897 0.0000 -75348.4897 -75348.4897 0.0000 -3675.0071 -3638.7249 369451.9076 -3675.0071 -3638.7249 LINE MINIMIZER BRACKET: DX 0.000114314 1.81901e-06 DU -0.0713183 0.00324334 DUDX -1405.09 -18.4522 3.61079 LINE MINIMIZER REDUCING GRADIENT FROM 24582.2 TO 24.5822 PRESSURE: 933 -3946.41 -83.0563 -9.95905 -83.0563 -4005.17 24.8833 -9.95905 24.8833 -2977 GPRESSURE: 933 -3942.89 -80.3868 -7.5942 -90.1869 -4002.29 28.9812 -14.2894 20.4688 -2960.98 ENERGY: 933 2503.2671 3627.8803 5745.2492 6.1919 -89308.2583 2068.7243 0.0000 0.0000 0.0000 -75356.9455 0.0000 -75356.9455 -75356.9455 0.0000 -3642.8625 -3635.3882 369451.9076 -3642.8625 -3635.3882 PRESSURE: 934 -3912.43 -80.2419 -5.89881 -80.2419 -3974.75 25.7934 -5.89881 25.7934 -2947.46 GPRESSURE: 934 -3939.23 -77.031 -4.71277 -85.8753 -3999.97 29.2627 -9.99587 22.2044 -2957.17 ENERGY: 934 2497.2039 3636.7421 5745.2269 6.2446 -89314.0542 2067.0271 0.0000 0.0000 0.0000 -75361.6095 0.0000 -75361.6095 -75361.6095 0.0000 -3611.5452 -3632.1269 369451.9076 -3611.5452 -3632.1269 PRESSURE: 935 -3847.56 -74.5953 2.31804 -74.5953 -3916.55 27.4413 2.31804 27.4413 -2890.93 GPRESSURE: 935 -3932.67 -70.3513 1.06344 -77.2616 -3995.59 29.6463 -1.38552 25.4453 -2950.06 ENERGY: 935 2492.1435 3657.8930 5745.2711 6.3770 -89325.7359 2064.2045 0.0000 0.0000 0.0000 -75359.8468 0.0000 -75359.8468 -75359.8468 0.0000 -3551.6779 -3626.1028 369451.9076 -3551.6779 -3626.1028 LINE MINIMIZER BRACKET: DX 0.000418411 0.000836821 DU -4.66403 1.76269 DUDX -15669.6 -6765.72 11018 PRESSURE: 936 -3887.17 -78.0853 -2.76476 -78.0853 -3952.13 26.4548 -2.76476 26.4548 -2925.5 GPRESSURE: 936 -3936.57 -74.474 -2.49799 -82.5823 -3998.25 29.4413 -6.70101 23.4829 -2954.38 ENERGY: 936 2494.1639 3644.2678 5745.2297 6.2908 -89318.4771 2065.8612 0.0000 0.0000 0.0000 -75362.6637 0.0000 -75362.6637 -75362.6637 0.0000 -3588.2651 -3629.7334 369451.9076 -3588.2651 -3629.7334 LINE MINIMIZER BRACKET: DX 0.000319072 0.000517749 DU -1.05415 2.81684 DUDX -6765.72 18.6107 11018 LINE MINIMIZER REDUCING GRADIENT FROM 29678.8 TO 29.6788 PRESSURE: 937 -3862.62 -82.6518 -3.64907 -82.6518 -3925.81 25.641 -3.64907 25.641 -2895.04 GPRESSURE: 937 -3941.43 -79.0946 -3.65363 -86.6927 -3999.89 29.0289 -6.99547 23.9216 -2952.15 ENERGY: 937 2484.3131 3649.6259 5745.1464 6.3030 -89321.1558 2063.8002 0.0000 0.0000 0.0000 -75371.9672 0.0000 -75371.9672 -75371.9672 0.0000 -3561.1550 -3631.1559 369451.9076 -3561.1550 -3631.1559 PRESSURE: 938 -3839.21 -87.2279 -4.48966 -87.2279 -3900.51 24.8575 -4.48966 24.8575 -2865.68 GPRESSURE: 938 -3946.27 -83.725 -4.80877 -90.8069 -4001.41 28.6162 -7.29039 24.3336 -2950 ENERGY: 938 2477.1686 3656.0420 5745.0875 6.3161 -89323.7993 2062.0207 0.0000 0.0000 0.0000 -75377.1643 0.0000 -75377.1643 -75377.1643 0.0000 -3535.1328 -3632.5579 369451.9076 -3535.1328 -3632.5579 PRESSURE: 939 -3796.29 -96.4323 -6.01465 -96.4323 -3853.23 23.4914 -6.01465 23.4914 -2810.36 GPRESSURE: 939 -3956.35 -93.0341 -7.08966 -99.0661 -4004.34 27.9133 -7.84989 25.1974 -2946.04 ENERGY: 939 2471.0065 3672.0458 5745.0426 6.3452 -89329.2403 2059.3008 0.0000 0.0000 0.0000 -75375.4994 0.0000 -75375.4994 -75375.4994 0.0000 -3486.6297 -3635.5746 369451.9076 -3486.6297 -3635.5746 LINE MINIMIZER BRACKET: DX 0.000381715 0.00076343 DU -5.19717 1.66491 DUDX -19040.8 -8403.86 12872.1 PRESSURE: 940 -3821.59 -90.8668 -5.13034 -90.8668 -3881.24 24.263 -5.13034 24.263 -2843.18 GPRESSURE: 940 -3950.25 -87.4058 -5.72963 -94.0746 -4002.61 28.2967 -7.5268 24.6489 -2948.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 2473.4247 3661.8893 5745.0580 6.3272 -89325.9566 2060.8074 0.0000 0.0000 0.0000 -75378.4500 0.0000 -75378.4500 -75378.4500 0.0000 -3515.3355 -3633.7433 369451.9076 -3515.3355 -3633.7433 LINE MINIMIZER BRACKET: DX 0.000303068 0.000460362 DU -1.28563 2.95054 DUDX -8403.86 41.2782 12872.1 PRESSURE: 941 -3823.31 -90.5005 -5.07167 -90.5005 -3883.14 24.3173 -5.07167 24.3173 -2845.4 GPRESSURE: 941 -3949.84 -87.0355 -5.641 -93.7461 -4002.5 28.3232 -7.50774 24.6136 -2948.53 ENERGY: 941 2473.7222 3661.2746 5745.0603 6.3261 -89325.7403 2060.9208 0.0000 0.0000 0.0000 -75378.4363 0.0000 -75378.4363 -75378.4363 0.0000 -3517.2827 -3633.6231 369451.9076 -3517.2827 -3633.6231 LINE MINIMIZER BRACKET: DX 3.03068e-05 0.000460362 DU -0.0136237 2.95054 DUDX -803.217 41.2782 12872.1 PRESSURE: 942 -3821.76 -90.8266 -5.12113 -90.8266 -3881.42 24.2682 -5.12113 24.2682 -2843.41 GPRESSURE: 942 -3950.2 -87.3652 -5.71748 -94.0383 -4002.6 28.2992 -7.5217 24.6451 -2948.39 ENERGY: 942 2473.4537 3661.8275 5745.0583 6.3271 -89325.9341 2060.8187 0.0000 0.0000 0.0000 -75378.4489 0.0000 -75378.4489 -75378.4489 0.0000 -3515.5291 -3633.7304 369451.9076 -3515.5291 -3633.7304 LINE MINIMIZER BRACKET: DX 3.03068e-06 0.000460362 DU -0.00103289 2.95054 DUDX -43.18 41.2782 12872.1 PRESSURE: 943 -3821.61 -90.8631 -5.12976 -90.8631 -3881.25 24.2635 -5.12976 24.2635 -2843.2 GPRESSURE: 943 -3950.24 -87.4021 -5.72877 -94.0713 -4002.61 28.297 -7.5266 24.6485 -2948.37 ENERGY: 943 2473.4276 3661.8831 5745.0581 6.3272 -89325.9544 2060.8085 0.0000 0.0000 0.0000 -75378.4499 0.0000 -75378.4499 -75378.4499 0.0000 -3515.3549 -3633.7421 369451.9076 -3515.3549 -3633.7421 LINE MINIMIZER BRACKET: DX 3.03068e-07 0.000460362 DU -1.31694e-05 2.95054 DUDX 32.8322 41.2782 12872.1 PRESSURE: 944 -3821.59 -90.8668 -5.13034 -90.8668 -3881.24 24.263 -5.13034 24.263 -2843.18 GPRESSURE: 944 -3950.25 -87.4058 -5.72963 -94.0746 -4002.61 28.2967 -7.5268 24.6489 -2948.37 ENERGY: 944 2473.4247 3661.8893 5745.0580 6.3272 -89325.9566 2060.8074 0.0000 0.0000 0.0000 -75378.4500 0.0000 -75378.4500 -75378.4500 0.0000 -3515.3355 -3633.7433 369451.9076 -3515.3355 -3633.7433 LINE MINIMIZER REDUCING GRADIENT FROM 24952.8 TO 24.9528 PRESSURE: 945 -3838.9 -84.6422 -5.37702 -84.6422 -3898.96 25.2707 -5.37702 25.2707 -2856.65 GPRESSURE: 945 -3954.73 -82.1779 -5.94372 -88.5112 -4009.57 29.7464 -6.86805 26.4082 -2955.28 ENERGY: 945 2474.1960 3661.7153 5744.8881 6.2687 -89333.9320 2060.0046 0.0000 0.0000 0.0000 -75386.8594 0.0000 -75386.8594 -75386.8594 0.0000 -3531.5017 -3639.8577 369451.9076 -3531.5017 -3639.8577 PRESSURE: 946 -3857.28 -78.4561 -5.63582 -78.4561 -3917.53 26.2236 -5.63582 26.2236 -2870.99 GPRESSURE: 946 -3959.33 -76.98 -6.19131 -82.9856 -4016.4 31.1354 -6.23571 28.1076 -2962.2 ENERGY: 946 2476.8979 3662.3102 5744.7364 6.2177 -89341.9317 2059.4506 0.0000 0.0000 0.0000 -75392.3189 0.0000 -75392.3189 -75392.3189 0.0000 -3548.6009 -3645.9791 369451.9076 -3548.6009 -3645.9791 PRESSURE: 947 -3896.89 -66.1132 -6.04736 -66.1132 -3957.42 27.9962 -6.04736 27.9962 -2902.54 GPRESSURE: 947 -3968.53 -66.5928 -6.63836 -71.9469 -4029.98 33.7791 -4.91356 31.3664 -2976.28 ENERGY: 947 2488.1015 3665.8073 5744.4884 6.1382 -89358.0177 2059.0848 0.0000 0.0000 0.0000 -75394.3974 0.0000 -75394.3974 -75394.3974 0.0000 -3585.6171 -3658.2631 369451.9076 -3585.6171 -3658.2631 PRESSURE: 948 -3987.95 -41.6242 -6.65116 -41.6242 -4047.3 31.3075 -6.65116 31.3075 -2976.43 GPRESSURE: 948 -3987.3 -45.9295 -7.57054 -50.0245 -4055.87 38.8454 -2.2504 37.6537 -3004.72 ENERGY: 948 2533.7858 3682.0332 5744.2137 6.0696 -89390.1652 2061.2965 0.0000 0.0000 0.0000 -75362.7663 0.0000 -75362.7663 -75362.7663 0.0000 -3670.5578 -3682.6318 369451.9076 -3670.5578 -3682.6318 LINE MINIMIZER BRACKET: DX 0.000791073 0.00158215 DU -2.0785 31.6312 DUDX -9973.54 5017.18 35072.3 PRESSURE: 949 -3883.46 -70.1759 -5.90996 -70.1759 -3943.92 27.4253 -5.90996 27.4253 -2891.79 GPRESSURE: 949 -3965.5 -70.0152 -6.47853 -75.5823 -4025.54 32.9248 -5.33839 30.3075 -2971.64 ENERGY: 949 2483.5718 3664.3206 5744.5617 6.1610 -89352.7263 2059.0961 0.0000 0.0000 0.0000 -75395.0152 0.0000 -75395.0152 -75395.0152 0.0000 -3573.0557 -3654.2261 369451.9076 -3573.0557 -3654.2261 LINE MINIMIZER BRACKET: DX 0.000531482 0.000259591 DU -2.69627 0.617768 DUDX -9973.54 96.0778 5017.18 PRESSURE: 950 -3880.76 -71.0087 -5.87667 -71.0087 -3941.24 27.3044 -5.87667 27.3044 -2889.64 GPRESSURE: 950 -3964.88 -70.7169 -6.44213 -76.328 -4024.66 32.7453 -5.42024 30.0878 -2970.7 TIMING: 950 CPU: 132.254, 0.135112/step Wall: 132.254, 0.135112/step, 0.11447 hours remaining, 2583.769531 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: 950 2482.7472 3664.0571 5744.5776 6.1660 -89351.6554 2059.1115 0.0000 0.0000 0.0000 -75394.9959 0.0000 -75394.9959 -75394.9959 0.0000 -3570.5453 -3653.4117 369451.9076 -3570.5453 -3653.4117 LINE MINIMIZER BRACKET: DX 5.31482e-05 0.000259591 DU -0.0192602 0.617768 DUDX -911.165 96.0778 5017.18 PRESSURE: 951 -3883.18 -70.2606 -5.90507 -70.2606 -3943.65 27.4112 -5.90507 27.4112 -2891.57 GPRESSURE: 951 -3965.44 -70.0861 -6.47349 -75.6578 -4025.45 32.9047 -5.3457 30.2831 -2971.55 ENERGY: 951 2483.4837 3664.2923 5744.5633 6.1615 -89352.6193 2059.0975 0.0000 0.0000 0.0000 -75395.0209 0.0000 -75395.0209 -75395.0209 0.0000 -3572.7973 -3654.1462 369451.9076 -3572.7973 -3654.1462 LINE MINIMIZER BRACKET: DX 4.75792e-05 5.56899e-06 DU -0.0249616 0.00570146 DUDX -911.165 -9.46993 96.0778 LINE MINIMIZER REDUCING GRADIENT FROM 28802.1 TO 28.8021 PRESSURE: 952 -3954.06 -79.9734 -11.6296 -79.9734 -4009.3 31.1181 -11.6296 31.1181 -2941.88 GPRESSURE: 952 -3981.12 -79.7225 -13.0699 -84.1123 -4039.79 34.6233 -9.95212 33.9225 -2977.8 ENERGY: 952 2494.2324 3653.2770 5744.2515 6.0901 -89364.1840 2058.9648 0.0000 0.0000 0.0000 -75407.3682 0.0000 -75407.3682 -75407.3682 0.0000 -3635.0803 -3666.2364 369451.9076 -3635.0803 -3666.2364 PRESSURE: 953 -4029.43 -89.9068 -17.2567 -89.9068 -4078.94 34.6744 -17.2567 34.6744 -2995.92 GPRESSURE: 953 -3997.46 -89.537 -19.6424 -92.7468 -4054.29 36.1278 -14.5169 37.3418 -2984.35 ENERGY: 953 2515.3724 3645.3398 5744.0112 6.0620 -89375.7653 2059.8418 0.0000 0.0000 0.0000 -75405.1382 0.0000 -75405.1382 -75405.1382 0.0000 -3701.4283 -3678.7002 369451.9076 -3701.4283 -3678.7002 LINE MINIMIZER BRACKET: DX 0.000679328 0.000679328 DU -12.3473 2.22995 DUDX -28802.1 -7405.98 14012.2 PRESSURE: 954 -3979.66 -83.4136 -13.5973 -83.4136 -4032.99 32.3638 -13.5973 32.3638 -2960.2 GPRESSURE: 954 -3986.7 -83.1258 -15.3579 -87.1072 -4044.81 35.1663 -11.5454 35.1288 -2980.05 ENERGY: 954 2500.3785 3650.1789 5744.1601 6.0755 -89368.2055 2059.1547 0.0000 0.0000 0.0000 -75408.2579 0.0000 -75408.2579 -75408.2579 0.0000 -3657.6173 -3670.5225 369451.9076 -3657.6173 -3670.5225 LINE MINIMIZER BRACKET: DX 0.000235349 0.000443979 DU -0.889706 3.11966 DUDX -7405.98 11.117 14012.2 LINE MINIMIZER REDUCING GRADIENT FROM 25581.8 TO 25.5818 PRESSURE: 955 -3993.2 -80.6376 -12.0673 -80.6376 -4050.14 33.5806 -12.0673 33.5806 -2975.07 GPRESSURE: 955 -3986.36 -80.2478 -14.7355 -84.061 -4046.45 35.4464 -10.1748 35.8967 -2981.15 ENERGY: 955 2500.9845 3639.2564 5744.0068 6.0666 -89364.5816 2058.4524 0.0000 0.0000 0.0000 -75415.8150 0.0000 -75415.8150 -75415.8150 0.0000 -3672.8025 -3671.3182 369451.9076 -3672.8025 -3671.3182 PRESSURE: 956 -4007.64 -77.9127 -10.5494 -77.9127 -4068.15 34.724 -10.5494 34.724 -2990.84 GPRESSURE: 956 -3986.05 -77.4187 -14.1475 -81.0687 -4048.12 35.6578 -8.83791 36.5879 -2982.41 ENERGY: 956 2503.1468 3629.0360 5743.8701 6.0612 -89361.0476 2057.9464 0.0000 0.0000 0.0000 -75420.9872 0.0000 -75420.9872 -75420.9872 0.0000 -3688.8762 -3672.1952 369451.9076 -3688.8762 -3672.1952 PRESSURE: 957 -4039.19 -72.497 -7.5194 -72.497 -4106.53 36.974 -7.5194 36.974 -3024.61 GPRESSURE: 957 -3985.56 -71.788 -13.0367 -75.1119 -4051.33 36.0742 -6.23628 37.9334 -2984.93 ENERGY: 957 2512.1431 3610.6977 5743.6466 6.0609 -89354.0096 2057.5204 0.0000 0.0000 0.0000 -75423.9411 0.0000 -75423.9411 -75423.9411 0.0000 -3723.4414 -3673.9404 369451.9076 -3723.4414 -3673.9404 PRESSURE: 958 -4112.7 -61.7365 -1.5072 -61.7365 -4192.49 41.0178 -1.5072 41.0178 -3101.36 GPRESSURE: 958 -3984.7 -60.5345 -11.0757 -63.2388 -4057.05 36.5594 -1.34622 40.1872 -2990.27 ENERGY: 958 2548.8608 3582.4052 5743.3985 6.1013 -89339.9803 2058.9896 0.0000 0.0000 0.0000 -75400.2248 0.0000 -75400.2248 -75400.2248 0.0000 -3802.1828 -3677.3418 369451.9076 -3802.1828 -3677.3418 LINE MINIMIZER BRACKET: DX 0.000690095 0.00138019 DU -2.95392 23.7163 DUDX -11315.7 2939.23 31444.6 PRESSURE: 959 -4032.49 -73.5951 -8.14136 -73.5951 -4098.45 36.5218 -8.14136 36.5218 -3017.46 GPRESSURE: 959 -3985.66 -72.9305 -13.261 -76.3203 -4050.68 35.9926 -6.76562 37.6678 -2984.38 ENERGY: 959 2509.8066 3614.2036 5743.6867 6.0598 -89355.4304 2057.5440 0.0000 0.0000 0.0000 -75424.1297 0.0000 -75424.1297 -75424.1297 0.0000 -3716.1350 -3673.5770 369451.9076 -3716.1350 -3673.5770 LINE MINIMIZER BRACKET: DX 0.000549621 0.000140473 DU -3.14257 0.188647 DUDX -11315.7 38.1709 2939.23 PRESSURE: 960 -4029.93 -74.0161 -8.38349 -74.0161 -4095.34 36.3503 -8.38349 36.3503 -3014.72 GPRESSURE: 960 -3985.73 -73.3706 -13.3485 -76.784 -4050.44 35.9655 -6.9722 37.5673 -2984.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 2508.9627 3615.6069 5743.7031 6.0595 -89356.0046 2057.5620 0.0000 0.0000 0.0000 -75424.1103 0.0000 -75424.1103 -75424.1103 0.0000 -3713.3313 -3673.4540 369451.9076 -3713.3313 -3673.4540 LINE MINIMIZER BRACKET: DX 5.49621e-05 0.000140473 DU -0.019451 0.188647 DUDX -1097.03 38.1709 2939.23 PRESSURE: 961 -4032.24 -73.6395 -8.16734 -73.6395 -4098.14 36.5021 -8.16734 36.5021 -3017.18 GPRESSURE: 961 -3985.67 -72.9769 -13.2715 -76.3689 -4050.66 35.9871 -6.7884 37.6553 -2984.36 ENERGY: 961 2509.7204 3614.3431 5743.6883 6.0598 -89355.4867 2057.5456 0.0000 0.0000 0.0000 -75424.1295 0.0000 -75424.1295 -75424.1295 0.0000 -3715.8525 -3673.5635 369451.9076 -3715.8525 -3673.5635 LINE MINIMIZER BRACKET: DX 5.49621e-06 0.000140473 DU -0.000226452 0.188647 DUDX -75.3431 38.1709 2939.23 PRESSURE: 962 -4032.43 -73.6058 -8.14716 -73.6058 -4098.38 36.516 -8.14716 36.516 -3017.39 GPRESSURE: 962 -3985.67 -72.9418 -13.263 -76.332 -4050.68 35.99 -6.77081 37.6636 -2984.38 ENERGY: 962 2509.7858 3614.2371 5743.6871 6.0598 -89355.4444 2057.5444 0.0000 0.0000 0.0000 -75424.1301 0.0000 -75424.1301 -75424.1301 0.0000 -3716.0675 -3673.5742 369451.9076 -3716.0675 -3673.5742 LINE MINIMIZER BRACKET: DX 4.17462e-06 1.32159e-06 DU -0.000649537 0.000423085 DUDX -75.3431 10.8783 38.1709 LINE MINIMIZER REDUCING GRADIENT FROM 25297.5 TO 25.2975 PRESSURE: 963 -4038.97 -71.3591 -11.7629 -71.3591 -4104.62 31.9515 -11.7629 31.9515 -3026.84 GPRESSURE: 963 -3987.3 -73.2287 -18.4765 -76.2116 -4048.85 32.8825 -10.5287 33.6263 -2985.08 ENERGY: 963 2508.7161 3594.8076 5743.3842 6.0595 -89345.4299 2057.0464 0.0000 0.0000 0.0000 -75435.4161 0.0000 -75435.4161 -75435.4161 0.0000 -3723.4797 -3673.7409 369451.9076 -3723.4797 -3673.7409 PRESSURE: 964 -4048.78 -69.0116 -15.5496 -69.0116 -4113.89 27.3284 -15.5496 27.3284 -3039.39 GPRESSURE: 964 -3989.14 -73.5037 -23.8524 -76.0797 -4046.94 29.6861 -14.4521 29.4825 -2986.16 ENERGY: 964 2514.3741 3578.3357 5743.1416 6.0622 -89335.4307 2057.2134 0.0000 0.0000 0.0000 -75436.3038 0.0000 -75436.3038 -75436.3038 0.0000 -3734.0201 -3674.0814 369451.9076 -3734.0201 -3674.0814 PRESSURE: 965 -4078.54 -64.3183 -23.5681 -64.3183 -4141.83 17.8259 -23.5681 17.8259 -3073.74 GPRESSURE: 965 -3993.85 -74.3431 -35.0341 -76.0839 -4043.22 22.949 -22.6958 20.809 -2989.42 ENERGY: 965 2545.9298 3554.2592 5742.8358 6.0761 -89315.6673 2059.5259 0.0000 0.0000 0.0000 -75407.0405 0.0000 -75407.0405 -75407.0405 0.0000 -3764.7013 -3675.4971 369451.9076 -3764.7013 -3675.4971 LINE MINIMIZER BRACKET: DX 0.000649959 0.00129992 DU -0.887701 29.2633 DUDX -9355.69 6593.09 38538.6 PRESSURE: 966 -4044.29 -69.9942 -13.9682 -69.9942 -4109.66 29.2338 -13.9682 29.2338 -3033.8 GPRESSURE: 966 -3988.32 -73.388 -21.6134 -76.1338 -4047.71 31.0055 -12.815 31.1966 -2985.64 ENERGY: 966 2511.2136 3584.7996 5743.2348 6.0607 -89339.5450 2057.0638 0.0000 0.0000 0.0000 -75437.1725 0.0000 -75437.1725 -75437.1725 0.0000 -3729.2478 -3673.8914 369451.9076 -3729.2478 -3673.8914 LINE MINIMIZER BRACKET: DX 0.000380747 0.000269211 DU -1.75642 0.868723 DUDX -9355.69 -14.2549 6593.09 LINE MINIMIZER REDUCING GRADIENT FROM 16929.6 TO 16.9296 PRESSURE: 967 -4043.22 -67.6723 -16.9852 -67.6723 -4108.1 30.2487 -16.9852 30.2487 -3040.85 GPRESSURE: 967 -3987.24 -72.8311 -23.0329 -73.2654 -4048.92 32.6562 -13.8663 33.8615 -2987.79 ENERGY: 967 2515.1625 3578.9844 5742.9209 6.0730 -89346.8089 2057.3515 0.0000 0.0000 0.0000 -75446.3166 0.0000 -75446.3166 -75446.3166 0.0000 -3730.7271 -3674.6476 369451.9076 -3730.7271 -3674.6476 PRESSURE: 968 -4044.35 -65.4252 -19.9647 -65.4252 -4108.72 31.3209 -19.9647 31.3209 -3049.82 GPRESSURE: 968 -3986.4 -72.3128 -24.4656 -70.4451 -4050.22 34.2942 -14.9374 36.5288 -2990.05 ENERGY: 968 2523.5268 3575.1047 5742.6661 6.1102 -89354.0924 2058.0338 0.0000 0.0000 0.0000 -75448.6508 0.0000 -75448.6508 -75448.6508 0.0000 -3734.2961 -3675.5598 369451.9076 -3734.2961 -3675.5598 PRESSURE: 969 -4053.32 -61.0213 -25.7775 -61.0213 -4116.48 33.3566 -25.7775 33.3566 -3073.44 GPRESSURE: 969 -3985.62 -71.2059 -27.3284 -64.7637 -4053.08 37.2348 -17.1263 41.5733 -2994.95 ENERGY: 969 2553.5056 3573.1515 5742.3345 6.2597 -89368.7535 2060.5728 0.0000 0.0000 0.0000 -75432.9294 0.0000 -75432.9294 -75432.9294 0.0000 -3747.7467 -3677.8848 369451.9076 -3747.7467 -3677.8848 LINE MINIMIZER BRACKET: DX 0.000740291 0.00148058 DU -2.33429 15.7215 DUDX -7734.77 1457.05 19838.1 PRESSURE: 970 -4044 -65.7843 -19.5015 -65.7843 -4108.48 31.1487 -19.5015 31.1487 -3048.27 GPRESSURE: 970 -3986.5 -72.4024 -24.2433 -70.8978 -4050.01 34.0381 -14.7723 36.1071 -2989.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 2521.9113 3575.5890 5742.7024 6.1026 -89352.9305 2057.8999 0.0000 0.0000 0.0000 -75448.7253 0.0000 -75448.7253 -75448.7253 0.0000 -3733.5829 -3675.3952 369451.9076 -3733.5829 -3675.3952 LINE MINIMIZER BRACKET: DX 0.000623308 0.000116983 DU -2.4087 0.0744147 DUDX -7734.77 4.69174 1457.05 LINE MINIMIZER REDUCING GRADIENT FROM 20104.3 TO 20.1043 PRESSURE: 971 -4035.01 -70.0975 -17.9868 -70.0975 -4090.14 33.2363 -17.9868 33.2363 -3025.09 GPRESSURE: 971 -3986.98 -77.7606 -20.7901 -74.6119 -4040.43 36.2804 -11.3941 37.4111 -2973.55 ENERGY: 971 2521.2091 3579.0645 5742.5119 6.1658 -89363.9520 2057.1620 0.0000 0.0000 0.0000 -75457.8388 0.0000 -75457.8388 -75457.8388 0.0000 -3716.7497 -3666.9876 369451.9076 -3716.7497 -3666.9876 PRESSURE: 972 -4028.44 -74.4818 -16.366 -74.4818 -4074.24 35.1545 -16.366 35.1545 -3004.04 GPRESSURE: 972 -3987.81 -83.1284 -17.2612 -78.3609 -4031.2 38.358 -7.94422 38.5686 -2957.7 ENERGY: 972 2524.9402 3584.2996 5742.3712 6.2575 -89375.1032 2056.8448 0.0000 0.0000 0.0000 -75460.3899 0.0000 -75460.3899 -75460.3899 0.0000 -3702.2404 -3658.9050 369451.9076 -3702.2404 -3658.9050 PRESSURE: 973 -4022.27 -83.0337 -12.6096 -83.0337 -4049.12 38.7493 -12.6096 38.7493 -2967.95 GPRESSURE: 973 -3990.19 -93.4816 -9.76176 -85.5065 -4013.24 42.3081 -0.64196 40.7021 -2926.45 ENERGY: 973 2545.6863 3600.0629 5742.2407 6.5270 -89397.3940 2057.4629 0.0000 0.0000 0.0000 -75445.4143 0.0000 -75445.4143 -75445.4143 0.0000 -3679.7789 -3643.2915 369451.9076 -3679.7789 -3643.2915 LINE MINIMIZER BRACKET: DX 0.00062078 0.00124156 DU -2.5511 14.9757 DUDX -9354.15 1388.63 22867.9 PRESSURE: 974 -4029.14 -73.9204 -16.5718 -73.9204 -4076.12 34.9236 -16.5718 34.9236 -3006.58 GPRESSURE: 974 -3987.69 -82.4465 -17.7078 -77.8818 -4032.35 38.1057 -8.37912 38.4329 -2959.69 ENERGY: 974 2524.2247 3583.5413 5742.3862 6.2443 -89373.6901 2056.8617 0.0000 0.0000 0.0000 -75460.4319 0.0000 -75460.4319 -75460.4319 0.0000 -3703.9468 -3659.9104 369451.9076 -3703.9468 -3659.9104 LINE MINIMIZER BRACKET: DX 0.000542387 7.8393e-05 DU -2.59312 0.0420199 DUDX -9354.15 32.3166 1388.63 PRESSURE: 975 -4029.64 -73.546 -16.7153 -73.546 -4077.43 34.7743 -16.7153 34.7743 -3008.36 GPRESSURE: 975 -3987.61 -81.9869 -18.0173 -77.5643 -4033.14 37.9409 -8.68149 38.3506 -2961.06 ENERGY: 975 2523.7709 3583.0331 5742.3971 6.2355 -89372.7073 2056.8773 0.0000 0.0000 0.0000 -75460.3935 0.0000 -75460.3935 -75460.3935 0.0000 -3705.1425 -3660.6022 369451.9076 -3705.1425 -3660.6022 LINE MINIMIZER BRACKET: DX 5.42387e-05 7.8393e-05 DU -0.038448 0.0420199 DUDX -906.13 32.3166 1388.63 PRESSURE: 976 -4029.19 -73.8852 -16.587 -73.8852 -4076.25 34.906 -16.587 34.906 -3006.76 GPRESSURE: 976 -3987.68 -82.4028 -17.7397 -77.8524 -4032.43 38.0864 -8.41025 38.4219 -2959.82 ENERGY: 976 2524.1778 3583.4898 5742.3873 6.2435 -89373.5899 2056.8631 0.0000 0.0000 0.0000 -75460.4285 0.0000 -75460.4285 -75460.4285 0.0000 -3704.0636 -3659.9774 369451.9076 -3704.0636 -3659.9774 LINE MINIMIZER BRACKET: DX 5.42387e-06 7.8393e-05 DU -0.00348 0.0420199 DUDX -61.5295 32.3166 1388.63 PRESSURE: 977 -4029.14 -73.9166 -16.5733 -73.9166 -4076.13 34.922 -16.5733 34.922 -3006.6 GPRESSURE: 977 -3987.69 -82.4419 -17.7109 -77.8786 -4032.36 38.1039 -8.38217 38.4319 -2959.7 ENERGY: 977 2524.2200 3583.5361 5742.3863 6.2443 -89373.6804 2056.8618 0.0000 0.0000 0.0000 -75460.4320 0.0000 -75460.4320 -75460.4320 0.0000 -3703.9588 -3659.9175 369451.9076 -3703.9588 -3659.9175 LINE MINIMIZER BRACKET: DX 4.88148e-06 5.42387e-07 DU -0.00350314 2.31397e-05 DUDX -61.5295 22.9321 32.3166 PRESSURE: 978 -4029.15 -73.9131 -16.5764 -73.9131 -4076.14 34.9203 -16.5764 34.9203 -3006.62 GPRESSURE: 978 -3987.69 -82.4377 -17.7155 -77.8756 -4032.37 38.1021 -8.38694 38.4309 -2959.71 ENERGY: 978 2524.2157 3583.5315 5742.3864 6.2442 -89373.6706 2056.8620 0.0000 0.0000 0.0000 -75460.4308 0.0000 -75460.4308 -75460.4308 0.0000 -3703.9684 -3659.9226 369451.9076 -3703.9684 -3659.9226 LINE MINIMIZER BRACKET: DX 4.88148e-07 5.42387e-07 DU -0.00114407 2.31397e-05 DUDX 14.4874 22.9321 32.3166 PRESSURE: 979 -4029.14 -73.9166 -16.5733 -73.9166 -4076.13 34.922 -16.5733 34.922 -3006.6 GPRESSURE: 979 -3987.69 -82.4419 -17.7109 -77.8786 -4032.36 38.1039 -8.38217 38.4319 -2959.7 ENERGY: 979 2524.2200 3583.5361 5742.3863 6.2443 -89373.6804 2056.8618 0.0000 0.0000 0.0000 -75460.4320 0.0000 -75460.4320 -75460.4320 0.0000 -3703.9588 -3659.9175 369451.9076 -3703.9588 -3659.9175 LINE MINIMIZER REDUCING GRADIENT FROM 23559.6 TO 23.5596 PRESSURE: 980 -3983.1 -71.9841 -21.5061 -71.9841 -4043.27 32.6913 -21.5061 32.6913 -2973.77 GPRESSURE: 980 -3969.08 -79.5172 -21.3646 -74.7913 -4024.43 36.3302 -13.284 34.6121 -2950.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 2514.9957 3593.3684 5742.1036 6.2995 -89381.7599 2055.6222 0.0000 0.0000 0.0000 -75469.3705 0.0000 -75469.3705 -75469.3705 0.0000 -3666.7140 -3648.1177 369451.9076 -3666.7140 -3648.1177 PRESSURE: 981 -3940.23 -69.8935 -26.1865 -69.8935 -4013.08 30.4256 -26.1865 30.4256 -2943.45 GPRESSURE: 981 -3951.01 -76.4492 -24.7948 -71.5613 -4016.77 34.5103 -17.9625 30.7619 -2942.13 ENERGY: 981 2511.7562 3605.3023 5741.8678 6.3637 -89389.8981 2054.8783 0.0000 0.0000 0.0000 -75469.7298 0.0000 -75469.7298 -75469.7298 0.0000 -3632.2510 -3636.6356 369451.9076 -3632.2510 -3636.6356 PRESSURE: 982 -3864.03 -65.8077 -34.9081 -65.8077 -3960.46 25.7963 -34.9081 25.7963 -2890.5 GPRESSURE: 982 -3916.58 -70.4441 -31.1086 -65.2568 -4001.99 30.7641 -26.7547 22.9756 -2925.28 ENERGY: 982 2523.2138 3635.4677 5741.5376 6.5189 -89406.3360 2054.8630 0.0000 0.0000 0.0000 -75444.7350 0.0000 -75444.7350 -75444.7350 0.0000 -3571.6632 -3614.6174 369451.9076 -3571.6632 -3614.6174 LINE MINIMIZER BRACKET: DX 0.000561134 0.00112227 DU -0.359356 24.9949 DUDX -8232.79 7072.75 37638 PRESSURE: 983 -3959.53 -70.8683 -24.0587 -70.8683 -4026.59 31.4706 -24.0587 31.4706 -2957.02 GPRESSURE: 983 -3959.26 -77.8707 -23.2357 -73.0572 -4020.26 35.3519 -15.8319 32.5346 -2946.09 ENERGY: 983 2512.4989 3599.5700 5741.9701 6.3331 -89386.1655 2055.1581 0.0000 0.0000 0.0000 -75470.6354 0.0000 -75470.6354 -75470.6354 0.0000 -3647.7126 -3641.8669 369451.9076 -3647.7126 -3641.8669 LINE MINIMIZER BRACKET: DX 0.000303862 0.000257272 DU -1.26487 0.905512 DUDX -8232.79 57.6198 7072.75 PRESSURE: 984 -3961.85 -70.9892 -23.8035 -70.9892 -4028.21 31.5788 -23.8035 31.5788 -2958.66 GPRESSURE: 984 -3960.24 -78.0435 -23.0477 -73.2396 -4020.65 35.4352 -15.5774 32.7284 -2946.56 ENERGY: 984 2512.6696 3598.9221 5741.9828 6.3297 -89385.7180 2055.1980 0.0000 0.0000 0.0000 -75470.6159 0.0000 -75470.6159 -75470.6159 0.0000 -3649.5696 -3642.4811 369451.9076 -3649.5696 -3642.4811 LINE MINIMIZER BRACKET: DX 3.03862e-05 0.000257272 DU -0.0194575 0.905512 DUDX -771.158 57.6198 7072.75 PRESSURE: 985 -3959.76 -70.8795 -24.0354 -70.8795 -4026.75 31.4837 -24.0354 31.4837 -2957.18 GPRESSURE: 985 -3959.35 -77.8872 -23.2188 -73.0742 -4020.29 35.3627 -15.8086 32.5566 -2946.13 ENERGY: 985 2512.5152 3599.5049 5741.9713 6.3328 -89386.1197 2055.1620 0.0000 0.0000 0.0000 -75470.6335 0.0000 -75470.6335 -75470.6335 0.0000 -3647.8969 -3641.9273 369451.9076 -3647.8969 -3641.9273 LINE MINIMIZER BRACKET: DX 3.03862e-06 0.000257272 DU -0.001829 0.905512 DUDX -25.2334 57.6198 7072.75 PRESSURE: 986 -3959.55 -70.8708 -24.0553 -70.8708 -4026.61 31.4714 -24.0553 31.4714 -2957.04 GPRESSURE: 986 -3959.26 -77.8739 -23.2328 -73.0602 -4020.26 35.3523 -15.8284 32.5362 -2946.09 ENERGY: 986 2512.5005 3599.5634 5741.9702 6.3331 -89386.1599 2055.1585 0.0000 0.0000 0.0000 -75470.6342 0.0000 -75470.6342 -75470.6342 0.0000 -3647.7300 -3641.8719 369451.9076 -3647.7300 -3641.8719 LINE MINIMIZER BRACKET: DX 3.03862e-07 0.000257272 DU -0.0011774 0.905512 DUDX 49.3348 57.6198 7072.75 PRESSURE: 987 -3959.53 -70.8683 -24.0587 -70.8683 -4026.59 31.4706 -24.0587 31.4706 -2957.02 GPRESSURE: 987 -3959.26 -77.8707 -23.2357 -73.0572 -4020.26 35.3519 -15.8319 32.5346 -2946.09 ENERGY: 987 2512.4989 3599.5700 5741.9701 6.3331 -89386.1655 2055.1581 0.0000 0.0000 0.0000 -75470.6354 0.0000 -75470.6354 -75470.6354 0.0000 -3647.7126 -3641.8669 369451.9076 -3647.7126 -3641.8669 LINE MINIMIZER REDUCING GRADIENT FROM 16871.8 TO 16.8718 PRESSURE: 988 -3933.95 -72.7068 -21.5589 -72.7068 -4001.62 31.422 -21.5589 31.422 -2934.83 GPRESSURE: 988 -3963.52 -76.5658 -20.4722 -72.2884 -4026.26 34.4906 -15.2552 31.0167 -2948.99 ENERGY: 988 2501.1362 3609.1820 5741.5944 6.2743 -89392.2950 2055.3242 0.0000 0.0000 0.0000 -75478.7839 0.0000 -75478.7839 -75478.7839 0.0000 -3623.4689 -3646.2569 369451.9076 -3623.4689 -3646.2569 PRESSURE: 989 -3910.51 -74.7328 -19.1159 -74.7328 -3978.59 31.3435 -19.1159 31.3435 -2914.45 GPRESSURE: 989 -3968 -75.3975 -17.7558 -71.6662 -4032.2 33.5977 -14.7141 29.4722 -2951.96 ENERGY: 989 2493.1882 3620.2754 5741.2583 6.2243 -89398.4923 2055.8370 0.0000 0.0000 0.0000 -75481.7091 0.0000 -75481.7091 -75481.7091 0.0000 -3601.1810 -3650.7191 369451.9076 -3601.1810 -3650.7191 PRESSURE: 990 -3869.65 -79.1125 -14.0867 -79.1125 -3938.67 31.0652 -14.0867 31.0652 -2879.12 GPRESSURE: 990 -3977.28 -73.2171 -12.1662 -70.5835 -4044.23 31.6719 -13.4413 26.2628 -2958.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 2487.5060 3646.9083 5740.7048 6.1511 -89411.1003 2057.8973 0.0000 0.0000 0.0000 -75471.9328 0.0000 -75471.9328 -75471.9328 0.0000 -3562.4828 -3659.8703 369451.9076 -3562.4828 -3659.8703 LINE MINIMIZER BRACKET: DX 0.000638112 0.00127622 DU -2.92515 9.77628 DUDX -8658.09 -460.076 15898.8 PRESSURE: 991 -3906.07 -75.1296 -18.603 -75.1296 -3974.23 31.3151 -18.603 31.3151 -2910.56 GPRESSURE: 991 -3968.93 -75.1492 -17.188 -71.5269 -4033.4 33.4039 -14.5795 29.1509 -2952.53 ENERGY: 991 2492.0077 3622.6719 5741.1959 6.2153 -89399.7372 2055.9811 0.0000 0.0000 0.0000 -75481.6654 0.0000 -75481.6654 -75481.6654 0.0000 -3596.9552 -3651.6186 369451.9076 -3596.9552 -3651.6186 LINE MINIMIZER BRACKET: DX 0.000638112 0.000127622 DU -2.92515 0.0436582 DUDX -8658.09 -460.076 1177.91 PRESSURE: 992 -3909.23 -74.8544 -18.9705 -74.8544 -3977.34 31.3276 -18.9705 31.3276 -2913.33 GPRESSURE: 992 -3968.27 -75.3343 -17.5946 -71.6356 -4032.56 33.5334 -14.6763 29.3731 -2952.12 ENERGY: 992 2492.8357 3620.9566 5741.2403 6.2217 -89398.8541 2055.8769 0.0000 0.0000 0.0000 -75481.7229 0.0000 -75481.7229 -75481.7229 0.0000 -3599.9664 -3650.9819 369451.9076 -3599.9664 -3650.9819 LINE MINIMIZER BRACKET: DX 3.65984e-05 9.10239e-05 DU -0.0138297 0.057488 DUDX -460.076 9.73044 1177.91 LINE MINIMIZER REDUCING GRADIENT FROM 14432.6 TO 14.4326 PRESSURE: 993 -3936.23 -74.9048 -23.7657 -74.9048 -3990.01 34.9083 -23.7657 34.9083 -2923.57 GPRESSURE: 993 -3986.99 -75.6194 -23.6764 -70.559 -4038.76 36.9139 -21.2163 32.4502 -2962.42 ENERGY: 993 2492.5014 3628.0149 5740.8941 6.1469 -89411.6865 2055.7320 0.0000 0.0000 0.0000 -75488.3971 0.0000 -75488.3971 -75488.3971 0.0000 -3616.6034 -3662.7227 369451.9076 -3616.6034 -3662.7227 PRESSURE: 994 -3965.05 -74.9156 -28.6181 -74.9156 -4004.5 38.3862 -28.6181 38.3862 -2935.08 GPRESSURE: 994 -4006.02 -75.8276 -29.8343 -69.413 -4045.37 40.1795 -27.8213 35.4297 -2972.72 ENERGY: 994 2495.9097 3636.2495 5740.5831 6.0999 -89424.5452 2055.8608 0.0000 0.0000 0.0000 -75489.8421 0.0000 -75489.8421 -75489.8421 0.0000 -3634.8756 -3674.7032 369451.9076 -3634.8756 -3674.7032 PRESSURE: 995 -4028.49 -74.838 -38.3869 -74.838 -4038.46 45.2614 -38.3869 45.2614 -2962.24 GPRESSURE: 995 -4045.34 -76.0549 -42.2615 -66.9483 -4059.39 46.5664 -41.1431 41.32 -2993.62 ENERGY: 995 2513.9743 3656.2458 5740.0660 6.0899 -89450.4074 2056.9386 0.0000 0.0000 0.0000 -75477.0928 0.0000 -75477.0928 -75477.0928 0.0000 -3676.3951 -3699.4533 369451.9076 -3676.3951 -3699.4533 LINE MINIMIZER BRACKET: DX 0.000638877 0.00127775 DU -1.44502 12.7494 DUDX -6299.24 1840.28 18140.4 PRESSURE: 996 -3958.43 -74.908 -27.5207 -74.908 -4001.11 37.5954 -27.5207 37.5954 -2932.41 GPRESSURE: 996 -4001.73 -75.7793 -28.4425 -69.6675 -4043.86 39.4366 -26.3311 34.7507 -2970.43 ENERGY: 996 2494.8194 3634.3001 5740.6498 6.1080 -89421.6719 2055.8081 0.0000 0.0000 0.0000 -75489.9865 0.0000 -75489.9865 -75489.9865 0.0000 -3630.6487 -3672.0087 369451.9076 -3630.6487 -3672.0087 LINE MINIMIZER BRACKET: DX 0.000495571 0.000143306 DU -1.58942 0.144397 DUDX -6299.24 13.8941 1840.28 LINE MINIMIZER REDUCING GRADIENT FROM 19057.1 TO 19.0571 PRESSURE: 997 -3986.83 -72.3131 -24.4704 -72.3131 -4038.88 34.3359 -24.4704 34.3359 -2953.07 GPRESSURE: 997 -4009.72 -74.6471 -28.3678 -67.1942 -4062.58 36.6278 -25.9043 31.2553 -2981.16 ENERGY: 997 2496.4714 3637.5129 5740.2781 6.0824 -89433.3191 2055.4304 0.0000 0.0000 0.0000 -75497.5440 0.0000 -75497.5440 -75497.5440 0.0000 -3659.5931 -3684.4876 369451.9076 -3659.5931 -3684.4876 PRESSURE: 998 -4017.46 -69.5917 -21.3389 -69.5917 -4078.65 31.0226 -21.3389 31.0226 -2975.32 GPRESSURE: 998 -4018.09 -73.3864 -28.2522 -64.5936 -4081.54 33.7163 -25.4405 27.6717 -2991.85 ENERGY: 998 2501.6319 3641.9313 5739.9476 6.0834 -89445.0725 2055.3773 0.0000 0.0000 0.0000 -75500.1011 0.0000 -75500.1011 -75500.1011 0.0000 -3690.4769 -3697.1574 369451.9076 -3690.4769 -3697.1574 PRESSURE: 999 -4085.04 -63.8273 -14.98 -63.8273 -4163.81 24.372 -14.98 24.372 -3024.95 GPRESSURE: 999 -4035.55 -70.5084 -28.0577 -59.0334 -4119.88 27.7261 -24.5358 20.353 -3013.38 ENERGY: 999 2522.4981 3654.3881 5739.4104 6.1656 -89468.7762 2056.2480 0.0000 0.0000 0.0000 -75490.0659 0.0000 -75490.0659 -75490.0659 0.0000 -3757.9338 -3722.9355 369451.9076 -3757.9338 -3722.9355 LINE MINIMIZER BRACKET: DX 0.000529545 0.00105909 DU -2.55706 10.0351 DUDX -9567.56 -68.1446 18969.6 PRESSURE: 1000 -4023.85 -69.0151 -20.7124 -69.0151 -4086.82 30.3604 -20.7124 30.3604 -2980 GPRESSURE: 1000 -4019.79 -73.0998 -28.2333 -64.0391 -4085.34 33.1294 -25.3497 26.9501 -2994.02 TIMING: 1000 CPU: 139.015, 0.13523/step Wall: 139.015, 0.13523/step, 0.112692 hours remaining, 2582.714844 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 2503.0854 3642.9597 5739.8864 6.0868 -89447.4397 2055.4056 0.0000 0.0000 0.0000 -75500.0158 0.0000 -75500.0158 -75500.0158 0.0000 -3696.8905 -3699.7179 369451.9076 -3696.8905 -3699.7179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0.000529545 0.000105909 DU -2.55706 0.0852871 DUDX -9567.56 -68.1446 1832.94 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.006 seconds, 2585.855 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.005 seconds, 2585.855 MB of memory in use PRESSURE: 1001 -4018.11 -69.5375 -21.2792 -69.5375 -4079.48 30.9532 -21.2792 30.9532 -2975.79 GPRESSURE: 1001 -4018.26 -73.3621 -28.2529 -64.5415 -4081.93 33.6543 -25.435 27.596 -2992.07 ENERGY: 1001 2501.7709 3642.0320 5739.9414 6.0837 -89445.3175 2055.3795 0.0000 0.0000 0.0000 -75500.1101 0.0000 -75500.1101 -75500.1101 0.0000 -3691.1237 -3697.4219 369451.9076 -3691.1237 -3697.4219 LINE MINIMIZER BRACKET: DX 1.05909e-05 9.53182e-05 DU -0.0090257 0.0943128 DUDX -68.1446 121.99 1832.94 PRESSURE: 1002 -4018.04 -69.5427 -21.2833 -69.5427 -4079.38 30.9613 -21.2833 30.9613 -2975.74 GPRESSURE: 1002 -4018.24 -73.3645 -28.251 -64.5466 -4081.88 33.6617 -25.4338 27.6047 -2992.04 ENERGY: 1002 2501.7569 3642.0219 5739.9420 6.0836 -89445.2870 2055.3793 0.0000 0.0000 0.0000 -75500.1033 0.0000 -75500.1033 -75500.1033 0.0000 -3691.0527 -3697.3890 369451.9076 -3691.0527 -3697.3890 LINE MINIMIZER BRACKET: DX 1.05909e-06 9.53182e-05 DU -0.00683436 0.0943128 DUDX 102.952 121.99 1832.94 PRESSURE: 1003 -4018.11 -69.5375 -21.2792 -69.5375 -4079.48 30.9532 -21.2792 30.9532 -2975.79 GPRESSURE: 1003 -4018.26 -73.3621 -28.2529 -64.5415 -4081.93 33.6543 -25.435 27.596 -2992.07 ENERGY: 1003 2501.7709 3642.0320 5739.9414 6.0837 -89445.3175 2055.3795 0.0000 0.0000 0.0000 -75500.1101 0.0000 -75500.1101 -75500.1101 0.0000 -3691.1237 -3697.4219 369451.9076 -3691.1237 -3697.4219 LINE MINIMIZER REDUCING GRADIENT FROM 15985.9 TO 15.9859 PRESSURE: 1004 -4020.22 -69.3588 -20.14 -69.3588 -4081.43 33.6808 -20.14 33.6808 -2978.09 GPRESSURE: 1004 -4020.85 -71.6667 -29.6435 -63.04 -4084.14 35.9537 -26.5828 30.1244 -2991.38 ENERGY: 1004 2497.2010 3636.3580 5739.6310 6.0879 -89441.3646 2054.8593 0.0000 0.0000 0.0000 -75507.2274 0.0000 -75507.2274 -75507.2274 0.0000 -3693.2476 -3698.7912 369451.9076 -3693.2476 -3698.7912 PRESSURE: 1005 -4024.1 -69.2536 -18.9609 -69.2536 -4084.97 36.3819 -18.9609 36.3819 -2981.76 GPRESSURE: 1005 -4023.57 -70.0007 -31.0467 -61.5719 -4086.43 38.1753 -27.7508 32.587 -2990.61 ENERGY: 1005 2495.1695 3631.7523 5739.3560 6.0932 -89437.4805 2054.6093 0.0000 0.0000 0.0000 -75510.5001 0.0000 -75510.5001 -75510.5001 0.0000 -3696.9452 -3700.2037 369451.9076 -3696.9452 -3700.2037 PRESSURE: 1006 -4037.07 -69.2152 -16.3362 -69.2152 -4096.52 42.0175 -16.3362 42.0175 -2993.74 GPRESSURE: 1006 -4029.32 -66.7241 -33.763 -58.7086 -4090.97 42.6967 -29.9936 37.6192 -2989.34 ENERGY: 1006 2498.7335 3625.7455 5738.9115 6.1070 -89429.9692 2054.9230 0.0000 0.0000 0.0000 -75505.5486 0.0000 -75505.5486 -75505.5486 0.0000 -3709.1105 -3703.2125 369451.9076 -3709.1105 -3703.2125 LINE MINIMIZER BRACKET: DX 0.000566624 0.00113325 DU -3.27274 4.9515 DUDX -9210.84 -2431.23 11147 PRESSURE: 1007 -4025.87 -69.2397 -18.5156 -69.2397 -4086.57 37.3671 -18.5156 37.3671 -2983.43 GPRESSURE: 1007 -4024.53 -69.4183 -31.5418 -61.0598 -4087.22 38.9786 -28.1595 33.4737 -2990.34 ENERGY: 1007 2495.0597 3630.3650 5739.2663 6.0954 -89436.0850 2054.5856 0.0000 0.0000 0.0000 -75510.7130 0.0000 -75510.7130 -75510.7130 0.0000 -3698.6240 -3700.6957 369451.9076 -3698.6240 -3700.6957 LINE MINIMIZER BRACKET: DX 0.000202572 0.000930677 DU -0.212908 5.1644 DUDX -2431.23 -6.21707 11147 LINE MINIMIZER REDUCING GRADIENT FROM 14000.2 TO 14.0002 PRESSURE: 1008 -4022.54 -69.7622 -20.3675 -69.7622 -4082.63 37.7473 -20.3675 37.7473 -2981.57 GPRESSURE: 1008 -4017.9 -69.8972 -30.9153 -61.6634 -4079.33 38.3316 -27.8378 33.9304 -2983.66 ENERGY: 1008 2495.1580 3621.9207 5738.9828 6.0922 -89432.7269 2053.4433 0.0000 0.0000 0.0000 -75517.1300 0.0000 -75517.1300 -75517.1300 0.0000 -3695.5794 -3693.6325 369451.9076 -3695.5794 -3693.6325 PRESSURE: 1009 -4020.63 -70.3741 -22.2544 -70.3741 -4079.88 38.1109 -22.2544 38.1109 -2980.98 GPRESSURE: 1009 -4011.43 -70.4345 -30.3337 -62.3395 -4071.43 37.6167 -27.5496 34.3147 -2977.13 ENERGY: 1009 2497.3910 3614.4551 5738.7307 6.1060 -89429.4076 2052.5140 0.0000 0.0000 0.0000 -75520.2109 0.0000 -75520.2109 -75520.2109 0.0000 -3693.8316 -3686.6621 369451.9076 -3693.8316 -3686.6621 PRESSURE: 1010 -4021.17 -71.8699 -26.1614 -71.8699 -4078.13 38.9632 -26.1614 38.9632 -2983.43 GPRESSURE: 1010 -3999.07 -71.7001 -29.3054 -63.9043 -4055.74 36.1517 -27.0848 35.0719 -2964.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010 2508.2585 3602.4619 5738.3206 6.1844 -89422.9065 2051.2964 0.0000 0.0000 0.0000 -75516.3848 0.0000 -75516.3848 -75516.3848 0.0000 -3694.2450 -3673.0309 369451.9076 -3694.2450 -3673.0309 LINE MINIMIZER BRACKET: DX 0.000576162 0.00115232 DU -3.0809 3.82611 DUDX -8238.76 -2478.35 9045.21 PRESSURE: 1011 -4020.27 -70.6494 -23.1042 -70.6494 -4079.08 38.2591 -23.1042 38.2591 -2981.1 GPRESSURE: 1011 -4008.74 -70.6703 -30.1282 -62.635 -4068.06 37.2875 -27.4665 34.4591 -2974.36 ENERGY: 1011 2498.9963 3611.5629 5738.6325 6.1171 -89428.0066 2052.1819 0.0000 0.0000 0.0000 -75520.5159 0.0000 -75520.5159 -75520.5159 0.0000 -3693.4860 -3683.7191 369451.9076 -3693.4860 -3683.7191 LINE MINIMIZER BRACKET: DX 0.000246251 0.000906073 DU -0.30503 4.13114 DUDX -2478.35 -16.3489 9045.21 PRESSURE: 1012 -4020.23 -70.7742 -23.3914 -70.7742 -4078.84 38.3207 -23.3914 38.3207 -2981.2 GPRESSURE: 1012 -4007.78 -70.7781 -30.0283 -62.7677 -4066.82 37.1712 -27.4087 34.5169 -2973.34 ENERGY: 1012 2499.6850 3610.5438 5738.5979 6.1220 -89427.4960 2052.0695 0.0000 0.0000 0.0000 -75520.4778 0.0000 -75520.4778 -75520.4778 0.0000 -3693.4216 -3682.6445 369451.9076 -3693.4216 -3682.6445 LINE MINIMIZER BRACKET: DX 0.000246251 9.06073e-05 DU -0.30503 0.0380522 DUDX -2478.35 -16.3489 889.779 PRESSURE: 1013 -4020.26 -70.6653 -23.134 -70.6653 -4079.05 38.2636 -23.134 38.2636 -2981.1 GPRESSURE: 1013 -4008.64 -70.6848 -30.1189 -62.6514 -4067.93 37.274 -27.4617 34.4635 -2974.24 ENERGY: 1013 2499.0628 3611.4599 5738.6290 6.1176 -89427.9477 2052.1704 0.0000 0.0000 0.0000 -75520.5079 0.0000 -75520.5079 -75520.5079 0.0000 -3693.4699 -3683.6036 369451.9076 -3693.4699 -3683.6036 LINE MINIMIZER BRACKET: DX 0.000246251 9.06073e-06 DU -0.30503 0.0079607 DUDX -2478.35 -16.3489 74.3222 PRESSURE: 1014 -4020.27 -70.6503 -23.1052 -70.6503 -4079.08 38.2562 -23.1052 38.2562 -2981.1 GPRESSURE: 1014 -4008.73 -70.671 -30.1256 -62.636 -4068.05 37.283 -27.4641 34.4561 -2974.34 ENERGY: 1014 2499.0029 3611.5526 5738.6322 6.1172 -89428.0006 2052.1807 0.0000 0.0000 0.0000 -75520.5150 0.0000 -75520.5150 -75520.5150 0.0000 -3693.4842 -3683.7074 369451.9076 -3693.4842 -3683.7074 LINE MINIMIZER BRACKET: DX 0.000246251 9.06073e-07 DU -0.30503 0.000893768 DUDX -2478.35 -16.3489 -7.26431 PRESSURE: 1015 -4020.27 -70.6494 -23.1042 -70.6494 -4079.08 38.2591 -23.1042 38.2591 -2981.1 GPRESSURE: 1015 -4008.74 -70.6703 -30.1282 -62.635 -4068.06 37.2875 -27.4665 34.4591 -2974.36 ENERGY: 1015 2498.9963 3611.5629 5738.6325 6.1171 -89428.0066 2052.1819 0.0000 0.0000 0.0000 -75520.5159 0.0000 -75520.5159 -75520.5159 0.0000 -3693.4860 -3683.7191 369451.9076 -3693.4860 -3683.7191 LINE MINIMIZER REDUCING GRADIENT FROM 16165.1 TO 16.1651 PRESSURE: 1016 -4029.28 -67.0976 -21.1872 -67.0976 -4087.99 33.8108 -21.1872 33.8108 -2983.61 GPRESSURE: 1016 -4006.9 -70.104 -25.0311 -62.391 -4064.98 33.5217 -23.1374 31.6895 -2968.42 ENERGY: 1016 2504.8884 3603.1031 5738.3812 6.1654 -89431.4219 2052.3251 0.0000 0.0000 0.0000 -75526.5588 0.0000 -75526.5588 -75526.5588 0.0000 -3700.2912 -3680.0992 369451.9076 -3700.2912 -3680.0992 PRESSURE: 1017 -4040.11 -63.5524 -19.2357 -63.5524 -4098.55 29.3254 -19.2357 29.3254 -2987.55 GPRESSURE: 1017 -4005.53 -69.5094 -19.9316 -62.1125 -4062.3 29.6988 -18.8005 28.8668 -2962.7 ENERGY: 1017 2513.9980 3595.5832 5738.1610 6.2397 -89435.0267 2052.6883 0.0000 0.0000 0.0000 -75528.3565 0.0000 -75528.3565 -75528.3565 0.0000 -3708.7367 -3676.8413 369451.9076 -3708.7367 -3676.8413 PRESSURE: 1018 -4066.64 -56.6046 -14.9307 -56.6046 -4123.65 20.1969 -14.9307 20.1969 -2999.68 GPRESSURE: 1018 -4003.6 -68.3242 -9.43683 -61.6021 -4057.19 21.8497 -9.80284 23.0081 -2951.83 ENERGY: 1018 2541.8801 3583.3707 5737.8143 6.4661 -89442.2764 2054.0774 0.0000 0.0000 0.0000 -75518.6677 0.0000 -75518.6677 -75518.6677 0.0000 -3729.9926 -3670.8719 369451.9076 -3729.9926 -3670.8719 LINE MINIMIZER BRACKET: DX 0.000513924 0.00102785 DU -1.79766 9.68873 DUDX -7648.73 875.167 17955.7 PRESSURE: 1019 -4038.95 -63.9321 -19.435 -63.9321 -4097.42 29.7752 -19.435 29.7752 -2987.09 GPRESSURE: 1019 -4005.64 -69.5956 -20.4445 -62.167 -4062.55 30.082 -19.2365 29.152 -2963.26 ENERGY: 1019 2512.9415 3596.2933 5738.1817 6.2311 -89434.6579 2052.6420 0.0000 0.0000 0.0000 -75528.3683 0.0000 -75528.3683 -75528.3683 0.0000 -3707.8182 -3677.1515 369451.9076 -3707.8182 -3677.1515 LINE MINIMIZER BRACKET: DX 0.0004625 5.14248e-05 DU -1.80948 0.0118118 DUDX -7648.73 21.7599 875.167 PRESSURE: 1020 -4037.93 -64.238 -19.6196 -64.238 -4096.47 30.1704 -19.6196 30.1704 -2986.69 GPRESSURE: 1020 -4005.77 -69.6371 -20.9101 -62.1794 -4062.83 30.4182 -19.635 29.3979 -2963.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020 2512.0189 3596.9400 5738.2005 6.2235 -89434.3501 2052.6023 0.0000 0.0000 0.0000 -75528.3649 0.0000 -75528.3649 -75528.3649 0.0000 -3707.0295 -3677.4571 369451.9076 -3707.0295 -3677.4571 LINE MINIMIZER BRACKET: DX 4.625e-05 5.14248e-05 DU -0.00337756 0.0118118 DUDX -745.662 21.7599 875.167 PRESSURE: 1021 -4038.83 -63.9673 -19.4555 -63.9673 -4097.31 29.8222 -19.4555 29.8222 -2987.04 GPRESSURE: 1021 -4005.66 -69.6008 -20.4976 -62.1683 -4062.59 30.1223 -19.2814 29.1821 -2963.32 ENERGY: 1021 2512.8343 3596.3672 5738.1838 6.2302 -89434.6249 2052.6374 0.0000 0.0000 0.0000 -75528.3721 0.0000 -75528.3721 -75528.3721 0.0000 -3707.7296 -3677.1890 369451.9076 -3707.7296 -3677.1890 LINE MINIMIZER BRACKET: DX 4.09413e-05 5.30865e-06 DU -0.00717064 0.00379308 DUDX -745.662 -66.318 21.7599 PRESSURE: 1022 -4038.85 -63.9637 -19.4535 -63.9637 -4097.32 29.8177 -19.4535 29.8177 -2987.05 GPRESSURE: 1022 -4005.66 -69.6002 -20.4923 -62.168 -4062.58 30.1185 -19.277 29.1793 -2963.31 ENERGY: 1022 2512.8450 3596.3598 5738.1836 6.2303 -89434.6285 2052.6378 0.0000 0.0000 0.0000 -75528.3720 0.0000 -75528.3720 -75528.3720 0.0000 -3707.7388 -3677.1856 369451.9076 -3707.7388 -3677.1856 LINE MINIMIZER BRACKET: DX 4.09413e-05 5.30865e-07 DU -0.00717064 2.62736e-05 DUDX -745.662 -66.318 -57.5092 PRESSURE: 1023 -4038.83 -63.9673 -19.4555 -63.9673 -4097.31 29.8222 -19.4555 29.8222 -2987.04 GPRESSURE: 1023 -4005.66 -69.6008 -20.4976 -62.1683 -4062.59 30.1223 -19.2814 29.1821 -2963.32 ENERGY: 1023 2512.8343 3596.3672 5738.1838 6.2302 -89434.6249 2052.6374 0.0000 0.0000 0.0000 -75528.3721 0.0000 -75528.3721 -75528.3721 0.0000 -3707.7296 -3677.1890 369451.9076 -3707.7296 -3677.1890 LINE MINIMIZER REDUCING GRADIENT FROM 15900.4 TO 15.9004 PRESSURE: 1024 -4036.24 -61.7829 -22.0518 -61.7829 -4100.55 32.8055 -22.0518 32.8055 -2980.15 GPRESSURE: 1024 -4004.05 -68.3563 -21.1512 -61.4314 -4065.04 34.2404 -20.6458 34.0473 -2954.36 ENERGY: 1024 2516.4473 3590.4596 5737.9396 6.2822 -89439.2180 2053.5367 0.0000 0.0000 0.0000 -75534.5526 0.0000 -75534.5526 -75534.5526 0.0000 -3705.6443 -3674.4856 369451.9076 -3705.6443 -3674.4856 PRESSURE: 1025 -4035.21 -59.6184 -24.6402 -59.6184 -4105.03 35.798 -24.6402 35.798 -2974.65 GPRESSURE: 1025 -4002.74 -67.1257 -21.8145 -60.6992 -4067.52 38.3392 -22.0123 38.8841 -2945.6 ENERGY: 1025 2522.7006 3585.5234 5737.7234 6.3442 -89443.8497 2054.6369 0.0000 0.0000 0.0000 -75536.9213 0.0000 -75536.9213 -75536.9213 0.0000 -3704.9619 -3671.9520 369451.9076 -3704.9619 -3671.9520 PRESSURE: 1026 -4037.89 -55.3648 -29.521 -55.3648 -4118.12 41.9371 -29.521 41.9371 -2967.81 GPRESSURE: 1026 -4001.02 -64.7063 -22.9097 -59.2683 -4072.94 46.5918 -24.4881 48.5801 -2928.61 ENERGY: 1026 2543.1246 3578.5718 5737.3754 6.4975 -89453.3642 2057.4444 0.0000 0.0000 0.0000 -75530.3504 0.0000 -75530.3504 -75530.3504 0.0000 -3707.9423 -3667.5209 369451.9076 -3707.9423 -3667.5209 LINE MINIMIZER BRACKET: DX 0.000507566 0.00101513 DU -2.36866 6.57085 DUDX -8429.88 -957.251 14002.8 PRESSURE: 1027 -4035.18 -59.2024 -25.1403 -59.2024 -4106.05 36.4195 -25.1403 36.4195 -2973.71 GPRESSURE: 1027 -4002.5 -66.8953 -21.9309 -60.5676 -4068 39.179 -22.2721 39.8696 -2943.87 ENERGY: 1027 2524.2680 3584.6528 5737.6835 6.3577 -89444.7695 2054.8812 0.0000 0.0000 0.0000 -75536.9263 0.0000 -75536.9263 -75536.9263 0.0000 -3704.9819 -3671.4534 369451.9076 -3704.9819 -3671.4534 LINE MINIMIZER BRACKET: DX 0.000101513 0.000913619 DU -0.00501407 6.57587 DUDX -957.251 537.673 14002.8 PRESSURE: 1028 -4035.18 -59.3857 -24.9023 -59.3857 -4105.58 36.1446 -24.9023 36.1446 -2974.14 GPRESSURE: 1028 -4002.6 -66.9936 -21.8693 -60.62 -4067.78 38.8043 -22.1441 39.4278 -2944.67 ENERGY: 1028 2523.5371 3585.0466 5737.7016 6.3515 -89444.3497 2054.7683 0.0000 0.0000 0.0000 -75536.9445 0.0000 -75536.9445 -75536.9445 0.0000 -3704.9674 -3671.6818 369451.9076 -3704.9674 -3671.6818 LINE MINIMIZER BRACKET: DX 5.5027e-05 4.64861e-05 DU -0.0232344 0.0182204 DUDX -957.251 -147.011 537.673 PRESSURE: 1029 -4035.18 -59.3693 -24.9384 -59.3693 -4105.64 36.1799 -24.9384 36.1799 -2974.09 GPRESSURE: 1029 -4002.59 -66.9893 -21.8815 -60.6217 -4067.81 38.8532 -22.1653 39.4859 -2944.56 ENERGY: 1029 2523.6355 3584.9924 5737.6992 6.3523 -89444.4076 2054.7836 0.0000 0.0000 0.0000 -75536.9446 0.0000 -75536.9446 -75536.9446 0.0000 -3704.9695 -3671.6514 369451.9076 -3704.9695 -3671.6514 LINE MINIMIZER BRACKET: DX 6.33991e-06 4.01462e-05 DU -0.000113986 0.0183344 DUDX -147.011 -53.5972 537.673 PRESSURE: 1030 -4035.18 -59.3532 -24.9602 -59.3532 -4105.67 36.2011 -24.9602 36.2011 -2974.05 GPRESSURE: 1030 -4002.58 -66.9805 -21.8882 -60.6164 -4067.82 38.8826 -22.1778 39.5219 -2944.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030 2523.6980 3584.9582 5737.6976 6.3528 -89444.4404 2054.7933 0.0000 0.0000 0.0000 -75536.9405 0.0000 -75536.9405 -75536.9405 0.0000 -3704.9668 -3671.6282 369451.9076 -3704.9668 -3671.6282 LINE MINIMIZER BRACKET: DX 6.33991e-06 4.01462e-06 DU -0.000113986 0.00412793 DUDX -147.011 -53.5972 5.50751 LINE MINIMIZER REDUCING GRADIENT FROM 16377.9 TO 16.3779 PRESSURE: 1031 -4010.98 -61.3331 -29.5285 -61.3331 -4082.02 33.6832 -29.5285 33.6832 -2960.85 GPRESSURE: 1031 -3995.35 -66.1308 -25.7923 -60.8428 -4060.67 36.2252 -25.4832 36.8106 -2939.65 ENERGY: 1031 2518.8435 3582.3414 5737.4281 6.3426 -89442.4553 2054.2045 0.0000 0.0000 0.0000 -75543.2952 0.0000 -75543.2952 -75543.2952 0.0000 -3684.6174 -3665.2255 369451.9076 -3684.6174 -3665.2255 PRESSURE: 1032 -3988.23 -63.3524 -34.041 -63.3524 -4059.82 31.1168 -34.041 31.1168 -2949.04 GPRESSURE: 1032 -3988.29 -65.3016 -29.6603 -61.0885 -4053.71 33.4935 -28.7294 34.0154 -2935.01 ENERGY: 1032 2516.0381 3580.6814 5737.1873 6.3334 -89440.5847 2053.8102 0.0000 0.0000 0.0000 -75546.5343 0.0000 -75546.5343 -75546.5343 0.0000 -3665.6957 -3659.0015 369451.9076 -3665.6957 -3659.0015 PRESSURE: 1033 -3946.8 -67.5617 -43.1368 -67.5617 -4019.25 26.0807 -43.1368 26.0807 -2929.51 GPRESSURE: 1033 -3974.44 -63.7707 -37.5067 -61.6851 -4039.82 28.037 -35.3142 28.4221 -2926.19 ENERGY: 1033 2516.5615 3580.2377 5736.7916 6.3182 -89436.9202 2053.6093 0.0000 0.0000 0.0000 -75543.4018 0.0000 -75543.4018 -75543.4018 0.0000 -3631.8518 -3646.8154 369451.9076 -3631.8518 -3646.8154 LINE MINIMIZER BRACKET: DX 0.000484285 0.00096857 DU -3.23915 3.13245 DUDX -9838.73 -3302.61 9768.24 PRESSURE: 1034 -3977.25 -64.3987 -36.3713 -64.3987 -4049.12 29.8511 -36.3713 29.8511 -2943.68 GPRESSURE: 1034 -3984.75 -64.9073 -31.6677 -61.2289 -4050.23 32.1333 -30.4237 32.6214 -2932.81 ENERGY: 1034 2515.3987 3580.2071 5737.0765 6.3291 -89439.6874 2053.6852 0.0000 0.0000 0.0000 -75546.9907 0.0000 -75546.9907 -75546.9907 0.0000 -3656.6825 -3655.9310 369451.9076 -3656.6825 -3655.9310 LINE MINIMIZER BRACKET: DX 0.00024468 0.00072389 DU -0.456408 3.58886 DUDX -3302.61 -1.28325 9768.24 LINE MINIMIZER REDUCING GRADIENT FROM 16843.3 TO 16.8433 PRESSURE: 1035 -3973.01 -64.4537 -34.0281 -64.4537 -4044.15 31.8893 -34.0281 31.8893 -2937.21 GPRESSURE: 1035 -3986.58 -63.8781 -29.2022 -62.2226 -4051.95 33.6235 -27.3171 33.3905 -2933.07 ENERGY: 1035 2510.7615 3581.9029 5736.8257 6.2614 -89443.0234 2053.8282 0.0000 0.0000 0.0000 -75553.4437 0.0000 -75553.4437 -75553.4437 0.0000 -3651.4583 -3657.2014 369451.9076 -3651.4583 -3657.2014 PRESSURE: 1036 -3970.12 -64.5242 -31.6933 -64.5242 -4040.54 33.8655 -31.6933 33.8655 -2932.07 GPRESSURE: 1036 -3988.51 -62.8312 -26.7557 -63.2035 -4053.81 35.0311 -24.2291 34.0729 -2933.44 ENERGY: 1036 2507.9339 3584.3418 5736.6047 6.2082 -89446.4601 2054.1566 0.0000 0.0000 0.0000 -75557.2149 0.0000 -75557.2149 -75557.2149 0.0000 -3647.5740 -3658.5890 369451.9076 -3647.5740 -3658.5890 PRESSURE: 1037 -3968.5 -64.9621 -26.9366 -64.9621 -4037.26 38.0794 -26.9366 38.0794 -2925.67 GPRESSURE: 1037 -3992.84 -60.9557 -21.8217 -65.3842 -4057.83 38.0226 -18.005 35.6238 -2934.43 ENERGY: 1037 2507.7095 3591.4499 5736.2524 6.1453 -89453.6272 2055.3759 0.0000 0.0000 0.0000 -75556.6942 0.0000 -75556.6942 -75556.6942 0.0000 -3643.8106 -3661.7035 369451.9076 -3643.8106 -3661.7035 LINE MINIMIZER BRACKET: DX 0.00046602 0.000932041 DU -3.77126 0.520726 DUDX -11030.2 -5214.18 6437.8 PRESSURE: 1038 -3968.64 -64.6821 -29.5671 -64.6821 -4038.45 35.766 -29.5671 35.766 -2928.49 GPRESSURE: 1038 -3990.33 -61.9593 -24.5453 -64.1648 -4055.62 36.3979 -21.4333 34.7846 -2933.81 ENERGY: 1038 2506.9355 3587.1836 5736.4308 6.1726 -89449.6306 2054.6138 0.0000 0.0000 0.0000 -75558.2943 0.0000 -75558.2943 -75558.2943 0.0000 -3645.1947 -3659.9198 369451.9076 -3645.1947 -3659.9198 LINE MINIMIZER BRACKET: DX 0.000420919 0.000511122 DU -1.07936 1.60008 DUDX -5214.18 43.8349 6437.8 PRESSURE: 1039 -3968.74 -64.6685 -29.7883 -64.6685 -4038.62 35.5787 -29.7883 35.5787 -2928.79 GPRESSURE: 1039 -3990.14 -62.0502 -24.7744 -64.0724 -4055.45 36.266 -21.7213 34.7171 -2933.76 ENERGY: 1039 2506.9689 3586.8721 5736.4471 6.1756 -89449.3101 2054.5612 0.0000 0.0000 0.0000 -75558.2852 0.0000 -75558.2852 -75558.2852 0.0000 -3645.3838 -3659.7827 369451.9076 -3645.3838 -3659.7827 LINE MINIMIZER BRACKET: DX 4.20919e-05 0.000511122 DU -0.009112 1.60008 DUDX -482.176 43.8349 6437.8 PRESSURE: 1040 -3968.65 -64.6729 -29.5867 -64.6729 -4038.46 35.7504 -29.5867 35.7504 -2928.52 GPRESSURE: 1040 -3990.31 -61.9609 -24.5658 -64.1478 -4055.59 36.388 -21.4598 34.781 -2933.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040 2506.9382 3587.1521 5736.4325 6.1729 -89449.5955 2054.6084 0.0000 0.0000 0.0000 -75558.2914 0.0000 -75558.2914 -75558.2914 0.0000 -3645.2100 -3659.9027 369451.9076 -3645.2100 -3659.9027 LINE MINIMIZER BRACKET: DX 4.20919e-06 0.000511122 DU -0.00293156 1.60008 DUDX -8.76355 43.8349 6437.8 LINE MINIMIZER REDUCING GRADIENT FROM 18531.3 TO 18.5313 PRESSURE: 1041 -3986.84 -61.3833 -32.6677 -61.3833 -4058.27 34.5574 -32.6677 34.5574 -2935.8 GPRESSURE: 1041 -3994.04 -58.9932 -28.6071 -61.0252 -4061.17 35.8791 -25.3188 34.7387 -2932.9 ENERGY: 1041 2507.2257 3593.5373 5736.1560 6.1431 -89462.8009 2054.9275 0.0000 0.0000 0.0000 -75564.8112 0.0000 -75564.8112 -75564.8112 0.0000 -3660.3062 -3662.7050 369451.9076 -3660.3062 -3662.7050 PRESSURE: 1042 -4006.4 -58.1311 -35.7227 -58.1311 -4079.37 33.439 -35.7227 33.439 -2944.4 GPRESSURE: 1042 -3997.82 -56.0671 -32.6389 -57.9476 -4066.78 35.4006 -29.1656 34.7343 -2932.07 ENERGY: 1042 2509.7196 3600.7535 5735.9098 6.1312 -89475.9770 2055.4441 0.0000 0.0000 0.0000 -75568.0187 0.0000 -75568.0187 -75568.0187 0.0000 -3676.7252 -3665.5555 369451.9076 -3676.7252 -3665.5555 PRESSURE: 1043 -4050.29 -51.6395 -41.5373 -51.6395 -4125.81 31.3234 -41.5373 31.3234 -2965.91 GPRESSURE: 1043 -4006.2 -50.2398 -40.4643 -51.8294 -4078.49 34.432 -36.5943 34.7315 -2930.92 ENERGY: 1043 2521.3445 3617.6819 5735.5076 6.1614 -89502.7003 2057.0790 0.0000 0.0000 0.0000 -75564.9259 0.0000 -75564.9259 -75564.9259 0.0000 -3714.0058 -3671.8705 369451.9076 -3714.0058 -3671.8705 LINE MINIMIZER BRACKET: DX 0.000434871 0.000869742 DU -3.2075 3.09286 DUDX -11184.2 -3822.03 10959.9 PRESSURE: 1044 -4017.12 -56.4284 -37.2449 -56.4284 -4090.89 32.8798 -37.2449 32.8798 -2949.47 GPRESSURE: 1044 -3999.85 -54.539 -34.6766 -56.3407 -4069.78 35.1566 -31.1024 34.7397 -2931.75 ENERGY: 1044 2511.8804 3604.8187 5735.7941 6.1321 -89482.8666 2055.7901 0.0000 0.0000 0.0000 -75568.4512 0.0000 -75568.4512 -75568.4512 0.0000 -3685.8294 -3667.1292 369451.9076 -3685.8294 -3667.1292 LINE MINIMIZER BRACKET: DX 0.000225274 0.000644468 DU -0.432501 3.52536 DUDX -3822.03 -1.24448 10959.9 LINE MINIMIZER REDUCING GRADIENT FROM 18019.5 TO 18.0195 PRESSURE: 1045 -4029.29 -58.1223 -33.8889 -58.1223 -4105.33 30.2527 -33.8889 30.2527 -2959.42 GPRESSURE: 1045 -4006.44 -56.7665 -32.3853 -56.958 -4079.6 32.9455 -29.4604 33.6044 -2939.7 ENERGY: 1045 2510.5632 3610.8841 5735.5553 6.1393 -89493.5984 2055.9354 0.0000 0.0000 0.0000 -75574.5211 0.0000 -75574.5211 -75574.5211 0.0000 -3698.0097 -3675.2473 369451.9076 -3698.0097 -3675.2473 PRESSURE: 1046 -4043.09 -59.8253 -30.5131 -59.8253 -4121.11 27.6308 -30.5131 27.6308 -2970.71 GPRESSURE: 1046 -4013.41 -59.0068 -30.071 -57.5898 -4089.53 30.7167 -27.7888 32.4561 -2947.79 ENERGY: 1046 2511.7112 3617.8653 5735.3398 6.1494 -89504.4222 2056.2721 0.0000 0.0000 0.0000 -75577.0844 0.0000 -75577.0844 -75577.0844 0.0000 -3711.6389 -3683.5790 369451.9076 -3711.6389 -3683.5790 PRESSURE: 1047 -4074.98 -63.2357 -23.6385 -63.2357 -4157.02 22.2944 -23.6385 22.2944 -2997.48 GPRESSURE: 1047 -4027.87 -63.4988 -25.3132 -58.8479 -4110.03 26.0929 -24.2749 29.9931 -2964.5 ENERGY: 1047 2521.4153 3634.5761 5734.9783 6.1785 -89526.2741 2057.5317 0.0000 0.0000 0.0000 -75571.5942 0.0000 -75571.5942 -75571.5942 0.0000 -3743.1617 -3700.7993 369451.9076 -3743.1617 -3700.7993 LINE MINIMIZER BRACKET: DX 0.000432893 0.000865785 DU -2.56334 5.49022 DUDX -9905.94 -1779.03 14525.5 PRESSURE: 1048 -4046.31 -60.1905 -29.7333 -60.1905 -4124.83 27.0724 -29.7333 27.0724 -2973.37 GPRESSURE: 1048 -4014.96 -59.4897 -29.5249 -57.7173 -4091.8 30.2427 -27.3801 32.2185 -2949.59 ENERGY: 1048 2512.2921 3619.5171 5735.2957 6.1520 -89506.8211 2056.3717 0.0000 0.0000 0.0000 -75577.1924 0.0000 -75577.1924 -75577.1924 0.0000 -3714.8343 -3685.4483 369451.9076 -3714.8343 -3685.4483 LINE MINIMIZER BRACKET: DX 9.48393e-05 0.000770946 DU -0.108024 5.59825 DUDX -1779.03 3.44209 14525.5 LINE MINIMIZER REDUCING GRADIENT FROM 15069.2 TO 15.0692 PRESSURE: 1049 -4030.28 -61.1924 -31.6615 -61.1924 -4109.29 27.9609 -31.6615 27.9609 -2956.63 GPRESSURE: 1049 -4016.27 -60.6115 -31.437 -58.7054 -4094.71 30.1165 -30.6932 32.0774 -2950.62 ENERGY: 1049 2505.5262 3621.0127 5735.0611 6.1469 -89507.0386 2056.2306 0.0000 0.0000 0.0000 -75583.0611 0.0000 -75583.0611 -75583.0611 0.0000 -3698.7322 -3687.2012 369451.9076 -3698.7322 -3687.2012 PRESSURE: 1050 -4015.35 -62.2885 -33.5754 -62.2885 -4094.77 28.7999 -33.5754 28.7999 -2940.87 GPRESSURE: 1050 -4017.66 -61.7953 -33.3778 -59.7562 -4097.65 29.9182 -34.0235 31.8687 -2951.61 TIMING: 1050 CPU: 145.763, 0.134959/step Wall: 145.763, 0.134959/step, 0.110592 hours remaining, 2584.105469 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: 1050 2500.3412 3623.0507 5734.8456 6.1474 -89507.2609 2056.2305 0.0000 0.0000 0.0000 -75586.6454 0.0000 -75586.6454 -75586.6454 0.0000 -3683.6632 -3688.9749 369451.9076 -3683.6632 -3688.9749 PRESSURE: 1051 -3988.75 -64.5933 -37.1582 -64.5933 -4068.91 30.7073 -37.1582 30.7073 -2912.69 GPRESSURE: 1051 -4020.59 -64.1749 -37.1262 -61.8794 -4103.72 29.6793 -40.5446 31.6298 -2953.87 ENERGY: 1051 2494.7115 3628.7538 5734.4723 6.1656 -89507.8782 2056.6640 0.0000 0.0000 0.0000 -75587.1109 0.0000 -75587.1109 -75587.1109 0.0000 -3656.7819 -3692.7251 369451.9076 -3656.7819 -3692.7251 PRESSURE: 1052 -3949.57 -69.909 -43.5001 -69.909 -4029.79 34.7804 -43.5001 34.7804 -2869.68 GPRESSURE: 1052 -4028.14 -69.2298 -44.3008 -66.3679 -4116.56 29.1356 -53.1712 31.1679 -2959.36 ENERGY: 1052 2502.4388 3646.6716 5733.9556 6.2716 -89510.1559 2059.3572 0.0000 0.0000 0.0000 -75561.4612 0.0000 -75561.4612 -75561.4612 0.0000 -3616.3463 -3701.3529 369451.9076 -3616.3463 -3701.3529 LINE MINIMIZER BRACKET: DX 0.000921266 0.00184253 DU -0.465519 25.6498 DUDX -5438.96 4213.3 23661.4 PRESSURE: 1053 -4000.06 -63.5039 -35.6155 -63.5039 -4079.9 29.8209 -35.6155 29.8209 -2924.7 GPRESSURE: 1053 -4019.22 -63.0686 -35.4899 -60.8893 -4100.94 29.7638 -37.6728 31.7108 -2952.79 ENERGY: 1053 2496.4439 3625.9396 5734.6295 6.1547 -89507.5457 2056.3980 0.0000 0.0000 0.0000 -75587.9801 0.0000 -75587.9801 -75587.9801 0.0000 -3668.2178 -3690.9868 369451.9076 -3668.2178 -3690.9868 LINE MINIMIZER BRACKET: DX 0.000509961 0.000411305 DU -1.33466 0.869139 DUDX -5438.96 -99.821 4213.3 PRESSURE: 1054 -3998.89 -63.5943 -35.7785 -63.5943 -4078.71 29.8971 -35.7785 29.8971 -2923.45 GPRESSURE: 1054 -4019.36 -63.1625 -35.6608 -60.9715 -4101.17 29.7449 -37.9659 31.6909 -2952.89 ENERGY: 1054 2496.2139 3626.2015 5734.6131 6.1556 -89507.5585 2056.4193 0.0000 0.0000 0.0000 -75587.9551 0.0000 -75587.9551 -75587.9551 0.0000 -3667.0161 -3691.1393 369451.9076 -3667.0161 -3691.1393 LINE MINIMIZER BRACKET: DX 0.000509961 4.11305e-05 DU -1.33466 0.0249721 DUDX -5438.96 -99.821 331.213 PRESSURE: 1055 -3999.94 -63.5135 -35.6329 -63.5135 -4079.78 29.8334 -35.6329 29.8334 -2924.57 GPRESSURE: 1055 -4019.24 -63.0785 -35.5081 -60.8981 -4100.97 29.7668 -37.7027 31.7143 -2952.8 ENERGY: 1055 2496.4203 3625.9656 5734.6278 6.1548 -89507.5491 2056.4001 0.0000 0.0000 0.0000 -75587.9805 0.0000 -75587.9805 -75587.9805 0.0000 -3668.0994 -3691.0042 369451.9076 -3668.0994 -3691.0042 LINE MINIMIZER BRACKET: DX 4.11305e-06 3.70174e-05 DU -0.000449577 0.0254216 DUDX -99.821 -56.7386 331.213 PRESSURE: 1056 -3999.85 -63.5207 -35.6476 -63.5207 -4079.67 29.8396 -35.6476 29.8396 -2924.47 GPRESSURE: 1056 -4019.26 -63.0858 -35.5238 -60.9046 -4100.99 29.7643 -37.7292 31.7117 -2952.82 ENERGY: 1056 2496.3992 3625.9890 5734.6264 6.1548 -89507.5552 2056.4020 0.0000 0.0000 0.0000 -75587.9839 0.0000 -75587.9839 -75587.9839 0.0000 -3667.9963 -3691.0232 369451.9076 -3667.9963 -3691.0232 LINE MINIMIZER BRACKET: DX 3.70174e-06 3.33157e-05 DU -0.00334373 0.0287654 DUDX -56.7386 -17.9531 331.213 PRESSURE: 1057 -3999.75 -63.5282 -35.6649 -63.5282 -4079.59 29.8481 -35.6649 29.8481 -2924.38 GPRESSURE: 1057 -4019.27 -63.0937 -35.5415 -60.9118 -4101.02 29.7652 -37.7571 31.7123 -2952.84 ENERGY: 1057 2496.3803 3626.0101 5734.6250 6.1549 -89507.5626 2056.4037 0.0000 0.0000 0.0000 -75587.9886 0.0000 -75587.9886 -75587.9886 0.0000 -3667.9054 -3691.0422 369451.9076 -3667.9054 -3691.0422 LINE MINIMIZER BRACKET: DX 3.33157e-06 2.99841e-05 DU -0.00470165 0.033467 DUDX -17.9531 16.9367 331.213 PRESSURE: 1058 -3999.76 -63.5274 -35.6636 -63.5274 -4079.59 29.8474 -35.6636 29.8474 -2924.39 GPRESSURE: 1058 -4019.27 -63.0929 -35.5401 -60.911 -4101.01 29.7653 -37.7547 31.7124 -2952.84 ENERGY: 1058 2496.3822 3626.0080 5734.6252 6.1549 -89507.5623 2056.4035 0.0000 0.0000 0.0000 -75587.9886 0.0000 -75587.9886 -75587.9886 0.0000 -3667.9150 -3691.0408 369451.9076 -3667.9150 -3691.0408 LINE MINIMIZER BRACKET: DX 2.99841e-06 3.33157e-07 DU -0.00471755 1.5901e-05 DUDX -17.9531 13.4453 16.9367 LINE MINIMIZER REDUCING GRADIENT FROM 19162 TO 19.162 PRESSURE: 1059 -3997.09 -57.5846 -27.9908 -57.5846 -4078.72 27.3006 -27.9908 27.3006 -2910.05 GPRESSURE: 1059 -4024.71 -58.2939 -27.7526 -55.3644 -4106.68 28.7238 -30.3025 29.7038 -2944.34 ENERGY: 1059 2491.3280 3627.1942 5734.2534 6.2265 -89514.9864 2058.0319 0.0000 0.0000 0.0000 -75597.9524 0.0000 -75597.9524 -75597.9524 0.0000 -3661.9535 -3691.9127 369451.9076 -3661.9535 -3691.9127 PRESSURE: 1060 -4000.12 -51.7813 -20.2641 -51.7813 -4083.12 24.8544 -20.2641 24.8544 -2901.01 GPRESSURE: 1060 -4030.86 -53.531 -19.9889 -49.8643 -4112.71 27.7122 -22.8301 27.7533 -2936.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060 2493.5834 3631.0024 5733.9855 6.3585 -89522.7795 2060.3955 0.0000 0.0000 0.0000 -75597.4542 0.0000 -75597.4542 -75597.4542 0.0000 -3661.4170 -3693.2559 369451.9076 -3661.4170 -3693.2559 LINE MINIMIZER BRACKET: DX 0.000794663 0.000794663 DU -9.96378 0.498201 DUDX -19162 -6000.64 7263.06 PRESSURE: 1061 -3997.79 -54.9221 -24.4877 -54.9221 -4080.03 26.1838 -24.4877 26.1838 -2905.34 GPRESSURE: 1061 -4027.44 -56.1171 -24.223 -52.851 -4109.33 28.2662 -26.9112 28.8178 -2940.65 ENERGY: 1061 2491.4408 3628.5937 5734.1193 6.2788 -89518.4801 2059.0083 0.0000 0.0000 0.0000 -75599.0393 0.0000 -75599.0393 -75599.0393 0.0000 -3661.0525 -3692.4749 369451.9076 -3661.0525 -3692.4749 LINE MINIMIZER BRACKET: DX 0.000359746 0.000434917 DU -1.08695 1.58516 DUDX -6000.64 -10.8758 7263.06 LINE MINIMIZER REDUCING GRADIENT FROM 17953.2 TO 17.9532 PRESSURE: 1062 -3997.12 -55.8154 -29.0101 -55.8154 -4082.17 23.5326 -29.0101 23.5326 -2907.31 GPRESSURE: 1062 -4011.96 -58.5949 -28.3528 -54.464 -4096.91 27.5835 -30.2137 28.3604 -2927.95 ENERGY: 1062 2495.1984 3626.6538 5733.9945 6.3159 -89526.4145 2059.3317 0.0000 0.0000 0.0000 -75604.9203 0.0000 -75604.9203 -75604.9203 0.0000 -3662.2006 -3678.9397 369451.9076 -3662.2006 -3678.9397 PRESSURE: 1063 -3998.03 -56.8214 -33.3909 -56.8214 -4085.51 20.9344 -33.3909 20.9344 -2910.47 GPRESSURE: 1063 -3996.84 -61.1334 -32.3585 -56.1486 -4084.51 26.9443 -33.3848 27.9676 -2915.31 ENERGY: 1063 2501.0258 3625.3969 5733.8921 6.3588 -89534.4323 2059.8274 0.0000 0.0000 0.0000 -75607.9313 0.0000 -75607.9313 -75607.9313 0.0000 -3664.6693 -3665.5540 369451.9076 -3664.6693 -3665.5540 PRESSURE: 1064 -4003.91 -59.1162 -42.0164 -59.1162 -4095.98 15.7337 -42.0164 15.7337 -2920.73 GPRESSURE: 1064 -3967.1 -66.3525 -40.2955 -59.6593 -4059.94 25.6362 -39.6121 27.1658 -2890.56 ENERGY: 1064 2518.8873 3624.9394 5733.7545 6.4619 -89550.7085 2061.3576 0.0000 0.0000 0.0000 -75605.3078 0.0000 -75605.3078 -75605.3078 0.0000 -3673.5423 -3639.1987 369451.9076 -3673.5423 -3639.1987 LINE MINIMIZER BRACKET: DX 0.000406786 0.000813573 DU -3.011 2.62355 DUDX -10892.1 -3817.77 10386.2 PRESSURE: 1065 -3999.04 -57.4319 -35.8155 -57.4319 -4087.87 19.5444 -35.8155 19.5444 -2912.78 GPRESSURE: 1065 -3988.67 -62.5554 -34.5881 -57.1066 -4077.85 26.6135 -35.153 27.7684 -2908.57 ENERGY: 1065 2505.0497 3625.0017 5733.8459 6.3845 -89538.8182 2060.1700 0.0000 0.0000 0.0000 -75608.3665 0.0000 -75608.3665 -75608.3665 0.0000 -3666.5630 -3658.3641 369451.9076 -3666.5630 -3658.3641 LINE MINIMIZER BRACKET: DX 0.000220521 0.000593052 DU -0.435118 3.05867 DUDX -3817.77 23.9029 10386.2 PRESSURE: 1066 -3998.89 -57.3695 -35.5799 -57.3695 -4087.63 19.6905 -35.5799 19.6905 -2912.52 GPRESSURE: 1066 -3989.46 -62.413 -34.3714 -57.0103 -4078.52 26.6542 -34.983 27.7955 -2909.23 ENERGY: 1066 2504.6199 3625.0322 5733.8502 6.3818 -89538.3686 2060.1333 0.0000 0.0000 0.0000 -75608.3511 0.0000 -75608.3511 -75608.3511 0.0000 -3666.3458 -3659.0710 369451.9076 -3666.3458 -3659.0710 LINE MINIMIZER BRACKET: DX 2.20521e-05 0.000593052 DU -0.0153771 3.05867 DUDX -360.543 23.9029 10386.2 PRESSURE: 1067 -3999.03 -57.4264 -35.792 -57.4264 -4087.85 19.5584 -35.792 19.5584 -2912.75 GPRESSURE: 1067 -3988.75 -62.5419 -34.5666 -57.0977 -4077.91 26.6169 -35.136 27.7705 -2908.64 ENERGY: 1067 2505.0064 3625.0047 5733.8464 6.3842 -89538.7739 2060.1663 0.0000 0.0000 0.0000 -75608.3660 0.0000 -75608.3660 -75608.3660 0.0000 -3666.5418 -3658.4355 369451.9076 -3666.5418 -3658.4355 LINE MINIMIZER BRACKET: DX 2.20521e-06 0.000593052 DU -0.000468822 3.05867 DUDX -14.5445 23.9029 10386.2 LINE MINIMIZER REDUCING GRADIENT FROM 18362.7 TO 18.3627 PRESSURE: 1068 -4007.59 -56.8913 -35.1434 -56.8913 -4088.67 19.3648 -35.1434 19.3648 -2920.49 GPRESSURE: 1068 -3993.88 -62.4743 -34.0309 -56.8861 -4075.04 26.4157 -33.6287 27.4772 -2911.11 ENERGY: 1068 2508.0814 3619.8815 5733.6883 6.3878 -89542.9043 2060.6702 0.0000 0.0000 0.0000 -75614.1952 0.0000 -75614.1952 -75614.1952 0.0000 -3672.2499 -3660.0112 369451.9076 -3672.2499 -3660.0112 PRESSURE: 1069 -4017.57 -56.4199 -34.4111 -56.4199 -4090.93 19.1528 -34.4111 19.1528 -2929.47 GPRESSURE: 1069 -3999.28 -62.4329 -33.4136 -56.7035 -4072.38 26.1901 -32.0456 27.1647 -2913.73 ENERGY: 1069 2513.1397 3615.4325 5733.5481 6.3924 -89547.1824 2061.3485 0.0000 0.0000 0.0000 -75617.3213 0.0000 -75617.3213 -75617.3213 0.0000 -3679.3241 -3661.7978 369451.9076 -3679.3241 -3661.7978 PRESSURE: 1070 -4041.48 -55.6898 -32.6757 -55.6898 -4099.44 18.8231 -32.6757 18.8231 -2951.06 GPRESSURE: 1070 -4010.65 -62.429 -31.9236 -56.4372 -4067.38 25.8319 -28.6168 26.631 -2919.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070 2529.2048 3608.5609 5733.3213 6.4050 -89555.9695 2063.2534 0.0000 0.0000 0.0000 -75615.2242 0.0000 -75615.2242 -75615.2242 0.0000 -3697.3276 -3665.7422 369451.9076 -3697.3276 -3665.7422 LINE MINIMIZER BRACKET: DX 0.000393756 0.000787512 DU -3.12611 2.0971 DUDX -11327.8 -4277.61 9883.43 PRESSURE: 1071 -4024.38 -56.1792 -33.9071 -56.1792 -4093.02 19.0517 -33.9071 19.0517 -2935.64 GPRESSURE: 1071 -4002.71 -62.4316 -32.9818 -56.6203 -4070.83 26.0794 -31.0185 26.9995 -2915.41 ENERGY: 1071 2517.2448 3613.0267 5733.4706 6.3958 -89549.8791 2061.8560 0.0000 0.0000 0.0000 -75617.8852 0.0000 -75617.8852 -75617.8852 0.0000 -3684.3480 -3662.9840 369451.9076 -3684.3480 -3662.9840 LINE MINIMIZER BRACKET: DX 0.00024268 0.000544832 DU -0.563926 2.66103 DUDX -4277.61 76.9388 9883.43 PRESSURE: 1072 -4023.66 -56.1749 -33.9578 -56.1749 -4092.76 19.0642 -33.9578 19.0642 -2935.01 GPRESSURE: 1072 -4002.34 -62.4036 -33.0249 -56.6006 -4070.96 26.0925 -31.1217 27.0177 -2915.24 ENERGY: 1072 2516.8004 3613.2557 5733.4780 6.3955 -89549.5939 2061.8022 0.0000 0.0000 0.0000 -75617.8621 0.0000 -75617.8621 -75617.8621 0.0000 -3683.8088 -3662.8482 369451.9076 -3683.8088 -3662.8482 LINE MINIMIZER BRACKET: DX 2.4268e-05 0.000544832 DU -0.023068 2.66103 DUDX -358.893 76.9388 9883.43 PRESSURE: 1073 -4024.31 -56.1824 -33.9118 -56.1824 -4092.98 19.0499 -33.9118 19.0499 -2935.57 GPRESSURE: 1073 -4002.67 -62.4322 -32.9852 -56.6222 -4070.83 26.0774 -31.0287 26.9983 -2915.39 ENERGY: 1073 2517.2000 3613.0494 5733.4713 6.3958 -89549.8451 2061.8506 0.0000 0.0000 0.0000 -75617.8779 0.0000 -75617.8779 -75617.8779 0.0000 -3684.2881 -3662.9644 369451.9076 -3684.2881 -3662.9644 LINE MINIMIZER BRACKET: DX 2.4268e-06 0.000544832 DU -0.00732226 2.66103 DUDX 33.3592 76.9388 9883.43 PRESSURE: 1074 -4024.38 -56.1792 -33.9071 -56.1792 -4093.02 19.0517 -33.9071 19.0517 -2935.64 GPRESSURE: 1074 -4002.71 -62.4316 -32.9818 -56.6203 -4070.83 26.0794 -31.0185 26.9995 -2915.41 ENERGY: 1074 2517.2448 3613.0267 5733.4706 6.3958 -89549.8791 2061.8560 0.0000 0.0000 0.0000 -75617.8852 0.0000 -75617.8852 -75617.8852 0.0000 -3684.3480 -3662.9840 369451.9076 -3684.3480 -3662.9840 LINE MINIMIZER REDUCING GRADIENT FROM 18237.2 TO 18.2372 PRESSURE: 1075 -4008.3 -58.2961 -31.7115 -58.2961 -4082.02 21.3998 -31.7115 21.3998 -2921.02 GPRESSURE: 1075 -4002.24 -63.6832 -31.9284 -57.8408 -4073.44 25.9827 -29.1492 26.5076 -2911.11 ENERGY: 1075 2514.9661 3604.0633 5733.2602 6.3532 -89544.8273 2062.3910 0.0000 0.0000 0.0000 -75623.7936 0.0000 -75623.7936 -75623.7936 0.0000 -3670.4489 -3662.2635 369451.9076 -3670.4489 -3662.2635 PRESSURE: 1076 -3993.52 -60.5127 -29.4536 -60.5127 -4072.24 23.7489 -29.4536 23.7489 -2907.58 GPRESSURE: 1076 -4001.93 -65.0233 -30.8517 -59.1451 -4076.05 25.8709 -27.2515 26.0034 -2906.88 ENERGY: 1076 2514.3214 3595.7356 5733.0718 6.3173 -89539.8465 2063.0996 0.0000 0.0000 0.0000 -75627.3008 0.0000 -75627.3008 -75627.3008 0.0000 -3657.7775 -3661.6231 369451.9076 -3657.7775 -3661.6231 PRESSURE: 1077 -3967.75 -64.9759 -24.7453 -64.9759 -4056.46 28.4433 -24.7453 28.4433 -2884.14 GPRESSURE: 1077 -4001.67 -67.6453 -28.6038 -61.7221 -4081.44 25.6158 -23.3683 24.9791 -2898.58 ENERGY: 1077 2517.9410 3580.9854 5732.7613 6.2653 -89530.1158 2065.0634 0.0000 0.0000 0.0000 -75627.0995 0.0000 -75627.0995 -75627.0995 0.0000 -3636.1168 -3660.5663 369451.9076 -3636.1168 -3660.5663 LINE MINIMIZER BRACKET: DX 0.000387388 0.000774775 DU -3.50722 0.201324 DUDX -12066.5 -5879.1 6564.1 PRESSURE: 1078 -3980.55 -62.5771 -27.252 -62.5771 -4064.02 26.0109 -27.252 26.0109 -2895.73 GPRESSURE: 1078 -4001.75 -66.2171 -29.8117 -60.3148 -4078.57 25.7707 -25.4302 25.5282 -2902.84 ENERGY: 1078 2515.2371 3588.3559 5732.9121 6.2891 -89535.1227 2063.9468 0.0000 0.0000 0.0000 -75628.3817 0.0000 -75628.3817 -75628.3817 0.0000 -3646.7676 -3661.0537 369451.9076 -3646.7676 -3661.0537 LINE MINIMIZER BRACKET: DX 0.00037099 0.000403785 DU -1.08094 1.28226 DUDX -5879.1 66.5175 6564.1 PRESSURE: 1079 -3981.81 -62.3795 -27.4727 -62.3795 -4064.78 25.7983 -27.4727 25.7983 -2896.86 GPRESSURE: 1079 -4001.77 -66.108 -29.9159 -60.207 -4078.31 25.7946 -25.6121 25.5884 -2903.23 ENERGY: 1079 2515.0780 3589.0677 5732.9271 6.2916 -89535.5915 2063.8545 0.0000 0.0000 0.0000 -75628.3726 0.0000 -75628.3726 -75628.3726 0.0000 -3647.8176 -3661.1067 369451.9076 -3647.8176 -3661.1067 LINE MINIMIZER BRACKET: DX 3.7099e-05 0.000403785 DU -0.00910546 1.28226 DUDX -528.938 66.5175 6564.1 PRESSURE: 1080 -3980.69 -62.5573 -27.2762 -62.5573 -4064.1 25.9867 -27.2762 25.9867 -2895.86 GPRESSURE: 1080 -4001.76 -66.2066 -29.8236 -60.304 -4078.55 25.7715 -25.4504 25.5329 -2902.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080 2515.2195 3588.4315 5732.9137 6.2893 -89535.1755 2063.9369 0.0000 0.0000 0.0000 -75628.3847 0.0000 -75628.3847 -75628.3847 0.0000 -3646.8820 -3661.0621 369451.9076 -3646.8820 -3661.0621 LINE MINIMIZER BRACKET: DX 3.31437e-05 3.95529e-06 DU -0.0120712 0.00296577 DUDX -528.938 3.03014 66.5175 LINE MINIMIZER REDUCING GRADIENT FROM 15206.5 TO 15.2065 PRESSURE: 1081 -3979.77 -62.8212 -29.9805 -62.8212 -4059.05 26.3949 -29.9805 26.3949 -2893.2 GPRESSURE: 1081 -4000.31 -66.709 -32.4233 -60.1905 -4072.97 25.7239 -28.8711 25.9332 -2898.96 ENERGY: 1081 2513.0072 3583.9525 5732.7564 6.2597 -89533.6279 2063.7195 0.0000 0.0000 0.0000 -75633.9325 0.0000 -75633.9325 -75633.9325 0.0000 -3644.0059 -3657.4136 369451.9076 -3644.0059 -3657.4136 PRESSURE: 1082 -3979.84 -63.0723 -32.684 -63.0723 -4054.94 26.7681 -32.684 26.7681 -2891.39 GPRESSURE: 1082 -3998.9 -67.1702 -35.0451 -60.0328 -4067.32 25.6395 -32.3259 26.3015 -2895 ENERGY: 1082 2511.7997 3580.0181 5732.6211 6.2392 -89532.0821 2063.6391 0.0000 0.0000 0.0000 -75637.7648 0.0000 -75637.7648 -75637.7648 0.0000 -3642.0532 -3653.7364 369451.9076 -3642.0532 -3653.7364 PRESSURE: 1083 -3983.1 -63.8957 -37.7672 -63.8957 -4049.99 27.5565 -37.7672 27.5565 -2890.42 GPRESSURE: 1083 -3996.34 -68.2984 -40.0518 -59.9224 -4056.25 25.5279 -38.9759 27.0849 -2887.05 ENERGY: 1083 2512.4087 3573.7796 5732.4165 6.2257 -89529.2476 2063.9071 0.0000 0.0000 0.0000 -75640.5101 0.0000 -75640.5101 -75640.5101 0.0000 -3641.1685 -3646.5476 369451.9076 -3641.1685 -3646.5476 PRESSURE: 1084 -4001.59 -66.2909 -47.3632 -66.2909 -4052.17 29.035 -47.3632 29.035 -2899.18 GPRESSURE: 1084 -3991.77 -70.8393 -49.8039 -60.0038 -4033.99 25.2412 -52.0063 28.5883 -2871.13 ENERGY: 1084 2525.8261 3567.7994 5732.2712 6.3084 -89524.2290 2066.3037 0.0000 0.0000 0.0000 -75625.7201 0.0000 -75625.7201 -75625.7201 0.0000 -3650.9796 -3632.2996 369451.9076 -3650.9796 -3632.2996 LINE MINIMIZER BRACKET: DX 0.0008324 0.0016648 DU -2.74528 14.79 DUDX -7255.2 758.041 17048.7 PRESSURE: 1085 -3982.56 -63.8177 -37.2906 -63.8177 -4050.3 27.4884 -37.2906 27.4884 -2890.36 GPRESSURE: 1085 -3996.55 -68.1983 -39.5782 -59.9442 -4057.36 25.5492 -38.34 27.0167 -2887.86 ENERGY: 1085 2512.1659 3574.3058 5732.4330 6.2254 -89529.5124 2063.8537 0.0000 0.0000 0.0000 -75640.5286 0.0000 -75640.5286 -75640.5286 0.0000 -3641.0730 -3647.2536 369451.9076 -3641.0730 -3647.2536 LINE MINIMIZER BRACKET: DX 0.00074916 8.324e-05 DU -2.76383 0.0185533 DUDX -7255.2 -46.5995 758.041 PRESSURE: 1086 -3982.61 -63.8267 -37.329 -63.8267 -4050.27 27.4899 -37.329 27.4899 -2890.36 GPRESSURE: 1086 -3996.53 -68.2092 -39.616 -59.943 -4057.24 25.5422 -38.3946 27.0178 -2887.77 ENERGY: 1086 2512.1883 3574.2522 5732.4314 6.2254 -89529.4851 2063.8588 0.0000 0.0000 0.0000 -75640.5291 0.0000 -75640.5291 -75640.5291 0.0000 -3641.0800 -3647.1823 369451.9076 -3641.0800 -3647.1823 LINE MINIMIZER BRACKET: DX 8.324e-06 7.4916e-05 DU -0.000443071 0.0189963 DUDX -46.5995 33.7901 758.041 PRESSURE: 1087 -3982.6 -63.8232 -37.3205 -63.8232 -4050.28 27.4877 -37.3205 27.4877 -2890.36 GPRESSURE: 1087 -3996.54 -68.2051 -39.6074 -59.9416 -4057.27 25.5415 -38.383 27.0159 -2887.79 ENERGY: 1087 2512.1839 3574.2626 5732.4317 6.2254 -89529.4931 2063.8578 0.0000 0.0000 0.0000 -75640.5317 0.0000 -75640.5317 -75640.5317 0.0000 -3641.0815 -3647.1990 369451.9076 -3641.0815 -3647.1990 LINE MINIMIZER BRACKET: DX 6.70785e-06 1.61615e-06 DU -0.00312961 0.00268654 DUDX -46.5995 18.1814 33.7901 PRESSURE: 1088 -3982.6 -63.8224 -37.3166 -63.8224 -4050.28 27.487 -37.3166 27.487 -2890.36 GPRESSURE: 1088 -3996.54 -68.2041 -39.6035 -59.9417 -4057.28 25.5414 -38.3778 27.0151 -2887.8 ENERGY: 1088 2512.1821 3574.2669 5732.4318 6.2254 -89529.4955 2063.8574 0.0000 0.0000 0.0000 -75640.5319 0.0000 -75640.5319 -75640.5319 0.0000 -3641.0811 -3647.2050 369451.9076 -3641.0811 -3647.2050 LINE MINIMIZER BRACKET: DX 6.03707e-06 6.70785e-07 DU -0.00330648 0.000176872 DUDX -46.5995 11.6998 18.1814 LINE MINIMIZER REDUCING GRADIENT FROM 16411 TO 16.411 PRESSURE: 1089 -4029.71 -56.4871 -34.4829 -56.4871 -4101.34 19.1679 -34.4829 19.1679 -2929.61 GPRESSURE: 1089 -3998.92 -63.2311 -36.2156 -53.6041 -4065.3 18.755 -36.6491 20.4714 -2894.14 ENERGY: 1089 2520.4558 3578.0942 5732.1525 6.2249 -89550.8727 2065.2178 0.0000 0.0000 0.0000 -75648.7276 0.0000 -75648.7276 -75648.7276 0.0000 -3686.8869 -3652.7850 369451.9076 -3686.8869 -3652.7850 PRESSURE: 1090 -4081.43 -49.2442 -30.9809 -49.2442 -4156.91 10.8726 -30.9809 10.8726 -2972.9 GPRESSURE: 1090 -4001.98 -58.2328 -32.3365 -47.2406 -4073.67 11.9937 -34.4235 13.957 -2900.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090 2535.2380 3584.2232 5731.9443 6.2334 -89572.4992 2067.2085 0.0000 0.0000 0.0000 -75647.6519 0.0000 -75647.6519 -75647.6519 0.0000 -3737.0789 -3658.8149 369451.9076 -3737.0789 -3658.8149 LINE MINIMIZER BRACKET: DX 0.000780912 0.000780912 DU -8.19566 1.07573 DUDX -16411 -4583.52 7326.27 PRESSURE: 1091 -4049 -53.6576 -33.2369 -53.6576 -4122.14 16.0136 -33.2369 16.0136 -2945.72 GPRESSURE: 1091 -3999.97 -61.2804 -34.8038 -51.129 -4068.45 16.1936 -35.8736 18.0024 -2896.6 ENERGY: 1091 2525.3672 3580.1784 5732.0641 6.2271 -89559.1149 2065.9062 0.0000 0.0000 0.0000 -75649.3719 0.0000 -75649.3719 -75649.3719 0.0000 -3705.6216 -3655.0071 369451.9076 -3705.6216 -3655.0071 LINE MINIMIZER BRACKET: DX 0.000300226 0.000480686 DU -0.644273 1.72 DUDX -4583.52 -15.5853 7326.27 LINE MINIMIZER REDUCING GRADIENT FROM 18487.2 TO 18.4872 PRESSURE: 1092 -4067.77 -57.8889 -35.3671 -57.8889 -4141.5 19.2692 -35.3671 19.2692 -2953.49 GPRESSURE: 1092 -4006.69 -65.0454 -37.8838 -55.5127 -4078.07 19.739 -38.6715 21.5773 -2898.66 ENERGY: 1092 2526.0737 3584.6020 5731.8691 6.2219 -89570.3096 2066.6425 0.0000 0.0000 0.0000 -75654.9004 0.0000 -75654.9004 -75654.9004 0.0000 -3720.9196 -3661.1408 369451.9076 -3720.9196 -3661.1408 PRESSURE: 1093 -4087.79 -62.1167 -37.4111 -62.1167 -4162.08 22.4608 -37.4111 22.4608 -2962.35 GPRESSURE: 1093 -4013.54 -68.7734 -40.9289 -59.8609 -4087.73 23.2222 -41.4262 25.0791 -2900.77 ENERGY: 1093 2528.5498 3589.6041 5731.6920 6.2189 -89581.5415 2067.5444 0.0000 0.0000 0.0000 -75657.9323 0.0000 -75657.9323 -75657.9323 0.0000 -3737.4058 -3667.3477 369451.9076 -3737.4058 -3667.3477 PRESSURE: 1094 -4131.69 -70.7817 -41.1652 -70.7817 -4206.86 28.7078 -41.1652 28.7078 -2983.37 GPRESSURE: 1094 -4027.75 -76.3486 -46.8159 -68.6875 -4107.15 30.0441 -46.7507 31.9195 -2905.12 ENERGY: 1094 2538.8177 3601.3442 5731.3917 6.2193 -89604.1632 2069.8704 0.0000 0.0000 0.0000 -75656.5198 0.0000 -75656.5198 -75656.5198 0.0000 -3773.9722 -3680.0072 369451.9076 -3773.9722 -3680.0072 LINE MINIMIZER BRACKET: DX 0.000363395 0.000726791 DU -3.03182 1.41243 DUDX -11724.1 -4942.09 8698.07 PRESSURE: 1095 -4102.98 -65.2218 -38.7995 -65.2218 -4177.57 24.7258 -38.7995 24.7258 -2969.41 GPRESSURE: 1095 -4018.59 -71.501 -43.0652 -63.0385 -4094.67 25.6932 -43.3557 27.5601 -2902.33 ENERGY: 1095 2531.4187 3593.5511 5731.5760 6.2181 -89589.6406 2068.2972 0.0000 0.0000 0.0000 -75658.5794 0.0000 -75658.5794 -75658.5794 0.0000 -3749.9839 -3671.8610 369451.9076 -3749.9839 -3671.8610 LINE MINIMIZER BRACKET: DX 0.000260829 0.000465961 DU -0.647147 2.05958 DUDX -4942.09 -59.9253 8698.07 PRESSURE: 1096 -4105.75 -65.7777 -39.0459 -65.7777 -4180.45 25.1367 -39.0459 25.1367 -2970.74 GPRESSURE: 1096 -4019.5 -71.9875 -43.446 -63.6057 -4095.96 26.1404 -43.7013 28.0089 -2902.62 ENERGY: 1096 2532.0274 3594.2876 5731.5563 6.2180 -89591.1082 2068.4412 0.0000 0.0000 0.0000 -75658.5777 0.0000 -75658.5777 -75658.5777 0.0000 -3752.3146 -3672.6905 369451.9076 -3752.3146 -3672.6905 LINE MINIMIZER BRACKET: DX 0.000260829 4.65961e-05 DU -0.647147 0.00174681 DUDX -4942.09 -59.9253 813.645 PRESSURE: 1097 -4103.81 -65.3868 -38.8651 -65.3868 -4178.45 24.8508 -38.8651 24.8508 -2969.82 GPRESSURE: 1097 -4018.85 -71.6444 -43.1715 -63.2074 -4095.06 25.8293 -43.4516 27.697 -2902.42 ENERGY: 1097 2531.6028 3593.7767 5731.5699 6.2181 -89590.0863 2068.3412 0.0000 0.0000 0.0000 -75658.5776 0.0000 -75658.5776 -75658.5776 0.0000 -3750.6928 -3672.1100 369451.9076 -3750.6928 -3672.1100 LINE MINIMIZER BRACKET: DX 0.000260829 1.43321e-05 DU -0.647147 0.00178074 DUDX -4942.09 -59.9253 208.856 PRESSURE: 1098 -4103.11 -65.248 -38.8091 -65.248 -4177.71 24.7435 -38.8091 24.7435 -2969.47 GPRESSURE: 1098 -4018.63 -71.524 -43.0815 -63.0652 -4094.73 25.7127 -43.37 27.5797 -2902.34 ENERGY: 1098 2531.4485 3593.5878 5731.5750 6.2181 -89589.7129 2068.3044 0.0000 0.0000 0.0000 -75658.5792 0.0000 -75658.5792 -75658.5792 0.0000 -3750.0990 -3671.9013 369451.9076 -3750.0990 -3671.9013 LINE MINIMIZER BRACKET: DX 0.000260829 2.33165e-06 DU -0.647147 0.000177844 DUDX -4942.09 -59.9253 -16.1927 PRESSURE: 1099 -4102.98 -65.2218 -38.7995 -65.2218 -4177.57 24.7258 -38.7995 24.7258 -2969.41 GPRESSURE: 1099 -4018.59 -71.501 -43.0652 -63.0385 -4094.67 25.6932 -43.3557 27.5601 -2902.33 ENERGY: 1099 2531.4187 3593.5511 5731.5760 6.2181 -89589.6406 2068.2972 0.0000 0.0000 0.0000 -75658.5794 0.0000 -75658.5794 -75658.5794 0.0000 -3749.9839 -3671.8610 369451.9076 -3749.9839 -3671.8610 LINE MINIMIZER REDUCING GRADIENT FROM 15706.6 TO 15.7066 PRESSURE: 1100 -4089.39 -62.5086 -38.5929 -62.5086 -4159.49 23.9641 -38.5929 23.9641 -2953.3 GPRESSURE: 1100 -4026.07 -66.3447 -44.1986 -59.3232 -4100.56 24.6023 -43.5359 27.0342 -2907.05 TIMING: 1100 CPU: 152.585, 0.136432/step Wall: 152.585, 0.136432/step, 0.109903 hours remaining, 2583.820312 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: 1100 2522.6017 3597.5411 5731.3704 6.2256 -89590.2447 2068.6413 0.0000 0.0000 0.0000 -75663.8645 0.0000 -75663.8645 -75663.8645 0.0000 -3734.0613 -3677.8912 369451.9076 -3734.0613 -3677.8912 PRESSURE: 1101 -4076.82 -59.738 -38.2978 -59.738 -4142.48 23.1214 -38.2978 23.1214 -2938.07 GPRESSURE: 1101 -4033.58 -61.1008 -45.2967 -55.5158 -4106.48 23.4303 -43.6857 26.4341 -2911.72 ENERGY: 1101 2514.8686 3601.9740 5731.1821 6.2438 -89590.8914 2069.1259 0.0000 0.0000 0.0000 -75667.4969 0.0000 -75667.4969 -75667.4969 0.0000 -3719.1228 -3683.9277 369451.9076 -3719.1228 -3683.9277 PRESSURE: 1102 -4054.84 -54.3281 -37.481 -54.3281 -4111.59 21.4942 -37.481 21.4942 -2910.51 GPRESSURE: 1102 -4048.83 -50.6542 -47.4274 -47.9315 -4118.36 21.1401 -43.9299 25.2926 -2921.2 ENERGY: 1102 2502.6484 3612.1705 5730.8582 6.3122 -89592.4406 2070.5380 0.0000 0.0000 0.0000 -75669.9134 0.0000 -75669.9134 -75669.9134 0.0000 -3692.3154 -3696.1312 369451.9076 -3692.3154 -3696.1312 PRESSURE: 1103 -4023.22 -43.6497 -35.0143 -43.6497 -4062.04 17.905 -35.0143 17.905 -2866.3 GPRESSURE: 1103 -4079.94 -29.4931 -51.4702 -32.4956 -4141.86 16.2403 -44.2743 22.6895 -2939.94 ENERGY: 1103 2491.1892 3637.9003 5730.4209 6.5783 -89596.2533 2075.3084 0.0000 0.0000 0.0000 -75654.8563 0.0000 -75654.8563 -75654.8563 0.0000 -3650.5205 -3720.5769 369451.9076 -3650.5205 -3720.5769 LINE MINIMIZER BRACKET: DX 0.000778017 0.00155603 DU -2.41653 15.0571 DUDX -7298.39 1159.23 18319.5 PRESSURE: 1104 -4057.56 -55.0233 -37.5995 -55.0233 -4115.52 21.7406 -37.5995 21.7406 -2914 GPRESSURE: 1104 -4046.72 -52.0428 -47.1328 -48.9287 -4116.72 21.4774 -43.8934 25.4738 -2919.87 ENERGY: 1104 2504.0551 3610.6806 5730.8981 6.3004 -89592.1841 2070.3102 0.0000 0.0000 0.0000 -75669.9397 0.0000 -75669.9397 -75669.9397 0.0000 -3695.6917 -3694.4373 369451.9076 -3695.6917 -3694.4373 LINE MINIMIZER BRACKET: DX 0.00067229 0.000105727 DU -2.44282 0.026297 DUDX -7298.39 6.13046 1159.23 LINE MINIMIZER REDUCING GRADIENT FROM 14998.2 TO 14.9982 PRESSURE: 1105 -4026.48 -61.7123 -38.9428 -61.7123 -4081.8 18.3735 -38.9428 18.3735 -2886.02 GPRESSURE: 1105 -4039.98 -60.6817 -45.701 -56.5461 -4102.08 18.8539 -41.6017 23.197 -2909.87 ENERGY: 1105 2496.4190 3618.0047 5730.6170 6.3662 -89601.1125 2071.6118 0.0000 0.0000 0.0000 -75678.0939 0.0000 -75678.0939 -75678.0939 0.0000 -3664.7653 -3683.9773 369451.9076 -3664.7653 -3683.9773 PRESSURE: 1106 -3999.13 -68.4528 -40.0461 -68.4528 -4052.04 14.8685 -40.0461 14.8685 -2861.69 GPRESSURE: 1106 -4033.38 -69.2817 -44.1254 -64.1379 -4087.43 16.0747 -39.1725 20.7359 -2899.98 ENERGY: 1106 2493.7425 3627.1319 5730.3882 6.4533 -89610.1596 2073.5097 0.0000 0.0000 0.0000 -75678.9341 0.0000 -75678.9341 -75678.9341 0.0000 -3637.6196 -3673.5959 369451.9076 -3637.6196 -3673.5959 PRESSURE: 1107 -3956.83 -81.8774 -41.4781 -81.8774 -4004.29 7.58943 -41.4781 7.58943 -2823.91 GPRESSURE: 1107 -4021.76 -86.1451 -40.4354 -79.0183 -4058.01 10.1705 -33.8093 15.3857 -2880.37 ENERGY: 1107 2503.3017 3650.7872 5730.0884 6.6918 -89629.0604 2079.2734 0.0000 0.0000 0.0000 -75658.9179 0.0000 -75658.9179 -75658.9179 0.0000 -3595.0118 -3653.3839 369451.9076 -3595.0118 -3653.3839 LINE MINIMIZER BRACKET: DX 0.000776082 0.00155216 DU -0.84027 20.0163 DUDX -5766.1 3518.13 22330.5 PRESSURE: 1108 -4009.09 -65.9204 -39.6744 -65.9204 -4062.92 16.2041 -39.6744 16.2041 -2870.57 GPRESSURE: 1108 -4035.83 -66.0514 -44.7677 -61.2904 -4093 17.1324 -40.1409 21.6815 -2903.75 ENERGY: 1108 2494.1800 3623.4295 5730.4695 6.4174 -89606.6614 2072.7110 0.0000 0.0000 0.0000 -75679.4540 0.0000 -75679.4540 -75679.4540 0.0000 -3647.5275 -3677.5308 369451.9076 -3647.5275 -3677.5308 LINE MINIMIZER BRACKET: DX 0.000479358 0.000296724 DU -1.36012 0.519848 DUDX -5766.1 -39.106 3518.13 PRESSURE: 1109 -4008.09 -66.1665 -39.7102 -66.1665 -4061.83 16.0766 -39.7102 16.0766 -2869.67 GPRESSURE: 1109 -4035.61 -66.3679 -44.7025 -61.569 -4092.47 17.0337 -40.0421 21.594 -2903.38 ENERGY: 1109 2494.1036 3623.7879 5730.4610 6.4209 -89607.0269 2072.7868 0.0000 0.0000 0.0000 -75679.4667 0.0000 -75679.4667 -75679.4667 0.0000 -3646.5291 -3677.1543 369451.9076 -3646.5291 -3677.1543 LINE MINIMIZER BRACKET: DX 2.96724e-05 0.000267051 DU -0.0127542 0.532602 DUDX -39.106 316.257 3518.13 PRESSURE: 1110 -4008.3 -66.1129 -39.703 -66.1129 -4062.06 16.1015 -39.703 16.1015 -2869.86 GPRESSURE: 1110 -4035.66 -66.2993 -44.7168 -61.5083 -4092.58 17.0529 -40.0632 21.6106 -2903.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110 2494.1192 3623.7117 5730.4628 6.4201 -89606.9493 2072.7707 0.0000 0.0000 0.0000 -75679.4648 0.0000 -75679.4648 -75679.4648 0.0000 -3646.7402 -3677.2337 369451.9076 -3646.7402 -3677.2337 LINE MINIMIZER BRACKET: DX 6.28885e-06 0.000267051 DU -0.00190459 0.532602 DUDX 240.939 316.257 3518.13 PRESSURE: 1111 -4008.09 -66.1665 -39.7102 -66.1665 -4061.83 16.0766 -39.7102 16.0766 -2869.67 GPRESSURE: 1111 -4035.61 -66.3679 -44.7025 -61.569 -4092.47 17.0337 -40.0421 21.594 -2903.38 ENERGY: 1111 2494.1036 3623.7879 5730.4610 6.4209 -89607.0269 2072.7868 0.0000 0.0000 0.0000 -75679.4667 0.0000 -75679.4667 -75679.4667 0.0000 -3646.5291 -3677.1543 369451.9076 -3646.5291 -3677.1543 LINE MINIMIZER REDUCING GRADIENT FROM 19915.1 TO 19.9151 PRESSURE: 1112 -4015.58 -58.0581 -46.1621 -58.0581 -4078.89 17.5821 -46.1621 17.5821 -2869.09 GPRESSURE: 1112 -4036.93 -63.6092 -47.5415 -57.2077 -4096.99 17.9829 -42.4231 22.0958 -2892.47 ENERGY: 1112 2498.3670 3631.7515 5730.1769 6.4591 -89629.2362 2074.8752 0.0000 0.0000 0.0000 -75687.6065 0.0000 -75687.6065 -75687.6065 0.0000 -3654.5203 -3675.4624 369451.9076 -3654.5203 -3675.4624 PRESSURE: 1113 -4028.46 -49.9798 -52.2834 -49.9798 -4101.13 18.9412 -52.2834 18.9412 -2873.38 GPRESSURE: 1113 -4038.8 -60.69 -50.1927 -52.7334 -4101.39 18.6965 -44.6258 22.3544 -2881.72 ENERGY: 1113 2509.6488 3642.1662 5729.9627 6.5034 -89651.6772 2077.7713 0.0000 0.0000 0.0000 -75685.6249 0.0000 -75685.6249 -75685.6249 0.0000 -3667.6575 -3673.9703 369451.9076 -3667.6575 -3673.9703 LINE MINIMIZER BRACKET: DX 0.000657368 0.000657368 DU -8.13974 1.98161 DUDX -19915.1 -4753.11 10533.5 PRESSURE: 1114 -4019.01 -55.6217 -48.0562 -55.6217 -4085.12 17.9791 -48.0562 17.9791 -2869.84 GPRESSURE: 1114 -4037.5 -62.7713 -48.3587 -55.8905 -4098.32 18.1911 -43.1036 22.1663 -2889.13 ENERGY: 1114 2501.0728 3634.6777 5730.1040 6.4720 -89636.0736 2075.6728 0.0000 0.0000 0.0000 -75688.0744 0.0000 -75688.0744 -75688.0744 0.0000 -3657.9908 -3674.9820 369451.9076 -3657.9908 -3674.9820 LINE MINIMIZER BRACKET: DX 0.000201127 0.000456241 DU -0.467949 2.44956 DUDX -4753.11 -90.7725 10533.5 PRESSURE: 1115 -4019.86 -55.0648 -48.5068 -55.0648 -4086.59 18.0931 -48.5068 18.0931 -2870.07 GPRESSURE: 1115 -4037.64 -62.5763 -48.5678 -55.5844 -4098.61 18.2599 -43.28 22.2044 -2888.36 ENERGY: 1115 2501.7780 3635.3734 5730.0883 6.4750 -89637.6243 2075.8644 0.0000 0.0000 0.0000 -75688.0452 0.0000 -75688.0452 -75688.0452 0.0000 -3658.8415 -3674.8720 369451.9076 -3658.8415 -3674.8720 LINE MINIMIZER BRACKET: DX 0.000201127 4.56241e-05 DU -0.467949 0.0292319 DUDX -4753.11 -90.7725 968.509 PRESSURE: 1116 -4019.09 -55.5617 -48.0999 -55.5617 -4085.27 17.9895 -48.0999 17.9895 -2869.87 GPRESSURE: 1116 -4037.51 -62.7478 -48.3785 -55.8559 -4098.35 18.1971 -43.1201 22.1689 -2889.06 ENERGY: 1116 2501.1418 3634.7467 5730.1024 6.4723 -89636.2308 2075.6918 0.0000 0.0000 0.0000 -75688.0759 0.0000 -75688.0759 -75688.0759 0.0000 -3658.0770 -3674.9732 369451.9076 -3658.0770 -3674.9732 LINE MINIMIZER BRACKET: DX 4.56241e-06 4.10617e-05 DU -0.00144552 0.0306774 DUDX -90.7725 15.101 968.509 LINE MINIMIZER REDUCING GRADIENT FROM 15343.8 TO 15.3438 PRESSURE: 1117 -4011.29 -53.8047 -49.0852 -53.8047 -4076.3 17.626 -49.0852 17.626 -2863.42 GPRESSURE: 1117 -4026.09 -61.149 -48.7418 -54.4235 -4088.05 16.5876 -44.1348 20.336 -2878.03 ENERGY: 1117 2503.2110 3633.1600 5729.9454 6.4356 -89641.8168 2076.2407 0.0000 0.0000 0.0000 -75692.8241 0.0000 -75692.8241 -75692.8241 0.0000 -3650.3352 -3664.0548 369451.9076 -3650.3352 -3664.0548 PRESSURE: 1118 -4004.51 -52.0437 -49.9324 -52.0437 -4068.4 17.3021 -49.9324 17.3021 -2857.91 GPRESSURE: 1118 -4014.73 -59.5339 -48.9995 -52.9682 -4077.82 15.0116 -45.0492 18.5211 -2867.07 ENERGY: 1118 2506.6483 3632.0329 5729.8035 6.4048 -89647.4676 2076.9381 0.0000 0.0000 0.0000 -75695.6400 0.0000 -75695.6400 -75695.6400 0.0000 -3643.6062 -3653.2037 369451.9076 -3643.6062 -3653.2037 PRESSURE: 1119 -3994.28 -48.6201 -51.4634 -48.6201 -4055.72 16.5493 -51.4634 16.5493 -2849.61 GPRESSURE: 1119 -3992.48 -56.3436 -49.4362 -50.105 -4057.46 11.7202 -46.8111 14.7649 -2845.23 ENERGY: 1119 2517.6205 3631.1618 5729.5646 6.3611 -89658.9895 2078.7931 0.0000 0.0000 0.0000 -75695.4884 0.0000 -75695.4884 -75695.4884 0.0000 -3633.2046 -3631.7219 369451.9076 -3633.2046 -3631.7219 LINE MINIMIZER BRACKET: DX 0.000375311 0.000750622 DU -2.81584 0.151534 DUDX -10190.4 -5029.39 5325.15 PRESSURE: 1120 -3999.05 -50.4051 -50.7026 -50.4051 -4061.78 16.9113 -50.7026 16.9113 -2853.43 GPRESSURE: 1120 -4003.97 -58.0143 -49.2292 -51.6065 -4068 13.4089 -45.9131 16.6905 -2856.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120 2511.2411 3631.3837 5729.6811 6.3808 -89652.9593 2077.7520 0.0000 0.0000 0.0000 -75696.5206 0.0000 -75696.5206 -75696.5206 0.0000 -3638.0875 -3642.8304 369451.9076 -3638.0875 -3642.8304 LINE MINIMIZER BRACKET: DX 0.000360827 0.000389794 DU -0.880595 1.03213 DUDX -5029.39 -57.8241 5325.15 PRESSURE: 1121 -3998.54 -50.2253 -50.7855 -50.2253 -4061.13 16.8708 -50.7855 16.8708 -2853.01 GPRESSURE: 1121 -4002.84 -57.8468 -49.2554 -51.456 -4066.95 13.2364 -46.0087 16.4948 -2855.39 ENERGY: 1121 2511.8128 3631.3391 5729.6688 6.3786 -89653.5676 2077.8485 0.0000 0.0000 0.0000 -75696.5199 0.0000 -75696.5199 -75696.5199 0.0000 -3637.5591 -3641.7259 369451.9076 -3637.5591 -3641.7259 LINE MINIMIZER BRACKET: DX 0.000360827 3.89794e-05 DU -0.880595 0.000617005 DUDX -5029.39 -57.8241 479.86 PRESSURE: 1122 -3998.86 -50.3426 -50.7359 -50.3426 -4061.52 16.8911 -50.7359 16.8911 -2853.26 GPRESSURE: 1122 -4003.53 -57.9561 -49.2406 -51.5553 -4067.59 13.3371 -45.9511 16.6097 -2856.07 ENERGY: 1122 2511.4638 3631.3656 5729.6763 6.3799 -89653.1992 2077.7897 0.0000 0.0000 0.0000 -75696.5240 0.0000 -75696.5240 -75696.5240 0.0000 -3637.8800 -3642.3975 369451.9076 -3637.8800 -3642.3975 LINE MINIMIZER BRACKET: DX 1.53011e-05 2.36783e-05 DU -0.00341785 0.00403485 DUDX -57.8241 153.272 479.86 PRESSURE: 1123 -3998.9 -50.3532 -50.7306 -50.3532 -4061.58 16.8979 -50.7306 16.8979 -2853.3 GPRESSURE: 1123 -4003.62 -57.9659 -49.2396 -51.5637 -4067.68 13.3544 -45.9446 16.6288 -2856.16 ENERGY: 1123 2511.4183 3631.3692 5729.6772 6.3801 -89653.1522 2077.7820 0.0000 0.0000 0.0000 -75696.5253 0.0000 -75696.5253 -75696.5253 0.0000 -3637.9240 -3642.4873 369451.9076 -3637.9240 -3642.4873 LINE MINIMIZER BRACKET: DX 1.21878e-05 3.11333e-06 DU -0.00475073 0.00133288 DUDX -57.8241 110.333 153.272 PRESSURE: 1124 -3998.92 -50.3598 -50.7276 -50.3598 -4061.6 16.8998 -50.7276 16.8998 -2853.31 GPRESSURE: 1124 -4003.66 -57.9721 -49.2387 -51.5694 -4067.71 13.3608 -45.9412 16.6361 -2856.2 ENERGY: 1124 2511.3987 3631.3708 5729.6777 6.3802 -89653.1318 2077.7787 0.0000 0.0000 0.0000 -75696.5258 0.0000 -75696.5258 -75696.5258 0.0000 -3637.9429 -3642.5261 369451.9076 -3637.9429 -3642.5261 LINE MINIMIZER BRACKET: DX 1.08434e-05 1.34437e-06 DU -0.0052349 0.000484175 DUDX -57.8241 91.7886 110.333 PRESSURE: 1125 -3998.93 -50.3634 -50.7239 -50.3634 -4061.62 16.9009 -50.7239 16.9009 -2853.33 GPRESSURE: 1125 -4003.69 -57.9756 -49.2367 -51.5722 -4067.74 13.3655 -45.9371 16.6415 -2856.24 ENERGY: 1125 2511.3829 3631.3721 5729.6780 6.3802 -89653.1149 2077.7760 0.0000 0.0000 0.0000 -75696.5257 0.0000 -75696.5257 -75696.5257 0.0000 -3637.9576 -3642.5568 369451.9076 -3637.9576 -3642.5568 LINE MINIMIZER BRACKET: DX 1.08434e-06 1.34437e-06 DU -0.000142604 0.000484175 DUDX 76.829 91.7886 110.333 PRESSURE: 1126 -3998.92 -50.3598 -50.7276 -50.3598 -4061.6 16.8998 -50.7276 16.8998 -2853.31 GPRESSURE: 1126 -4003.66 -57.9721 -49.2387 -51.5694 -4067.71 13.3608 -45.9413 16.6361 -2856.2 ENERGY: 1126 2511.3987 3631.3708 5729.6777 6.3802 -89653.1318 2077.7787 0.0000 0.0000 0.0000 -75696.5258 0.0000 -75696.5258 -75696.5258 0.0000 -3637.9429 -3642.5261 369451.9076 -3637.9429 -3642.5261 LINE MINIMIZER REDUCING GRADIENT FROM 15560.9 TO 15.5609 PRESSURE: 1127 -3987.62 -52.9554 -50.7505 -52.9554 -4046.51 17.8007 -50.7505 17.8007 -2845.97 GPRESSURE: 1127 -4000.62 -58.8862 -48.8851 -52.7093 -4062.65 13.6101 -46.9085 17.3167 -2853.2 ENERGY: 1127 2509.5946 3624.8954 5729.5020 6.3508 -89650.5951 2078.8828 0.0000 0.0000 0.0000 -75701.3696 0.0000 -75701.3696 -75701.3696 0.0000 -3626.6994 -3638.8213 369451.9076 -3626.6994 -3638.8213 PRESSURE: 1128 -3977.31 -55.5997 -50.6194 -55.5997 -4032.45 18.725 -50.6194 18.725 -2839.63 GPRESSURE: 1128 -3997.63 -59.8223 -48.3909 -53.8728 -4057.62 13.8742 -47.7401 18.0021 -2850.29 ENERGY: 1128 2508.7885 3618.8873 5729.3413 6.3312 -89648.1532 2080.1257 0.0000 0.0000 0.0000 -75704.6792 0.0000 -75704.6792 -75704.6792 0.0000 -3616.4608 -3635.1789 369451.9076 -3616.4608 -3635.1789 PRESSURE: 1129 -3959.71 -60.8005 -50.3539 -60.8005 -4007.05 20.6139 -50.3539 20.6139 -2829.87 GPRESSURE: 1129 -3991.84 -61.5534 -47.4149 -56.0523 -4047.33 14.3942 -49.4356 19.3422 -2844.71 ENERGY: 1129 2510.1710 3608.2738 5729.0646 6.3212 -89643.4469 2083.0415 0.0000 0.0000 0.0000 -75706.5749 0.0000 -75706.5749 -75706.5749 0.0000 -3598.8758 -3627.9634 369451.9076 -3598.8758 -3627.9634 PRESSURE: 1130 -3936.33 -71.3779 -49.1387 -71.3779 -3967.75 24.4993 -49.1387 24.4993 -2821.94 GPRESSURE: 1130 -3980.78 -64.9687 -44.8168 -60.3266 -4026.37 15.3857 -52.2365 21.9086 -2834.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130 2524.9583 3592.6592 5728.6903 6.4171 -89634.8692 2090.6969 0.0000 0.0000 0.0000 -75691.4474 0.0000 -75691.4474 -75691.4474 0.0000 -3575.3380 -3613.8476 369451.9076 -3575.3380 -3613.8476 LINE MINIMIZER BRACKET: DX 0.000725842 0.00145168 DU -1.89562 15.1275 DUDX -6949.22 1709.03 19241 PRESSURE: 1131 -3962.85 -59.752 -50.4253 -59.752 -4011.77 20.211 -50.4253 20.211 -2831.52 GPRESSURE: 1131 -3992.95 -61.1974 -47.6263 -55.6076 -4049.37 14.2692 -49.1152 19.0522 -2845.83 ENERGY: 1131 2509.5806 3610.2245 5729.1146 6.3201 -89644.3579 2082.4184 0.0000 0.0000 0.0000 -75706.6998 0.0000 -75706.6998 -75706.6998 0.0000 -3602.0473 -3629.3827 369451.9076 -3602.0473 -3629.3827 LINE MINIMIZER BRACKET: DX 0.000582289 0.000143553 DU -2.02055 0.124931 DUDX -6949.22 -8.35339 1709.03 LINE MINIMIZER REDUCING GRADIENT FROM 14657.3 TO 14.6573 PRESSURE: 1132 -3961.22 -59.6774 -53.0503 -59.6774 -4031.73 16.9993 -53.0503 16.9993 -2834.26 GPRESSURE: 1132 -3990.53 -61.6971 -51.5255 -56.8629 -4061.44 10.6295 -53.5192 17.1909 -2843.56 ENERGY: 1132 2510.0337 3597.8765 5728.7028 6.3244 -89643.6142 2086.2297 0.0000 0.0000 0.0000 -75714.4470 0.0000 -75714.4470 -75714.4470 0.0000 -3609.0703 -3631.8435 369451.9076 -3609.0703 -3631.8435 PRESSURE: 1133 -3963.14 -59.7062 -55.4069 -59.7062 -4055.43 13.748 -55.4069 13.748 -2840.49 GPRESSURE: 1133 -3988.05 -62.1614 -55.2208 -58.0775 -4073.44 6.84016 -57.7295 15.1536 -2841.43 ENERGY: 1133 2514.5375 3587.3559 5728.3425 6.3398 -89642.9861 2090.5462 0.0000 0.0000 0.0000 -75715.8642 0.0000 -75715.8642 -75715.8642 0.0000 -3619.6887 -3634.3096 369451.9076 -3619.6887 -3634.3096 PRESSURE: 1134 -3978.73 -59.9839 -59.7415 -59.9839 -4114.01 7.56561 -59.7415 7.56561 -2864.02 GPRESSURE: 1134 -3984.01 -62.8314 -62.395 -60.2564 -4097.25 -0.729672 -65.9634 11.0133 -2838.1 ENERGY: 1134 2535.8100 3571.7951 5727.7758 6.4030 -89642.6470 2100.7819 0.0000 0.0000 0.0000 -75700.0812 0.0000 -75700.0812 -75700.0812 0.0000 -3652.2555 -3639.7864 369451.9076 -3652.2555 -3639.7864 LINE MINIMIZER BRACKET: DX 0.000738469 0.00147694 DU -1.41714 15.783 DUDX -6253.1 2208.91 19370.8 PRESSURE: 1135 -3962.27 -59.6711 -54.7842 -59.6711 -4048.7 14.5831 -54.7842 14.5831 -2838.49 GPRESSURE: 1135 -3988.71 -62.0249 -54.2354 -57.7404 -4070.21 7.8319 -56.6036 15.6761 -2841.99 ENERGY: 1135 2512.9343 3589.9917 5728.4339 6.3346 -89643.1321 2089.3406 0.0000 0.0000 0.0000 -75716.0969 0.0000 -75716.0969 -75716.0969 0.0000 -3616.4849 -3633.6387 369451.9076 -3616.4849 -3633.6387 LINE MINIMIZER BRACKET: DX 0.000540887 0.000197582 DU -1.64991 0.232776 DUDX -6253.1 -61.7499 2208.91 PRESSURE: 1136 -3962.34 -59.6808 -54.8418 -59.6808 -4049.34 14.5035 -54.8418 14.5035 -2838.67 GPRESSURE: 1136 -3988.65 -62.0456 -54.3284 -57.7816 -4070.52 7.73709 -56.7111 15.6276 -2841.93 ENERGY: 1136 2513.0815 3589.7222 5728.4246 6.3351 -89643.1089 2089.4595 0.0000 0.0000 0.0000 -75716.0860 0.0000 -75716.0860 -75716.0860 0.0000 -3616.7851 -3633.6970 369451.9076 -3616.7851 -3633.6970 LINE MINIMIZER BRACKET: DX 0.000540887 1.97582e-05 DU -1.64991 0.0109595 DUDX -6253.1 -61.7499 165.118 PRESSURE: 1137 -3962.28 -59.6694 -54.7898 -59.6694 -4048.76 14.5758 -54.7898 14.5758 -2838.5 GPRESSURE: 1137 -3988.71 -62.0241 -54.2444 -57.742 -4070.23 7.82315 -56.6142 15.6718 -2841.98 ENERGY: 1137 2512.9489 3589.9647 5728.4329 6.3347 -89643.1277 2089.3525 0.0000 0.0000 0.0000 -75716.0939 0.0000 -75716.0939 -75716.0939 0.0000 -3616.5126 -3633.6423 369451.9076 -3616.5126 -3633.6423 LINE MINIMIZER BRACKET: DX 0.000540887 1.97582e-06 DU -1.64991 0.00301006 DUDX -6253.1 -61.7499 -39.0306 PRESSURE: 1138 -3962.27 -59.6711 -54.7842 -59.6711 -4048.7 14.5831 -54.7842 14.5831 -2838.49 GPRESSURE: 1138 -3988.71 -62.0249 -54.2354 -57.7404 -4070.21 7.8319 -56.6036 15.6761 -2841.99 ENERGY: 1138 2512.9343 3589.9917 5728.4339 6.3346 -89643.1321 2089.3406 0.0000 0.0000 0.0000 -75716.0969 0.0000 -75716.0969 -75716.0969 0.0000 -3616.4849 -3633.6387 369451.9076 -3616.4849 -3633.6387 LINE MINIMIZER REDUCING GRADIENT FROM 16972.8 TO 16.9728 PRESSURE: 1139 -4006.27 -54.751 -48.5806 -54.751 -4079.54 13.0306 -48.5806 13.0306 -2868.78 GPRESSURE: 1139 -4001.37 -56.7942 -49.7794 -53.9118 -4066 6.11571 -51.6518 16.0188 -2845.41 ENERGY: 1139 2520.4959 3583.3636 5727.9535 6.3365 -89655.3662 2093.3506 0.0000 0.0000 0.0000 -75723.8660 0.0000 -75723.8660 -75723.8660 0.0000 -3651.5308 -3637.5955 369451.9076 -3651.5308 -3637.5955 PRESSURE: 1140 -4054.86 -49.962 -42.2384 -49.962 -4114.07 11.4416 -42.2384 11.4416 -2903.09 GPRESSURE: 1140 -4014.6 -51.5749 -45.2441 -50.0981 -4061.42 4.24769 -46.6272 16.2027 -2849.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140 2533.4473 3578.5787 5727.5211 6.3434 -89667.7053 2097.9392 0.0000 0.0000 0.0000 -75723.8756 0.0000 -75723.8756 -75723.8756 0.0000 -3690.6726 -3641.7251 369451.9076 -3690.6726 -3641.7251 PRESSURE: 1141 -4165.97 -40.8486 -29.0401 -40.8486 -4195.4 8.2805 -29.0401 8.2805 -2983.8 GPRESSURE: 1141 -4042.85 -41.2562 -35.7543 -42.59 -4052.38 0.196206 -36.2041 16.231 -2857.63 ENERGY: 1141 2575.7044 3574.5181 5726.7988 6.3720 -89693.2051 2108.9425 0.0000 0.0000 0.0000 -75700.8693 0.0000 -75700.8693 -75700.8693 0.0000 -3781.7226 -3650.9542 369451.9076 -3781.7226 -3650.9542 LINE MINIMIZER BRACKET: DX 0.000676563 0.00135313 DU -0.00952754 23.0063 DUDX -5735.64 5581.87 28543.9 PRESSURE: 1142 -4030.03 -52.3421 -45.4285 -52.3421 -4096.31 12.2778 -45.4285 12.2778 -2885.45 GPRESSURE: 1142 -4007.92 -54.1849 -47.5294 -52.007 -4063.68 5.23651 -49.1539 16.1721 -2847.21 ENERGY: 1142 2526.3118 3580.7351 5727.7308 6.3394 -89661.4978 2095.5770 0.0000 0.0000 0.0000 -75724.8038 0.0000 -75724.8038 -75724.8038 0.0000 -3670.5975 -3639.6028 369451.9076 -3670.5975 -3639.6028 LINE MINIMIZER BRACKET: DX 0.000339133 0.00033743 DU -0.937736 0.928209 DUDX -5735.64 -73.8517 5581.87 PRESSURE: 1143 -4032.46 -52.0915 -45.1113 -52.0915 -4098.05 12.1926 -45.1113 12.1926 -2887.16 GPRESSURE: 1143 -4008.58 -53.9126 -47.3024 -51.8062 -4063.46 5.13713 -48.9018 16.174 -2847.4 ENERGY: 1143 2526.9647 3580.4988 5727.7093 6.3397 -89662.1159 2095.8066 0.0000 0.0000 0.0000 -75724.7967 0.0000 -75724.7967 -75724.7967 0.0000 -3672.5577 -3639.8116 369451.9076 -3672.5577 -3639.8116 LINE MINIMIZER BRACKET: DX 0.000339133 3.3743e-05 DU -0.937736 0.00706078 DUDX -5735.64 -73.8517 490.449 PRESSURE: 1144 -4030.35 -52.3143 -45.383 -52.3143 -4096.54 12.2691 -45.383 12.2691 -2885.67 GPRESSURE: 1144 -4008.01 -54.1545 -47.4955 -51.986 -4063.65 5.22662 -49.1169 16.175 -2847.24 ENERGY: 1144 2526.3962 3580.7040 5727.7280 6.3394 -89661.5804 2095.6069 0.0000 0.0000 0.0000 -75724.8059 0.0000 -75724.8059 -75724.8059 0.0000 -3670.8546 -3639.6321 369451.9076 -3670.8546 -3639.6321 LINE MINIMIZER BRACKET: DX 4.40118e-06 2.93418e-05 DU -0.00214464 0.00920541 DUDX -73.8517 -0.215752 490.449 LINE MINIMIZER REDUCING GRADIENT FROM 18061.3 TO 18.0613 PRESSURE: 1145 -4065.62 -57.5859 -46.6678 -57.5859 -4134.26 14.7278 -46.6678 14.7278 -2919.3 GPRESSURE: 1145 -4011.73 -56.06 -50.3128 -54.2169 -4073.37 7.34482 -51.7249 19.8451 -2858.17 ENERGY: 1145 2531.0337 3579.7755 5727.2549 6.3571 -89676.9152 2099.5191 0.0000 0.0000 0.0000 -75732.9749 0.0000 -75732.9749 -75732.9749 0.0000 -3706.3917 -3647.7555 369451.9076 -3706.3917 -3647.7555 PRESSURE: 1146 -4105.49 -62.9614 -47.6464 -62.9614 -4176.27 17.2576 -47.6464 17.2576 -2957.08 GPRESSURE: 1146 -4015.71 -57.9175 -52.9125 -56.4217 -4082.98 9.37465 -54.1359 23.4291 -2869.27 ENERGY: 1146 2540.8518 3580.4818 5726.8324 6.3993 -89692.4332 2104.0147 0.0000 0.0000 0.0000 -75733.8532 0.0000 -75733.8532 -75733.8532 0.0000 -3746.2803 -3655.9865 369451.9076 -3746.2803 -3655.9865 PRESSURE: 1147 -4199.34 -74.1269 -49.3199 -74.1269 -4273.14 22.5127 -49.3199 22.5127 -3045.26 GPRESSURE: 1147 -4024.63 -61.6581 -58.0308 -60.8508 -4101.96 13.2089 -58.8996 30.3465 -2892.07 ENERGY: 1147 2576.1556 3586.8089 5726.1373 6.5575 -89724.1971 2114.8399 0.0000 0.0000 0.0000 -75713.6979 0.0000 -75713.6979 -75713.6979 0.0000 -3839.2468 -3672.8877 369451.9076 -3839.2468 -3672.8877 LINE MINIMIZER BRACKET: DX 0.000648958 0.00129792 DU -0.878319 20.1553 DUDX -6943.21 4241.21 26917 PRESSURE: 1148 -4089.89 -60.8611 -47.2983 -60.8611 -4159.87 16.2844 -47.2983 16.2844 -2942.24 GPRESSURE: 1148 -4014.23 -57.1667 -51.9405 -55.5373 -4079.37 8.60865 -53.2344 22.076 -2865.02 ENERGY: 1148 2536.5192 3580.0216 5726.9866 6.3804 -89686.5448 2102.2408 0.0000 0.0000 0.0000 -75734.3962 0.0000 -75734.3962 -75734.3962 0.0000 -3730.6654 -3652.8712 369451.9076 -3730.6654 -3652.8712 LINE MINIMIZER BRACKET: DX 0.000402975 0.000245982 DU -1.42134 0.543026 DUDX -6943.21 -7.65763 4241.21 LINE MINIMIZER REDUCING GRADIENT FROM 15446.9 TO 15.4469 PRESSURE: 1149 -4068.3 -68.9916 -48.4153 -68.9916 -4144.93 10.1475 -48.4153 10.1475 -2919.82 GPRESSURE: 1149 -4001.62 -63.2309 -53.2983 -60.7957 -4074.74 2.37227 -55.7391 15.8921 -2857.59 ENERGY: 1149 2528.0253 3583.0365 5726.5586 6.4300 -89691.8892 2105.7642 0.0000 0.0000 0.0000 -75742.0747 0.0000 -75742.0747 -75742.0747 0.0000 -3711.0165 -3644.6469 369451.9076 -3711.0165 -3644.6469 PRESSURE: 1150 -4050.83 -77.1379 -49.5748 -77.1379 -4133.7 4.1548 -49.5748 4.1548 -2901.14 GPRESSURE: 1150 -3989.42 -69.216 -54.7372 -65.9781 -4070.12 -3.82366 -58.3314 9.71937 -2850.45 TIMING: 1150 CPU: 159.203, 0.132358/step Wall: 159.203, 0.132358/step, 0.104783 hours remaining, 2583.960938 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: 1150 2523.6632 3587.5533 5726.1778 6.5089 -89697.5016 2109.7496 0.0000 0.0000 0.0000 -75743.8488 0.0000 -75743.8488 -75743.8488 0.0000 -3695.2254 -3636.6635 369451.9076 -3695.2254 -3636.6635 PRESSURE: 1151 -4027.67 -93.8193 -51.8242 -93.8193 -4122.36 -7.75618 -51.8242 -7.75618 -2874.73 GPRESSURE: 1151 -3965.67 -81.3115 -57.5922 -76.4693 -4060.93 -16.4453 -63.5046 -2.93247 -2836.71 ENERGY: 1151 2527.3689 3601.0920 5725.5581 6.7570 -89709.2865 2119.1642 0.0000 0.0000 0.0000 -75729.3464 0.0000 -75729.3464 -75729.3464 0.0000 -3674.9177 -3621.1014 369451.9076 -3674.9177 -3621.1014 LINE MINIMIZER BRACKET: DX 0.000692946 0.00138589 DU -1.77417 14.5025 DUDX -6844.52 1778.58 19161.2 PRESSURE: 1152 -4054.08 -75.4621 -49.3184 -75.4621 -4135.71 5.3961 -49.3184 5.3961 -2904.67 GPRESSURE: 1152 -3991.89 -67.9921 -54.422 -64.9185 -4071.07 -2.53327 -57.7787 11.0087 -2851.89 ENERGY: 1152 2524.2205 3586.5052 5726.2520 6.4903 -89696.3326 2108.8944 0.0000 0.0000 0.0000 -75743.9702 0.0000 -75743.9702 -75743.9702 0.0000 -3698.1513 -3638.2830 369451.9076 -3698.1513 -3638.2830 LINE MINIMIZER BRACKET: DX 0.000550921 0.000142024 DU -1.8955 0.121339 DUDX -6844.52 9.04493 1778.58 LINE MINIMIZER REDUCING GRADIENT FROM 18067.7 TO 18.0677 PRESSURE: 1153 -4034.83 -61.335 -45.4988 -61.335 -4106.51 5.50173 -45.4988 5.50173 -2875.77 GPRESSURE: 1153 -3997.4 -56.5902 -48.2485 -52.5658 -4063.81 -0.786093 -53.197 12.3063 -2850.94 ENERGY: 1153 2515.5292 3595.3645 5725.8088 6.5451 -89707.8507 2112.7438 0.0000 0.0000 0.0000 -75751.8592 0.0000 -75751.8592 -75751.8592 0.0000 -3672.3716 -3637.3836 369451.9076 -3672.3716 -3637.3836 PRESSURE: 1154 -4020.29 -47.3146 -41.5118 -47.3146 -4081.67 5.67802 -41.5118 5.67802 -2851.08 GPRESSURE: 1154 -4003.44 -45.2362 -41.929 -40.2532 -4056.72 0.846464 -48.4832 13.4555 -2850.25 ENERGY: 1154 2511.7490 3605.9015 5725.4138 6.6115 -89719.6415 2117.1196 0.0000 0.0000 0.0000 -75752.8461 0.0000 -75752.8461 -75752.8461 0.0000 -3651.0105 -3636.8017 369451.9076 -3651.0105 -3636.8017 PRESSURE: 1155 -4005.02 -19.664 -33.3526 -19.664 -4044.31 6.26344 -33.3526 6.26344 -2814.77 GPRESSURE: 1155 -4016.72 -22.7728 -29.0839 -15.8223 -4042.39 3.78922 -38.9289 15.3613 -2850.05 ENERGY: 1155 2518.9543 3632.0168 5724.7695 6.7790 -89743.9256 2127.5260 0.0000 0.0000 0.0000 -75733.8801 0.0000 -75733.8801 -75733.8801 0.0000 -3621.3620 -3636.3871 369451.9076 -3621.3620 -3636.3871 LINE MINIMIZER BRACKET: DX 0.00063017 0.00126034 DU -0.986834 18.966 DUDX -7079 3936.09 26154.9 PRESSURE: 1156 -4024.96 -52.293 -42.9458 -52.293 -4090.07 5.6432 -42.9458 5.6432 -2859.42 GPRESSURE: 1156 -4001.23 -49.2669 -44.1921 -44.6288 -4059.26 0.313016 -50.1757 13.0985 -2850.45 ENERGY: 1156 2512.5370 3601.9397 5725.5495 6.5864 -89715.3970 2115.4929 0.0000 0.0000 0.0000 -75753.2914 0.0000 -75753.2914 -75753.2914 0.0000 -3658.1491 -3636.9781 369451.9076 -3658.1491 -3636.9781 LINE MINIMIZER BRACKET: DX 0.000404764 0.000225407 DU -1.43218 0.445347 DUDX -7079 -8.76042 3936.09 LINE MINIMIZER REDUCING GRADIENT FROM 18363.7 TO 18.3637 PRESSURE: 1157 -3994.72 -60.4346 -48.9773 -60.4346 -4075.33 8.88916 -48.9773 8.88916 -2841.19 GPRESSURE: 1157 -3986.79 -60.7926 -47.4703 -55.395 -4060.43 5.04366 -54.4712 17.4052 -2847.32 ENERGY: 1157 2511.4535 3613.4281 5725.1413 6.5479 -89737.9815 2120.0001 0.0000 0.0000 0.0000 -75761.4105 0.0000 -75761.4105 -75761.4105 0.0000 -3637.0822 -3631.5158 369451.9076 -3637.0822 -3631.5158 PRESSURE: 1158 -3969.06 -68.6038 -54.881 -68.6038 -4064.88 12.1475 -54.881 12.1475 -2827.28 GPRESSURE: 1158 -3972.68 -72.3143 -50.6597 -66.1388 -4061.62 9.6228 -58.7176 21.5494 -2844.46 ENERGY: 1158 2515.0558 3626.4014 5724.7780 6.5163 -89760.8313 2125.0179 0.0000 0.0000 0.0000 -75763.0619 0.0000 -75763.0619 -75763.0619 0.0000 -3620.4053 -3626.2512 369451.9076 -3620.4053 -3626.2512 PRESSURE: 1159 -3931.31 -85.3267 -66.0822 -85.3267 -4056.84 18.6242 -66.0822 18.6242 -2812.07 GPRESSURE: 1159 -3945.27 -95.6192 -56.4928 -87.8723 -4064.12 18.2779 -66.7691 29.2875 -2839.15 ENERGY: 1159 2536.3741 3656.8186 5724.1858 6.4733 -89807.2474 2136.6679 0.0000 0.0000 0.0000 -75746.7277 0.0000 -75746.7277 -75746.7277 0.0000 -3600.0726 -3616.1791 369451.9076 -3600.0726 -3616.1791 LINE MINIMIZER BRACKET: DX 0.000620688 0.00124138 DU -1.65142 16.3342 DUDX -7941.73 2521.9 23684.5 PRESSURE: 1160 -3974.89 -66.6304 -53.4437 -66.6304 -4067.07 11.3781 -53.4437 11.3781 -2830.31 GPRESSURE: 1160 -3976.09 -69.5289 -49.8823 -63.5442 -4061.37 8.54439 -57.6755 20.58 -2845.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160 2513.7476 3623.1080 5724.8623 6.5233 -89755.2742 2123.7490 0.0000 0.0000 0.0000 -75763.2840 0.0000 -75763.2840 -75763.2840 0.0000 -3624.0880 -3627.5437 369451.9076 -3624.0880 -3627.5437 LINE MINIMIZER BRACKET: DX 0.00046967 0.000151019 DU -1.87342 0.222006 DUDX -7941.73 -29.4129 2521.9 PRESSURE: 1161 -3974.31 -66.8224 -53.5824 -66.8224 -4066.82 11.4631 -53.5824 11.4631 -2830 GPRESSURE: 1161 -3975.77 -69.8028 -49.9547 -63.7984 -4061.38 8.66104 -57.7742 20.685 -2845.11 ENERGY: 1161 2513.8660 3623.4334 5724.8537 6.5226 -89755.8344 2123.8745 0.0000 0.0000 0.0000 -75763.2843 0.0000 -75763.2843 -75763.2843 0.0000 -3623.7135 -3627.4197 369451.9076 -3623.7135 -3627.4197 LINE MINIMIZER BRACKET: DX 1.51019e-05 0.000135917 DU -0.000321587 0.222328 DUDX -29.4129 225.608 2521.9 PRESSURE: 1162 -3974.57 -66.7356 -53.5203 -66.7356 -4066.94 11.4252 -53.5203 11.4252 -2830.14 GPRESSURE: 1162 -3975.91 -69.6785 -49.9229 -63.6829 -4061.38 8.60833 -57.7307 20.6378 -2845.14 ENERGY: 1162 2513.8116 3623.2846 5724.8576 6.5229 -89755.5772 2123.8171 0.0000 0.0000 0.0000 -75763.2834 0.0000 -75763.2834 -75763.2834 0.0000 -3623.8830 -3627.4751 369451.9076 -3623.8830 -3627.4751 LINE MINIMIZER BRACKET: DX 6.89969e-06 0.000135917 DU -0.000877846 0.222328 DUDX 108.986 225.608 2521.9 PRESSURE: 1163 -3974.31 -66.8224 -53.5824 -66.8224 -4066.82 11.4631 -53.5824 11.4631 -2830 GPRESSURE: 1163 -3975.77 -69.8028 -49.9547 -63.7984 -4061.38 8.66103 -57.7742 20.685 -2845.11 ENERGY: 1163 2513.8660 3623.4334 5724.8537 6.5226 -89755.8344 2123.8745 0.0000 0.0000 0.0000 -75763.2843 0.0000 -75763.2843 -75763.2843 0.0000 -3623.7135 -3627.4197 369451.9076 -3623.7135 -3627.4197 LINE MINIMIZER REDUCING GRADIENT FROM 17911.4 TO 17.9114 PRESSURE: 1164 -3960.88 -66.8631 -53.0812 -66.8631 -4047.42 4.4797 -53.0812 4.4797 -2816.64 GPRESSURE: 1164 -3972.73 -68.5075 -50.0738 -62.6877 -4056.92 1.50093 -57.645 12.7013 -2838.66 ENERGY: 1164 2512.9919 3631.3852 5724.3917 6.4458 -89775.8154 2129.5150 0.0000 0.0000 0.0000 -75771.0859 0.0000 -75771.0859 -75771.0859 0.0000 -3608.3144 -3622.7672 369451.9076 -3608.3144 -3622.7672 PRESSURE: 1165 -3951.83 -67.0393 -52.2557 -67.0393 -4032.22 -2.40967 -52.2557 -2.40967 -2807.59 GPRESSURE: 1165 -3969.94 -67.2853 -49.8664 -61.653 -4052.52 -5.6932 -57.2 4.6721 -2832.6 ENERGY: 1165 2516.7757 3640.8194 5723.9769 6.3971 -89796.0271 2135.6401 0.0000 0.0000 0.0000 -75772.4180 0.0000 -75772.4180 -75772.4180 0.0000 -3597.2166 -3618.3556 369451.9076 -3597.2166 -3618.3556 PRESSURE: 1166 -3947.2 -67.4028 -50.2213 -67.4028 -4014.64 -16.0119 -50.2213 -16.0119 -2802.62 GPRESSURE: 1166 -3965.36 -64.7479 -48.9747 -59.4309 -4044.21 -20.2818 -55.927 -11.6153 -2821.81 ENERGY: 1166 2538.3562 3664.1420 5723.2894 6.3823 -89837.4275 2149.4345 0.0000 0.0000 0.0000 -75755.8231 0.0000 -75755.8231 -75755.8231 0.0000 -3588.1531 -3610.4610 369451.9076 -3588.1531 -3610.4610 LINE MINIMIZER BRACKET: DX 0.000617701 0.0012354 DU -1.33212 16.5949 DUDX -7492.85 2959.28 24077 PRESSURE: 1167 -3953.93 -66.9752 -52.5249 -66.9752 -4036.18 -0.446863 -52.5249 -0.446863 -2809.72 GPRESSURE: 1167 -3970.65 -67.6311 -49.9591 -61.9475 -4053.78 -3.63222 -57.3577 6.97748 -2834.26 ENERGY: 1167 2515.2024 3637.9383 5724.0920 6.4083 -89790.1169 2133.8175 0.0000 0.0000 0.0000 -75772.6583 0.0000 -75772.6583 -75772.6583 0.0000 -3599.9426 -3619.5663 369451.9076 -3599.9426 -3619.5663 LINE MINIMIZER BRACKET: DX 0.000439046 0.000178655 DU -1.57245 0.240324 DUDX -7492.85 -68.9648 2959.28 PRESSURE: 1168 -3953.72 -66.9759 -52.495 -66.9759 -4035.79 -0.632471 -52.495 -0.632471 -2809.49 GPRESSURE: 1168 -3970.59 -67.5904 -49.9467 -61.9127 -4053.67 -3.82792 -57.3392 6.7582 -2834.1 ENERGY: 1168 2515.3422 3638.2209 5724.0803 6.4071 -89790.7176 2133.9979 0.0000 0.0000 0.0000 -75772.6693 0.0000 -75772.6693 -75772.6693 0.0000 -3599.6649 -3619.4547 369451.9076 -3599.6649 -3619.4547 LINE MINIMIZER BRACKET: DX 1.78655e-05 0.000160789 DU -0.0109469 0.251271 DUDX -68.9648 233.6 2959.28 PRESSURE: 1169 -3953.74 -66.98 -52.5021 -66.98 -4035.84 -0.604714 -52.5021 -0.604714 -2809.52 GPRESSURE: 1169 -3970.59 -67.5999 -49.9513 -61.9215 -4053.69 -3.79884 -57.3447 6.79061 -2834.12 ENERGY: 1169 2515.3227 3638.1818 5724.0819 6.4072 -89790.6321 2133.9730 0.0000 0.0000 0.0000 -75772.6655 0.0000 -75772.6655 -75772.6655 0.0000 -3599.7004 -3619.4674 369451.9076 -3599.7004 -3619.4674 LINE MINIMIZER BRACKET: DX 2.46555e-06 0.000160789 DU -0.00377978 0.251271 DUDX 191.839 233.6 2959.28 PRESSURE: 1170 -3953.72 -66.9759 -52.495 -66.9759 -4035.79 -0.632472 -52.495 -0.632472 -2809.49 GPRESSURE: 1170 -3970.59 -67.5904 -49.9467 -61.9127 -4053.67 -3.82792 -57.3392 6.7582 -2834.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170 2515.3422 3638.2209 5724.0803 6.4071 -89790.7176 2133.9979 0.0000 0.0000 0.0000 -75772.6693 0.0000 -75772.6693 -75772.6693 0.0000 -3599.6649 -3619.4547 369451.9076 -3599.6649 -3619.4547 LINE MINIMIZER REDUCING GRADIENT FROM 16304.9 TO 16.3049 PRESSURE: 1171 -3932.42 -63.2542 -49.2482 -63.2542 -4004.53 4.67919 -49.2482 4.67919 -2785.98 GPRESSURE: 1171 -3965.34 -62.3213 -48.682 -57.467 -4041.36 2.1646 -54.4891 11.1305 -2822.33 ENERGY: 1171 2508.9432 3637.1220 5723.6090 6.3772 -89796.2202 2139.5780 0.0000 0.0000 0.0000 -75780.5907 0.0000 -75780.5907 -75780.5907 0.0000 -3574.3090 -3609.6742 369451.9076 -3574.3090 -3609.6742 PRESSURE: 1172 -3914.96 -59.4404 -45.9148 -59.4404 -3976.96 10.0254 -45.9148 10.0254 -2766.26 GPRESSURE: 1172 -3960.1 -56.9206 -47.3063 -52.8749 -4029.01 8.11907 -51.546 15.469 -2810.84 ENERGY: 1172 2506.1250 3637.2800 5723.1779 6.3709 -89801.8998 2145.5927 0.0000 0.0000 0.0000 -75783.3533 0.0000 -75783.3533 -75783.3533 0.0000 -3552.7260 -3599.9824 369451.9076 -3552.7260 -3599.9824 PRESSURE: 1173 -3892.16 -52.1896 -39.1673 -52.1896 -3932.98 20.7463 -39.1673 20.7463 -2737.69 GPRESSURE: 1173 -3950.27 -46.4009 -44.3522 -43.9222 -4004.36 19.8315 -45.5398 23.9498 -2788.12 ENERGY: 1173 2511.2423 3641.3782 5722.4370 6.4290 -89813.9163 2159.0066 0.0000 0.0000 0.0000 -75773.4232 0.0000 -75773.4232 -75773.4232 0.0000 -3520.9450 -3580.9170 369451.9076 -3520.9450 -3580.9170 LINE MINIMIZER BRACKET: DX 0.000639307 0.00127861 DU -2.7626 9.9301 DUDX -8306.54 -282.21 15925.1 PRESSURE: 1174 -3911.95 -58.7251 -45.249 -58.7251 -3971.88 11.0884 -45.249 11.0884 -2762.76 GPRESSURE: 1174 -3959.07 -55.8869 -47.0273 -52.0008 -4026.54 9.29326 -50.9588 16.3229 -2808.56 ENERGY: 1174 2505.9908 3637.4626 5723.0966 6.3725 -89803.0594 2146.8494 0.0000 0.0000 0.0000 -75783.2875 0.0000 -75783.2875 -75783.2875 0.0000 -3548.8633 -3598.0553 369451.9076 -3548.8633 -3598.0553 LINE MINIMIZER BRACKET: DX 0.000639307 0.000127861 DU -2.7626 0.0658475 DUDX -8306.54 -282.21 1327.3 PRESSURE: 1175 -3914.4 -59.3273 -45.7997 -59.3273 -3976.05 10.2151 -45.7997 10.2151 -2765.64 GPRESSURE: 1175 -3959.91 -56.7512 -47.2597 -52.7356 -4028.58 8.32986 -51.4445 15.6215 -2810.44 ENERGY: 1175 2506.0908 3637.3086 5723.1634 6.3711 -89802.1035 2145.8138 0.0000 0.0000 0.0000 -75783.3557 0.0000 -75783.3557 -75783.3557 0.0000 -3552.0303 -3599.6407 369451.9076 -3552.0303 -3599.6407 LINE MINIMIZER BRACKET: DX 2.26315e-05 0.00010523 DU -0.00239779 0.0682453 DUDX -282.21 2.76099 1327.3 LINE MINIMIZER REDUCING GRADIENT FROM 17544.2 TO 17.5442 PRESSURE: 1176 -3901.71 -65.4861 -51.5575 -65.4861 -3974.74 13.5856 -51.5575 13.5856 -2762.01 GPRESSURE: 1176 -3948.93 -66.063 -53.4645 -61.3561 -4025.47 12.1639 -56.2009 18.2248 -2801.21 ENERGY: 1176 2505.8667 3629.5293 5722.6466 6.3707 -89807.4399 2151.3878 0.0000 0.0000 0.0000 -75791.6388 0.0000 -75791.6388 -75791.6388 0.0000 -3546.1540 -3591.8692 369451.9076 -3546.1540 -3591.8692 PRESSURE: 1177 -3893.05 -71.4024 -57.3371 -71.4024 -3977.2 17.014 -57.3371 17.014 -2761.97 GPRESSURE: 1177 -3938.09 -75.1474 -59.6135 -69.7684 -4022.35 15.9503 -60.9225 20.7569 -2791.98 ENERGY: 1177 2509.2832 3622.9310 5722.1623 6.3741 -89812.8929 2157.4036 0.0000 0.0000 0.0000 -75794.7386 0.0000 -75794.7386 -75794.7386 0.0000 -3544.0696 -3584.1368 369451.9076 -3544.0696 -3584.1368 PRESSURE: 1178 -3888.25 -83.0478 -69.0322 -83.0478 -3993.39 23.8654 -69.0322 23.8654 -2773.18 GPRESSURE: 1178 -3917.24 -93.2207 -71.7907 -86.512 -4016.09 23.1999 -70.3167 25.408 -2773.97 ENERGY: 1178 2527.1484 3613.2754 5721.2915 6.3925 -89824.5265 2170.8540 0.0000 0.0000 0.0000 -75785.5647 0.0000 -75785.5647 -75785.5647 0.0000 -3551.6070 -3569.0990 369451.9076 -3551.6070 -3569.0990 LINE MINIMIZER BRACKET: DX 0.000611998 0.001224 DU -3.09979 9.17396 DUDX -9279.75 -950.532 16000.2 PRESSURE: 1179 -3891.82 -72.5827 -58.5283 -72.5827 -3978.12 17.692 -58.5283 17.692 -2762.39 GPRESSURE: 1179 -3935.95 -76.966 -60.8661 -71.4526 -4021.71 16.6884 -61.8946 21.2372 -2790.13 ENERGY: 1179 2510.4054 3621.7530 5722.0693 6.3753 -89814.0008 2158.6617 0.0000 0.0000 0.0000 -75794.7360 0.0000 -75794.7360 -75794.7360 0.0000 -3544.1097 -3582.5968 369451.9076 -3544.1097 -3582.5968 LINE MINIMIZER BRACKET: DX 0.000611998 0.0001224 DU -3.09979 0.00260578 DUDX -9279.75 -950.532 725.237 PRESSURE: 1180 -3892.41 -71.9828 -57.9254 -71.9828 -3977.62 17.3493 -57.9254 17.3493 -2762.15 GPRESSURE: 1180 -3937.03 -76.0396 -60.2315 -70.5945 -4022.03 16.3161 -61.4036 20.9968 -2791.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180 2509.8137 3622.3490 5722.1166 6.3747 -89813.4258 2158.0165 0.0000 0.0000 0.0000 -75794.7552 0.0000 -75794.7552 -75794.7552 0.0000 -3544.0616 -3583.3755 369451.9076 -3544.0616 -3583.3755 LINE MINIMIZER BRACKET: DX 5.98592e-05 6.25405e-05 DU -0.0165456 0.0191514 DUDX -950.532 -131.346 725.237 PRESSURE: 1181 -3892.31 -72.0746 -58.0182 -72.0746 -3977.69 17.407 -58.0182 17.407 -2762.18 GPRESSURE: 1181 -3936.85 -76.1809 -60.3291 -70.7256 -4021.97 16.3785 -61.4798 21.0392 -2790.93 ENERGY: 1181 2509.9001 3622.2588 5722.1095 6.3748 -89813.5051 2158.1131 0.0000 0.0000 0.0000 -75794.7488 0.0000 -75794.7488 -75794.7488 0.0000 -3544.0590 -3583.2510 369451.9076 -3544.0590 -3583.2510 LINE MINIMIZER BRACKET: DX 5.98592e-05 9.38645e-06 DU -0.0165456 0.0063416 DUDX -950.532 -131.346 -3.0742 PRESSURE: 1182 -3892.41 -71.9828 -57.9254 -71.9828 -3977.62 17.3493 -57.9254 17.3493 -2762.15 GPRESSURE: 1182 -3937.03 -76.0396 -60.2315 -70.5945 -4022.03 16.3161 -61.4036 20.9968 -2791.07 ENERGY: 1182 2509.8137 3622.3490 5722.1166 6.3747 -89813.4258 2158.0165 0.0000 0.0000 0.0000 -75794.7552 0.0000 -75794.7552 -75794.7552 0.0000 -3544.0616 -3583.3755 369451.9076 -3544.0616 -3583.3755 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 24792.5 TO 24.7925 PRESSURE: 1183 -4234.7 85.1534 -21.8141 85.1534 -4207.75 -58.7543 -21.8141 -58.7543 -3012.09 GPRESSURE: 1183 -4150.3 84.7105 -20.5232 94.7764 -4128.01 -61.5016 -31.3846 -54.9627 -2959.63 ENERGY: 1183 2849.6006 3649.4220 5721.6384 6.7585 -89854.4022 2157.4677 0.0000 0.0000 0.0000 -75469.5150 0.0000 -75469.5150 -75469.5150 0.0000 -3818.1799 -3745.9799 369451.9076 -3818.1799 -3745.9799 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 325.24 DUDX -24792.5 -24792.5 183549 PRESSURE: 1184 -3925.81 -54.687 -54.8347 -54.687 -4000.31 8.33103 -54.8347 8.33103 -2786.26 GPRESSURE: 1184 -3956.22 -58.3495 -56.6978 -52.372 -4031.01 7.1509 -59.0695 12.0693 -2806.56 ENERGY: 1184 2512.7217 3618.9006 5721.9955 6.3764 -89818.3258 2157.5260 0.0000 0.0000 0.0000 -75800.8057 0.0000 -75800.8057 -75800.8057 0.0000 -3570.7915 -3597.9300 369451.9076 -3570.7915 -3597.9300 LINE MINIMIZER BRACKET: DX 0.0004873 0.0036087 DU -6.05048 331.291 DUDX -24792.5 19.8716 183549 LINE MINIMIZER REDUCING GRADIENT FROM 11508 TO 11.508 PRESSURE: 1185 -3948.45 -61.3317 -57.7714 -61.3317 -4025.93 5.37835 -57.7714 5.37835 -2804.5 GPRESSURE: 1185 -3957.82 -64.2882 -58.2238 -58.4894 -4037.62 4.24455 -62.0384 9.54735 -2813.83 ENERGY: 1185 2517.4022 3613.7074 5721.8719 6.3888 -89822.6726 2156.6857 0.0000 0.0000 0.0000 -75806.6167 0.0000 -75806.6167 -75806.6167 0.0000 -3592.9610 -3603.0888 369451.9076 -3592.9610 -3603.0888 PRESSURE: 1186 -3971.96 -68.0046 -60.7364 -68.0046 -4052.23 2.36623 -60.7364 2.36623 -2823.47 GPRESSURE: 1186 -3959.75 -70.2389 -59.7786 -64.6099 -4044.37 1.28492 -65.0271 6.96477 -2821.33 ENERGY: 1186 2524.2825 3609.7271 5721.7795 6.4318 -89827.0739 2155.9422 0.0000 0.0000 0.0000 -75808.9108 0.0000 -75808.9108 -75808.9108 0.0000 -3615.8850 -3608.4827 369451.9076 -3615.8850 -3608.4827 PRESSURE: 1187 -4021.29 -81.3909 -66.6757 -81.3909 -4106.56 -3.61621 -66.6757 -3.61621 -2863.51 GPRESSURE: 1187 -3964.23 -82.1344 -62.8931 -76.8215 -4058.08 -4.59708 -70.9823 1.84147 -2837.01 ENERGY: 1187 2544.6384 3605.4070 5721.6887 6.6092 -89835.8395 2154.7431 0.0000 0.0000 0.0000 -75802.7531 0.0000 -75802.7531 -75802.7531 0.0000 -3663.7887 -3619.7718 369451.9076 -3663.7887 -3619.7718 LINE MINIMIZER BRACKET: DX 0.00066197 0.00132394 DU -2.29411 6.15766 DUDX -6119.39 -733.028 10034.5 PRESSURE: 1188 -3976.74 -69.3369 -61.3294 -69.3369 -4057.54 1.77747 -61.3294 1.77747 -2827.34 GPRESSURE: 1188 -3960.14 -71.4253 -60.0886 -65.829 -4045.72 0.706253 -65.6226 6.46148 -2822.86 ENERGY: 1188 2525.9225 3609.0766 5721.7648 6.4441 -89827.9423 2155.8050 0.0000 0.0000 0.0000 -75808.9293 0.0000 -75808.9293 -75808.9293 0.0000 -3620.5413 -3609.5704 369451.9076 -3620.5413 -3609.5704 LINE MINIMIZER BRACKET: DX 0.000132394 0.00119155 DU -0.0185834 6.17624 DUDX -733.028 344.024 10034.5 PRESSURE: 1189 -3975.03 -68.8646 -61.1169 -68.8646 -4055.65 1.98185 -61.1169 1.98185 -2825.96 GPRESSURE: 1189 -3959.99 -71.0047 -59.9764 -65.3972 -4045.24 0.906783 -65.4093 6.63557 -2822.31 ENERGY: 1189 2525.3300 3609.3020 5721.7699 6.4396 -89827.6298 2155.8533 0.0000 0.0000 0.0000 -75808.9349 0.0000 -75808.9349 -75808.9349 0.0000 -3618.8803 -3609.1791 369451.9076 -3618.8803 -3609.1791 LINE MINIMIZER BRACKET: DX 8.53793e-05 4.70147e-05 DU -0.0241736 0.00559028 DUDX -733.028 -38.4411 344.024 PRESSURE: 1190 -3975.24 -68.9221 -61.1427 -68.9221 -4055.88 1.95635 -61.1427 1.95635 -2826.12 GPRESSURE: 1190 -3960.01 -71.0558 -59.99 -65.45 -4045.29 0.881647 -65.4353 6.61376 -2822.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190 2525.4018 3609.2742 5721.7693 6.4401 -89827.6664 2155.8474 0.0000 0.0000 0.0000 -75808.9337 0.0000 -75808.9337 -75808.9337 0.0000 -3619.0813 -3609.2252 369451.9076 -3619.0813 -3609.2252 LINE MINIMIZER BRACKET: DX 8.53793e-05 5.74306e-06 DU -0.0241736 0.00126828 DUDX -733.028 -38.4411 8.27796 LINE MINIMIZER REDUCING GRADIENT FROM 12311.5 TO 12.3115 PRESSURE: 1191 -3984 -67.5121 -60.6583 -67.5121 -4064.91 7.78357 -60.6583 7.78357 -2830.94 GPRESSURE: 1191 -3960.8 -69.4544 -59.5383 -64.1908 -4046.01 6.32741 -64.6438 12.1964 -2823.45 ENERGY: 1191 2523.6197 3605.4738 5721.6660 6.4854 -89826.0308 2155.0555 0.0000 0.0000 0.0000 -75813.7304 0.0000 -75813.7304 -75813.7304 0.0000 -3626.6183 -3610.0839 369451.9076 -3626.6183 -3610.0839 PRESSURE: 1192 -3993.21 -66.0593 -60.1411 -66.0593 -4074.36 13.634 -60.1411 13.634 -2836.17 GPRESSURE: 1192 -3961.63 -67.809 -59.0691 -62.8896 -4046.74 11.7666 -63.8319 17.7698 -2824.53 ENERGY: 1192 2523.2405 3602.2000 5721.5768 6.5422 -89824.3474 2154.3695 0.0000 0.0000 0.0000 -75816.4184 0.0000 -75816.4184 -75816.4184 0.0000 -3634.5801 -3610.9679 369451.9076 -3634.5801 -3610.9679 PRESSURE: 1193 -4013.25 -63.1464 -58.9456 -63.1464 -4094.63 25.4766 -58.9456 25.4766 -2848.07 GPRESSURE: 1193 -3963.73 -64.5003 -58.0066 -60.2748 -4048.35 22.6939 -62.0927 28.9605 -2826.97 ENERGY: 1193 2526.6889 3597.2337 5721.4405 6.6910 -89821.0319 2153.3132 0.0000 0.0000 0.0000 -75815.6645 0.0000 -75815.6645 -75815.6645 0.0000 -3651.9834 -3613.0183 369451.9076 -3651.9834 -3613.0183 LINE MINIMIZER BRACKET: DX 0.000472191 0.000944382 DU -2.68797 0.753893 DUDX -7952.45 -3594.71 5118.66 PRESSURE: 1194 -4001.16 -64.8742 -59.6833 -64.8742 -4082.49 18.4473 -59.6833 18.4473 -2840.8 GPRESSURE: 1194 -3962.44 -66.4614 -58.6607 -61.8263 -4047.43 16.2194 -63.1448 22.3309 -2825.48 ENERGY: 1194 2523.9735 3599.9131 5721.5143 6.5975 -89823.0039 2153.8866 0.0000 0.0000 0.0000 -75817.1189 0.0000 -75817.1189 -75817.1189 0.0000 -3641.4841 -3611.7837 369451.9076 -3641.4841 -3611.7837 LINE MINIMIZER BRACKET: DX 0.000386385 0.000557997 DU -0.700563 1.45446 DUDX -3594.71 -29.5458 5118.66 PRESSURE: 1195 -4002.37 -64.7091 -59.6038 -64.7091 -4083.67 19.1484 -59.6038 19.1484 -2841.5 GPRESSURE: 1195 -3962.59 -66.2737 -58.5886 -61.6794 -4047.52 16.8675 -63.0318 22.994 -2825.63 ENERGY: 1195 2524.1569 3599.6120 5721.5060 6.6061 -89822.8171 2153.8227 0.0000 0.0000 0.0000 -75817.1134 0.0000 -75817.1134 -75817.1134 0.0000 -3642.5151 -3611.9134 369451.9076 -3642.5151 -3611.9134 LINE MINIMIZER BRACKET: DX 0.000386385 5.57997e-05 DU -0.700563 0.00551292 DUDX -3594.71 -29.5458 485.284 PRESSURE: 1196 -4001.31 -64.8519 -59.6739 -64.8519 -4082.63 18.5282 -59.6739 18.5282 -2840.88 GPRESSURE: 1196 -3962.46 -66.4366 -58.6521 -61.8059 -4047.44 16.2941 -63.1318 22.4075 -2825.5 ENERGY: 1196 2523.9936 3599.8780 5721.5133 6.5984 -89822.9863 2153.8792 0.0000 0.0000 0.0000 -75817.1237 0.0000 -75817.1237 -75817.1237 0.0000 -3641.6066 -3611.8026 369451.9076 -3641.6066 -3611.8026 LINE MINIMIZER BRACKET: DX 6.42277e-06 4.9377e-05 DU -0.00476965 0.0102826 DUDX -29.5458 29.7219 485.284 PRESSURE: 1197 -4001.29 -64.8535 -59.6751 -64.8535 -4082.61 18.5192 -59.6751 18.5192 -2840.87 GPRESSURE: 1197 -3962.46 -66.4385 -58.6533 -61.8074 -4047.44 16.2857 -63.1333 22.3989 -2825.5 ENERGY: 1197 2523.9916 3599.8815 5721.5134 6.5983 -89822.9879 2153.8799 0.0000 0.0000 0.0000 -75817.1230 0.0000 -75817.1230 -75817.1230 0.0000 -3641.5941 -3611.8005 369451.9076 -3641.5941 -3611.8005 LINE MINIMIZER BRACKET: DX 6.42277e-07 4.9377e-05 DU -0.000661672 0.0102826 DUDX 23.7976 29.7219 485.284 PRESSURE: 1198 -4001.31 -64.8519 -59.6739 -64.8519 -4082.63 18.5282 -59.6739 18.5282 -2840.88 GPRESSURE: 1198 -3962.46 -66.4366 -58.6521 -61.8059 -4047.44 16.2941 -63.1318 22.4075 -2825.5 ENERGY: 1198 2523.9936 3599.8780 5721.5133 6.5984 -89822.9863 2153.8792 0.0000 0.0000 0.0000 -75817.1237 0.0000 -75817.1237 -75817.1237 0.0000 -3641.6066 -3611.8026 369451.9076 -3641.6066 -3611.8026 LINE MINIMIZER REDUCING GRADIENT FROM 18007.1 TO 18.0071 PRESSURE: 1199 -4009.7 -63.3431 -59.0161 -63.3431 -4088.41 16.294 -59.0161 16.294 -2844.21 GPRESSURE: 1199 -3966.7 -64.4136 -58.941 -60.0333 -4047.42 12.9911 -62.559 19.2584 -2823.02 ENERGY: 1199 2522.2306 3597.0890 5721.3931 6.6191 -89824.1289 2153.9623 0.0000 0.0000 0.0000 -75822.8346 0.0000 -75822.8346 -75822.8346 0.0000 -3647.4386 -3612.3810 369451.9076 -3647.4386 -3612.3810 PRESSURE: 1200 -4018.65 -61.7965 -58.305 -61.7965 -4094.86 14.0682 -58.305 14.0682 -2848.14 GPRESSURE: 1200 -3970.91 -62.3302 -59.1905 -58.2085 -4047.43 9.65949 -61.9486 16.0808 -2820.55 TIMING: 1200 CPU: 166.087, 0.137687/step Wall: 166.087, 0.137687/step, 0.10709 hours remaining, 2583.839844 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 2521.7030 3594.7466 5721.2826 6.6414 -89825.3053 2154.2137 0.0000 0.0000 0.0000 -75826.7180 0.0000 -75826.7180 -75826.7180 0.0000 -3653.8834 -3612.9637 369451.9076 -3653.8834 -3612.9637 PRESSURE: 1201 -4038.43 -58.8258 -56.7334 -58.8258 -4109.29 9.68411 -56.7334 9.68411 -2857.81 GPRESSURE: 1201 -3979.38 -58.2305 -59.583 -54.6426 -4047.15 2.96509 -60.6285 9.684 -2815.61 ENERGY: 1201 2524.3631 3591.3976 5721.0909 6.6908 -89827.6569 2155.2177 0.0000 0.0000 0.0000 -75828.8968 0.0000 -75828.8968 -75828.8968 0.0000 -3668.5068 -3614.0484 369451.9076 -3668.5068 -3614.0484 PRESSURE: 1202 -4085.19 -52.8936 -52.814 -52.8936 -4144.78 1.03183 -52.814 1.03183 -2884.22 GPRESSURE: 1202 -3996.3 -49.7693 -59.7892 -47.3106 -4045.85 -10.6972 -57.4337 -3.3996 -2805.61 ENERGY: 1202 2544.6341 3590.0196 5720.8242 6.8094 -89832.3732 2159.2120 0.0000 0.0000 0.0000 -75810.8738 0.0000 -75810.8738 -75810.8738 0.0000 -3704.7313 -3615.9190 369451.9076 -3704.7313 -3615.9190 LINE MINIMIZER BRACKET: DX 0.000739057 0.00147811 DU -2.17881 18.023 DUDX -7963.6 2087.61 22262.2 PRESSURE: 1203 -4034.14 -59.4177 -57.0794 -59.4177 -4106.11 10.5897 -57.0794 10.5897 -2855.62 GPRESSURE: 1203 -3977.64 -59.0646 -59.5182 -55.364 -4047.23 4.36021 -60.9159 11.0189 -2816.65 ENERGY: 1203 2523.4040 3591.9457 5721.1274 6.6800 -89827.1744 2154.9549 0.0000 0.0000 0.0000 -75829.0624 0.0000 -75829.0624 -75829.0624 0.0000 -3665.2905 -3613.8383 369451.9076 -3665.2905 -3613.8383 LINE MINIMIZER BRACKET: DX 0.000585865 0.000153193 DU -2.34441 0.1656 DUDX -7963.6 2.95006 2087.61 LINE MINIMIZER REDUCING GRADIENT FROM 21512.5 TO 21.5125 PRESSURE: 1204 -4042.36 -67.6836 -62.0739 -67.6836 -4132.51 12.0635 -62.0739 12.0635 -2875.4 GPRESSURE: 1204 -3979.97 -66.6861 -66.2864 -63.6577 -4066.9 5.95753 -65.3656 12.7034 -2823.96 ENERGY: 1204 2528.5789 3591.7870 5720.8238 6.5695 -89844.6315 2157.7307 0.0000 0.0000 0.0000 -75839.1416 0.0000 -75839.1416 -75839.1416 0.0000 -3683.4246 -3623.6108 369451.9076 -3683.4246 -3623.6108 PRESSURE: 1205 -4053.77 -76.037 -66.9331 -76.037 -4161.76 13.5288 -66.9331 13.5288 -2898.03 GPRESSURE: 1205 -3982.46 -74.2641 -72.919 -71.9229 -4086.26 7.3859 -69.6828 14.2082 -2831.06 ENERGY: 1205 2539.9430 3593.6082 5720.5644 6.4819 -89862.0807 2161.3982 0.0000 0.0000 0.0000 -75840.0851 0.0000 -75840.0851 -75840.0851 0.0000 -3704.5186 -3633.2595 369451.9076 -3704.5186 -3633.2595 PRESSURE: 1206 -4086.17 -93.6065 -76.1207 -93.6065 -4228.85 16.5275 -76.1207 16.5275 -2952.3 GPRESSURE: 1206 -3987.88 -89.8322 -85.7109 -88.9017 -4124.16 9.84665 -77.8391 16.7792 -2845.08 ENERGY: 1206 2581.3061 3603.1804 5720.1774 6.3744 -89897.1106 2171.3837 0.0000 0.0000 0.0000 -75814.6886 0.0000 -75814.6886 -75814.6886 0.0000 -3755.7748 -3652.3756 369451.9076 -3755.7748 -3652.3756 LINE MINIMIZER BRACKET: DX 0.000680904 0.00136181 DU -0.943478 25.3964 DUDX -8142.7 5223.12 32030.6 PRESSURE: 1207 -4048.89 -72.7027 -65.0474 -72.7027 -4149.87 12.929 -65.0474 12.929 -2888.71 GPRESSURE: 1207 -3981.47 -71.2541 -70.3319 -68.6399 -4078.65 6.81831 -68.0083 13.6142 -2828.25 ENERGY: 1207 2534.7120 3592.6521 5720.6616 6.5138 -89855.1811 2159.8429 0.0000 0.0000 0.0000 -75840.7987 0.0000 -75840.7987 -75840.7987 0.0000 -3695.8234 -3629.4550 369451.9076 -3695.8234 -3629.4550 LINE MINIMIZER BRACKET: DX 0.000411833 0.000269071 DU -1.65715 0.713675 DUDX -8142.7 -59.6004 5223.12 PRESSURE: 1208 -4049.34 -73.0377 -65.2439 -73.0377 -4151.03 12.9871 -65.2439 12.9871 -2889.62 GPRESSURE: 1208 -3981.55 -71.5575 -70.5987 -68.9706 -4079.41 6.87405 -68.1839 13.6724 -2828.52 ENERGY: 1208 2535.1916 3592.7338 5720.6516 6.5104 -89855.8637 2159.9922 0.0000 0.0000 0.0000 -75840.7841 0.0000 -75840.7841 -75840.7841 0.0000 -3696.6642 -3629.8288 369451.9076 -3696.6642 -3629.8288 LINE MINIMIZER BRACKET: DX 0.000411833 2.69071e-05 DU -1.65715 0.0146428 DUDX -8142.7 -59.6004 468.589 PRESSURE: 1209 -4048.93 -72.7386 -65.0653 -72.7386 -4149.99 12.936 -65.0653 12.936 -2888.81 GPRESSURE: 1209 -3981.47 -71.2864 -70.3569 -68.6752 -4078.73 6.82484 -68.0244 13.621 -2828.28 ENERGY: 1209 2534.7596 3592.6601 5720.6606 6.5134 -89855.2502 2159.8577 0.0000 0.0000 0.0000 -75840.7988 0.0000 -75840.7988 -75840.7988 0.0000 -3695.9081 -3629.4933 369451.9076 -3695.9081 -3629.4933 LINE MINIMIZER BRACKET: DX 2.69071e-06 2.42164e-05 DU -2.50515e-05 0.0146679 DUDX -59.6004 -6.80164 468.589 LINE MINIMIZER REDUCING GRADIENT FROM 20247.4 TO 20.2474 PRESSURE: 1210 -4047.36 -66.7693 -62.2185 -66.7693 -4121.89 17.6461 -62.2185 17.6461 -2871 GPRESSURE: 1210 -3996.18 -65.0618 -68.1711 -64.257 -4068 12.8088 -63.9687 18.9997 -2822.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210 2534.7033 3596.1652 5720.3835 6.4047 -89870.4726 2162.9772 0.0000 0.0000 0.0000 -75849.8386 0.0000 -75849.8386 -75849.8386 0.0000 -3680.0823 -3628.8464 369451.9076 -3680.0823 -3628.8464 PRESSURE: 1211 -4048.95 -60.997 -59.2923 -60.997 -4096.4 22.4358 -59.2923 22.4358 -2856.05 GPRESSURE: 1211 -4011.25 -58.9708 -65.9406 -59.9677 -4057.06 18.7076 -59.8584 24.296 -2816.5 ENERGY: 1211 2541.1314 3601.6434 5720.1593 6.3600 -89885.6971 2166.8464 0.0000 0.0000 0.0000 -75849.5565 0.0000 -75849.5565 -75849.5565 0.0000 -3667.1361 -3628.2695 369451.9076 -3667.1361 -3628.2695 LINE MINIMIZER BRACKET: DX 0.000677047 0.000677047 DU -9.03986 0.282097 DUDX -20247.4 -6494.01 7236.55 PRESSURE: 1212 -4047.76 -64.061 -60.8552 -64.061 -4109.63 19.8982 -60.8552 19.8982 -2863.61 GPRESSURE: 1212 -4003.26 -62.2108 -67.1314 -62.2517 -4062.93 15.602 -62.0445 21.5076 -2819.59 ENERGY: 1212 2536.9168 3598.4930 5720.2716 6.3758 -89877.6524 2164.7022 0.0000 0.0000 0.0000 -75850.8929 0.0000 -75850.8929 -75850.8929 0.0000 -3673.6686 -3628.5953 369451.9076 -3673.6686 -3628.5953 LINE MINIMIZER BRACKET: DX 0.000318113 0.000358934 DU -1.05431 1.33641 DUDX -6494.01 -40.8396 7236.55 PRESSURE: 1213 -4047.85 -63.7571 -60.704 -63.7571 -4108.26 20.1453 -60.704 20.1453 -2862.81 GPRESSURE: 1213 -4004.06 -61.8903 -67.0172 -62.0269 -4062.33 15.9079 -61.83 21.7815 -2819.27 ENERGY: 1213 2537.2564 3598.7830 5720.2597 6.3734 -89878.4503 2164.9072 0.0000 0.0000 0.0000 -75850.8705 0.0000 -75850.8705 -75850.8705 0.0000 -3672.9721 -3628.5558 369451.9076 -3672.9721 -3628.5558 LINE MINIMIZER BRACKET: DX 0.000318113 3.58934e-05 DU -1.05431 0.0224099 DUDX -6494.01 -40.8396 687.033 PRESSURE: 1214 -4047.77 -64.0305 -60.8417 -64.0305 -4109.49 19.922 -60.8417 19.922 -2863.53 GPRESSURE: 1214 -4003.34 -62.1786 -67.1216 -62.2289 -4062.87 15.6319 -62.0249 21.534 -2819.56 ENERGY: 1214 2536.9499 3598.5218 5720.2704 6.3755 -89877.7305 2164.7226 0.0000 0.0000 0.0000 -75850.8902 0.0000 -75850.8902 -75850.8902 0.0000 -3673.5968 -3628.5895 369451.9076 -3673.5968 -3628.5895 LINE MINIMIZER BRACKET: DX 0.000318113 3.58934e-06 DU -1.05431 0.00274638 DUDX -6494.01 -40.8396 31.9446 PRESSURE: 1215 -4047.77 -64.0578 -60.8536 -64.0578 -4109.62 19.9008 -60.8536 19.9008 -2863.6 GPRESSURE: 1215 -4003.27 -62.2074 -67.1302 -62.2492 -4062.92 15.6052 -62.0424 21.5105 -2819.59 ENERGY: 1215 2536.9201 3598.4959 5720.2715 6.3758 -89877.6606 2164.7043 0.0000 0.0000 0.0000 -75850.8931 0.0000 -75850.8931 -75850.8931 0.0000 -3673.6619 -3628.5952 369451.9076 -3673.6619 -3628.5952 LINE MINIMIZER BRACKET: DX 3.58934e-07 3.23041e-06 DU -0.000172214 0.00291859 DUDX -40.8396 -33.5612 31.9446 PRESSURE: 1216 -4047.77 -64.055 -60.8522 -64.055 -4109.6 19.903 -60.8522 19.903 -2863.6 GPRESSURE: 1216 -4003.28 -62.2045 -67.1291 -62.2472 -4062.92 15.608 -62.0404 21.513 -2819.59 ENERGY: 1216 2536.9231 3598.4985 5720.2714 6.3757 -89877.6679 2164.7061 0.0000 0.0000 0.0000 -75850.8931 0.0000 -75850.8931 -75850.8931 0.0000 -3673.6557 -3628.5950 369451.9076 -3673.6557 -3628.5950 LINE MINIMIZER BRACKET: DX 3.23041e-07 2.90737e-06 DU -2.09299e-05 0.00293952 DUDX -33.5612 -27.0101 31.9446 PRESSURE: 1217 -4047.76 -64.0518 -60.8526 -64.0518 -4109.59 19.9044 -60.8526 19.9044 -2863.59 GPRESSURE: 1217 -4003.28 -62.2011 -67.1297 -62.2445 -4062.91 15.6099 -62.0405 21.5145 -2819.59 ENERGY: 1217 2536.9258 3598.5008 5720.2713 6.3757 -89877.6733 2164.7078 0.0000 0.0000 0.0000 -75850.8920 0.0000 -75850.8920 -75850.8920 0.0000 -3673.6489 -3628.5935 369451.9076 -3673.6489 -3628.5935 LINE MINIMIZER BRACKET: DX 3.23041e-07 2.90737e-07 DU -2.09299e-05 0.00116908 DUDX -33.5612 -27.0101 -21.1146 PRESSURE: 1218 -4047.77 -64.055 -60.8522 -64.055 -4109.6 19.903 -60.8522 19.903 -2863.6 GPRESSURE: 1218 -4003.28 -62.2045 -67.1291 -62.2472 -4062.92 15.608 -62.0404 21.513 -2819.59 ENERGY: 1218 2536.9231 3598.4985 5720.2714 6.3757 -89877.6679 2164.7061 0.0000 0.0000 0.0000 -75850.8931 0.0000 -75850.8931 -75850.8931 0.0000 -3673.6557 -3628.5950 369451.9076 -3673.6557 -3628.5950 LINE MINIMIZER REDUCING GRADIENT FROM 14548.6 TO 14.5486 PRESSURE: 1219 -4014.11 -62.9108 -63.3386 -62.9108 -4083.6 18.0465 -63.3386 18.0465 -2836.02 GPRESSURE: 1219 -3990.76 -61.4983 -69.2572 -61.4452 -4057.45 13.7623 -64.3012 19.276 -2807.95 ENERGY: 1219 2530.4146 3599.5491 5720.1617 6.3647 -89877.7206 2165.7471 0.0000 0.0000 0.0000 -75855.4833 0.0000 -75855.4833 -75855.4833 0.0000 -3644.5748 -3618.7207 369451.9076 -3644.5748 -3618.7207 PRESSURE: 1220 -3980.93 -61.8238 -65.8096 -61.8238 -4058.1 16.2153 -65.8096 16.2153 -2808.93 GPRESSURE: 1220 -3978.26 -60.8394 -71.3827 -60.6868 -4052 11.9135 -66.5547 17.0406 -2796.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220 2524.9267 3600.9534 5720.0623 6.3597 -89877.8084 2166.8917 0.0000 0.0000 0.0000 -75858.6146 0.0000 -75858.6146 -75858.6146 0.0000 -3615.9902 -3608.8786 369451.9076 -3615.9902 -3608.8786 PRESSURE: 1221 -3915.92 -59.6848 -70.5925 -59.6848 -4008.6 12.6872 -70.5925 12.6872 -2756.23 GPRESSURE: 1221 -3953.21 -59.5332 -75.5068 -59.1858 -4041.15 8.27889 -70.9287 12.623 -2773.35 ENERGY: 1221 2517.0108 3604.8218 5719.8947 6.3680 -89878.0312 2169.4900 0.0000 0.0000 0.0000 -75860.4459 0.0000 -75860.4459 -75860.4459 0.0000 -3560.2501 -3589.2365 369451.9076 -3560.2501 -3589.2365 PRESSURE: 1222 -3791.47 -55.4486 -79.7964 -55.4486 -3915.17 5.86311 -79.7964 5.86311 -2656.39 GPRESSURE: 1222 -3903.13 -56.8358 -83.5295 -56.1373 -4019.2 0.950658 -79.4364 3.70695 -2727.59 ENERGY: 1222 2513.4196 3616.7943 5719.6847 6.4575 -89878.5193 2175.9116 0.0000 0.0000 0.0000 -75846.2515 0.0000 -75846.2515 -75846.2515 0.0000 -3454.3436 -3549.9718 369451.9076 -3454.3436 -3549.9718 LINE MINIMIZER BRACKET: DX 0.000740215 0.00148043 DU -1.83137 14.1944 DUDX -6487.65 1564.94 17660.1 PRESSURE: 1223 -3928.39 -60.0961 -69.6785 -60.0961 -4018.05 13.3786 -69.6785 13.3786 -2766.3 GPRESSURE: 1223 -3958.08 -59.7878 -74.7179 -59.4767 -4043.26 8.99845 -70.0911 13.4975 -2777.81 ENERGY: 1223 2518.2257 3603.9620 5719.9239 6.3645 -89877.9956 2168.9546 0.0000 0.0000 0.0000 -75860.5649 0.0000 -75860.5649 -75860.5649 0.0000 -3570.9126 -3593.0514 369451.9076 -3570.9126 -3593.0514 LINE MINIMIZER BRACKET: DX 0.000596816 0.000143399 DU -1.95033 0.118963 DUDX -6487.65 5.47745 1564.94 LINE MINIMIZER REDUCING GRADIENT FROM 13856.2 TO 13.8562 PRESSURE: 1224 -3907.55 -64.282 -67.1513 -64.282 -3991.67 15.5468 -67.1513 15.5468 -2753.93 GPRESSURE: 1224 -3953.29 -64.4432 -69.0428 -62.782 -4034.12 13.0133 -67.0936 16.7722 -2776.64 ENERGY: 1224 2514.5877 3608.6117 5719.6965 6.3700 -89887.3855 2170.9616 0.0000 0.0000 0.0000 -75867.1580 0.0000 -75867.1580 -75867.1580 0.0000 -3551.0501 -3588.0156 369451.9076 -3551.0501 -3588.0156 PRESSURE: 1225 -3888.52 -68.4452 -64.519 -68.4452 -3966.97 17.7203 -64.519 17.7203 -2743.36 GPRESSURE: 1225 -3948.81 -69.0677 -63.2695 -66.0584 -4025.13 16.9889 -64.0093 19.9802 -2775.8 ENERGY: 1225 2514.8645 3614.8417 5719.5079 6.3768 -89896.8536 2173.2905 0.0000 0.0000 0.0000 -75867.9722 0.0000 -75867.9722 -75867.9722 0.0000 -3532.9520 -3583.2459 369451.9076 -3532.9520 -3583.2459 PRESSURE: 1226 -3855.71 -76.9139 -58.7142 -76.9139 -3922 22.275 -58.7142 22.275 -2727.28 GPRESSURE: 1226 -3940.58 -78.4336 -51.2042 -72.7242 -4007.05 25.0047 -57.3579 26.3952 -2774.76 ENERGY: 1226 2527.1526 3632.0500 5719.2476 6.3942 -89915.6502 2178.9060 0.0000 0.0000 0.0000 -75851.8998 0.0000 -75851.8998 -75851.8998 0.0000 -3501.6631 -3574.1291 369451.9076 -3501.6631 -3574.1291 LINE MINIMIZER BRACKET: DX 0.000688754 0.00137751 DU -0.81424 16.0724 DUDX -5359.13 3132.23 20109.6 PRESSURE: 1227 -3895.27 -66.9284 -65.4777 -66.9284 -3975.77 16.9085 -65.4777 16.9085 -2747.02 GPRESSURE: 1227 -3950.45 -67.3838 -65.3674 -64.8632 -4028.4 15.5287 -65.1299 18.8015 -2776.09 ENERGY: 1227 2514.3116 3612.3974 5719.5719 6.3742 -89893.4413 2172.4080 0.0000 0.0000 0.0000 -75868.3782 0.0000 -75868.3782 -75868.3782 0.0000 -3539.3528 -3584.9811 369451.9076 -3539.3528 -3584.9811 LINE MINIMIZER BRACKET: DX 0.000438739 0.000250014 DU -1.22025 0.406009 DUDX -5359.13 50.4163 3132.23 PRESSURE: 1228 -3896.45 -66.6589 -65.6505 -66.6589 -3977.3 16.7712 -65.6505 16.7712 -2747.66 GPRESSURE: 1228 -3950.72 -67.0842 -65.7406 -64.649 -4028.94 15.2774 -65.3309 18.599 -2776.13 ENERGY: 1228 2514.2678 3611.9900 5719.5836 6.3737 -89892.8185 2172.2575 0.0000 0.0000 0.0000 -75868.3459 0.0000 -75868.3459 -75868.3459 0.0000 -3540.4737 -3585.2630 369451.9076 -3540.4737 -3585.2630 LINE MINIMIZER BRACKET: DX 4.38739e-05 0.000250014 DU -0.0323336 0.406009 DUDX -490.525 50.4163 3132.23 PRESSURE: 1229 -3895.39 -66.8996 -65.4909 -66.8996 -3975.93 16.8934 -65.4909 16.8934 -2747.08 GPRESSURE: 1229 -3950.48 -67.3519 -65.4008 -64.84 -4028.45 15.5025 -65.146 18.7799 -2776.09 ENERGY: 1229 2514.3065 3612.3564 5719.5730 6.3741 -89893.3796 2172.3929 0.0000 0.0000 0.0000 -75868.3766 0.0000 -75868.3766 -75868.3766 0.0000 -3539.4651 -3585.0097 369451.9076 -3539.4651 -3585.0097 LINE MINIMIZER BRACKET: DX 4.38739e-06 0.000250014 DU -0.00160312 0.406009 DUDX -3.66472 50.4163 3132.23 LINE MINIMIZER REDUCING GRADIENT FROM 13942.1 TO 13.9421 PRESSURE: 1230 -3900.77 -61.8529 -68.6781 -61.8529 -3979.45 15.0844 -68.6781 15.0844 -2749.28 GPRESSURE: 1230 -3939.35 -63.7277 -66.694 -59.8566 -4018.87 14.4442 -67.6116 17.729 -2770.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230 2518.2075 3617.0128 5719.3102 6.3691 -89909.9901 2174.6088 0.0000 0.0000 0.0000 -75874.4816 0.0000 -75874.4816 -75874.4816 0.0000 -3543.1665 -3576.2244 369451.9076 -3543.1665 -3576.2244 PRESSURE: 1231 -3907.96 -56.9425 -71.5975 -56.9425 -3984.53 13.363 -71.5975 13.363 -2753.14 GPRESSURE: 1231 -3928.6 -60.2097 -67.7389 -54.9809 -4009.33 13.4389 -69.8315 16.6992 -2765.05 ENERGY: 1231 2526.0450 3623.2174 5719.0921 6.3823 -89926.6032 2177.1296 0.0000 0.0000 0.0000 -75874.7369 0.0000 -75874.7369 -75874.7369 0.0000 -3548.5426 -3567.6601 369451.9076 -3548.5426 -3567.6601 PRESSURE: 1232 -3927.81 -47.1404 -76.7831 -47.1404 -3999.81 10.1257 -76.7831 10.1257 -2765.59 GPRESSURE: 1232 -3908.25 -53.1081 -69.2115 -45.1925 -3990.88 11.5127 -73.6904 14.6358 -2754.75 ENERGY: 1232 2553.5298 3640.2655 5718.7895 6.4624 -89959.9132 2183.0761 0.0000 0.0000 0.0000 -75857.7899 0.0000 -75857.7899 -75857.7899 0.0000 -3564.4048 -3551.2900 369451.9076 -3564.4048 -3551.2900 LINE MINIMIZER BRACKET: DX 0.000648165 0.00129633 DU -0.255288 16.9469 DUDX -4926.96 4079.95 22079.9 PRESSURE: 1233 -3904.46 -59.1727 -70.3047 -59.1727 -3982.01 14.1618 -70.3047 14.1618 -2751.18 GPRESSURE: 1233 -3933.45 -61.8068 -67.2971 -57.1998 -4013.67 13.9137 -68.8552 17.1909 -2767.49 ENERGY: 1233 2521.9831 3620.1963 5719.1860 6.3741 -89919.0267 2175.9425 0.0000 0.0000 0.0000 -75875.3448 0.0000 -75875.3448 -75875.3448 0.0000 -3545.8825 -3571.5377 369451.9076 -3545.8825 -3571.5377 LINE MINIMIZER BRACKET: DX 0.000352614 0.000295551 DU -0.863193 0.607906 DUDX -4926.96 -26.1037 4079.95 PRESSURE: 1234 -3904.77 -58.9495 -70.4315 -58.9495 -3982.25 14.0756 -70.4315 14.0756 -2751.34 GPRESSURE: 1234 -3932.95 -61.6479 -67.3389 -56.9781 -4013.24 13.8607 -68.9499 17.1363 -2767.23 ENERGY: 1234 2522.3524 3620.4839 5719.1762 6.3747 -89919.7745 2176.0584 0.0000 0.0000 0.0000 -75875.3288 0.0000 -75875.3288 -75875.3288 0.0000 -3546.1224 -3571.1376 369451.9076 -3546.1224 -3571.1376 LINE MINIMIZER BRACKET: DX 0.000352614 2.95551e-05 DU -0.863193 0.0159823 DUDX -4926.96 -26.1037 384.53 PRESSURE: 1235 -3904.49 -59.15 -70.3178 -59.15 -3982.04 14.1532 -70.3178 14.1532 -2751.19 GPRESSURE: 1235 -3933.4 -61.7905 -67.3016 -57.1774 -4013.63 13.9084 -68.8651 17.1854 -2767.46 ENERGY: 1235 2522.0196 3620.2249 5719.1850 6.3741 -89919.1031 2175.9541 0.0000 0.0000 0.0000 -75875.3453 0.0000 -75875.3453 -75875.3453 0.0000 -3545.9079 -3571.4994 369451.9076 -3545.9079 -3571.4994 LINE MINIMIZER BRACKET: DX 2.95551e-06 2.65996e-05 DU -0.00051708 0.0164994 DUDX -26.1037 14.9558 384.53 PRESSURE: 1236 -3904.49 -59.1522 -70.3165 -59.1522 -3982.04 14.154 -70.3165 14.154 -2751.19 GPRESSURE: 1236 -3933.41 -61.7921 -67.3012 -57.1796 -4013.63 13.9089 -68.8641 17.1858 -2767.47 ENERGY: 1236 2522.0160 3620.2221 5719.1851 6.3741 -89919.0955 2175.9529 0.0000 0.0000 0.0000 -75875.3453 0.0000 -75875.3453 -75875.3453 0.0000 -3545.9054 -3571.5033 369451.9076 -3545.9054 -3571.5033 LINE MINIMIZER BRACKET: DX 2.65996e-06 2.95551e-07 DU -0.000529805 1.27255e-05 DUDX -26.1037 10.8493 14.9558 LINE MINIMIZER REDUCING GRADIENT FROM 13951.4 TO 13.9514 PRESSURE: 1237 -3938.55 -61.2806 -69.8982 -61.2806 -4012.31 12.6132 -69.8982 12.6132 -2767.39 GPRESSURE: 1237 -3950.51 -65.158 -66.6938 -59.6935 -4027.76 12.3976 -67.7489 15.9114 -2776.62 ENERGY: 1237 2522.6711 3621.6818 5718.8865 6.4105 -89930.5576 2179.5025 0.0000 0.0000 0.0000 -75881.4051 0.0000 -75881.4051 -75881.4051 0.0000 -3572.7520 -3584.9623 369451.9076 -3572.7520 -3584.9623 PRESSURE: 1238 -3974.33 -63.4076 -69.3623 -63.4076 -4044.28 11.1596 -69.3623 11.1596 -2785.12 GPRESSURE: 1238 -3967.9 -68.5192 -65.9788 -62.2194 -4042.07 11.0009 -66.5276 14.7481 -2785.88 ENERGY: 1238 2526.8526 3624.3465 5718.6263 6.4789 -89942.0785 2183.3541 0.0000 0.0000 0.0000 -75882.4201 0.0000 -75882.4201 -75882.4201 0.0000 -3601.2457 -3598.6156 369451.9076 -3601.2457 -3598.6156 PRESSURE: 1239 -4050.85 -67.8218 -67.7077 -67.8218 -4112.9 8.4539 -67.7077 8.4539 -2825.37 GPRESSURE: 1239 -4003.29 -75.4022 -64.0103 -67.4684 -4070.84 8.48622 -63.5381 12.6732 -2804.95 ENERGY: 1239 2545.8228 3633.2891 5718.2211 6.7123 -89965.1658 2191.9584 0.0000 0.0000 0.0000 -75869.1622 0.0000 -75869.1622 -75869.1622 0.0000 -3663.0392 -3626.3608 369451.9076 -3663.0392 -3626.3608 LINE MINIMIZER BRACKET: DX 0.000617832 0.00123566 DU -1.01496 13.2579 DUDX -5725.81 2505.55 18997.7 PRESSURE: 1240 -3963.37 -62.7855 -69.5192 -62.7855 -4034.45 11.606 -69.5192 11.606 -2779.58 GPRESSURE: 1240 -3962.64 -67.5241 -66.1877 -61.4744 -4037.73 11.4283 -66.8911 15.105 -2783.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240 2525.2178 3623.4148 5718.7008 6.4548 -89938.5945 2182.1592 0.0000 0.0000 0.0000 -75882.6470 0.0000 -75882.6470 -75882.6470 0.0000 -3592.4686 -3594.4721 369451.9076 -3592.4686 -3594.4721 LINE MINIMIZER BRACKET: DX 0.00043125 0.000186582 DU -1.24189 0.226926 DUDX -5725.81 18.9084 2505.55 PRESSURE: 1241 -3960.87 -62.6242 -69.5757 -62.6242 -4032.21 11.7107 -69.5757 11.7107 -2778.35 GPRESSURE: 1241 -3961.44 -67.2771 -66.2576 -61.2851 -4036.74 11.5285 -66.9955 15.1897 -2782.42 ENERGY: 1241 2524.8858 3623.2151 5718.7186 6.4497 -89937.8045 2181.8869 0.0000 0.0000 0.0000 -75882.6484 0.0000 -75882.6484 -75882.6484 0.0000 -3590.4764 -3593.5327 369451.9076 -3590.4764 -3593.5327 LINE MINIMIZER BRACKET: DX 0.000388125 4.3125e-05 DU -1.24331 0.0014267 DUDX -5725.81 -555.722 18.9084 PRESSURE: 1242 -3962.06 -62.6994 -69.5449 -62.6994 -4033.26 11.6622 -69.5449 11.6622 -2778.92 GPRESSURE: 1242 -3962.02 -67.3926 -66.2211 -61.3736 -4037.2 11.4824 -66.9424 15.1503 -2782.71 ENERGY: 1242 2525.0403 3623.3086 5718.7102 6.4521 -89938.1789 2182.0152 0.0000 0.0000 0.0000 -75882.6525 0.0000 -75882.6525 -75882.6525 0.0000 -3591.4173 -3593.9775 369451.9076 -3591.4173 -3593.9775 LINE MINIMIZER BRACKET: DX 2.0351e-05 2.2774e-05 DU -0.00405585 0.00548255 DUDX -555.722 -284.598 18.9084 PRESSURE: 1243 -3962.42 -62.7229 -69.5374 -62.7229 -4033.58 11.6488 -69.5374 11.6488 -2779.1 GPRESSURE: 1243 -3962.19 -67.4286 -66.2118 -61.401 -4037.34 11.4695 -66.928 15.1402 -2782.8 ENERGY: 1243 2525.0879 3623.3372 5718.7076 6.4528 -89938.2907 2182.0542 0.0000 0.0000 0.0000 -75882.6509 0.0000 -75882.6509 -75882.6509 0.0000 -3591.7011 -3594.1108 369451.9076 -3591.7011 -3594.1108 LINE MINIMIZER BRACKET: DX 2.0351e-05 6.16887e-06 DU -0.00405585 0.00156919 DUDX -555.722 -284.598 -202.406 PRESSURE: 1244 -3962.06 -62.6994 -69.5449 -62.6994 -4033.26 11.6622 -69.5449 11.6622 -2778.92 GPRESSURE: 1244 -3962.02 -67.3926 -66.2211 -61.3736 -4037.2 11.4824 -66.9424 15.1503 -2782.71 ENERGY: 1244 2525.0403 3623.3086 5718.7102 6.4521 -89938.1789 2182.0152 0.0000 0.0000 0.0000 -75882.6525 0.0000 -75882.6525 -75882.6525 0.0000 -3591.4173 -3593.9775 369451.9076 -3591.4173 -3593.9775 LINE MINIMIZER REDUCING GRADIENT FROM 12505.9 TO 12.5059 PRESSURE: 1245 -3962.68 -62.7919 -69.4263 -62.7919 -4036.89 11.2379 -69.4263 11.2379 -2784.8 GPRESSURE: 1245 -3965.73 -67.1134 -66.1985 -60.7992 -4042.74 12.2642 -67.0252 16.6203 -2792.54 ENERGY: 1245 2519.6517 3618.1600 5718.4011 6.4894 -89936.5734 2185.3812 0.0000 0.0000 0.0000 -75888.4900 0.0000 -75888.4900 -75888.4900 0.0000 -3594.7876 -3600.3383 369451.9076 -3594.7876 -3600.3383 PRESSURE: 1246 -3964.85 -62.8797 -69.1858 -62.8797 -4041.78 10.8003 -69.1858 10.8003 -2791.98 GPRESSURE: 1246 -3969.68 -66.8029 -66.0309 -60.2062 -4048.18 13.0394 -66.9702 18.0799 -2802.41 ENERGY: 1246 2516.9765 3614.0569 5718.1193 6.5391 -89934.9742 2189.0161 0.0000 0.0000 0.0000 -75890.2663 0.0000 -75890.2663 -75890.2663 0.0000 -3599.5349 -3606.7558 369451.9076 -3599.5349 -3606.7558 PRESSURE: 1247 -3973.37 -63.1547 -68.4664 -63.1547 -4055.78 9.96594 -68.4664 9.96594 -2810.51 GPRESSURE: 1247 -3977.81 -66.2077 -65.3944 -59.0669 -4059.18 14.6342 -66.5566 21.0379 -2822.5 ENERGY: 1247 2519.7913 3608.9775 5717.6379 6.6749 -89931.8453 2197.0878 0.0000 0.0000 0.0000 -75881.6759 0.0000 -75881.6759 -75881.6759 0.0000 -3613.2176 -3619.8295 369451.9076 -3613.2176 -3619.8295 LINE MINIMIZER BRACKET: DX 0.000626735 0.00125347 DU -1.77633 8.59047 DUDX -6052.8 401.65 13323.4 PRESSURE: 1248 -3964.56 -62.8592 -69.2282 -62.8592 -4041.21 10.8542 -69.2282 10.8542 -2791.21 GPRESSURE: 1248 -3969.28 -66.8228 -66.0676 -60.2523 -4047.61 12.9714 -66.9952 17.9433 -2801.43 ENERGY: 1248 2517.1217 3614.4202 5718.1463 6.5336 -89935.1297 2188.6405 0.0000 0.0000 0.0000 -75890.2674 0.0000 -75890.2674 -75890.2674 0.0000 -3598.9940 -3606.1070 369451.9076 -3598.9940 -3606.1070 LINE MINIMIZER BRACKET: DX 0.000564062 6.26735e-05 DU -1.77741 0.00107571 DUDX -6052.8 -243.877 401.65 PRESSURE: 1249 -3964.7 -62.8741 -69.2107 -62.8741 -4041.48 10.8239 -69.2107 10.8239 -2791.56 GPRESSURE: 1249 -3969.46 -66.8192 -66.0523 -60.2356 -4047.88 12.9982 -66.9855 18.0019 -2801.89 ENERGY: 1249 2517.0505 3614.2492 5718.1336 6.5361 -89935.0575 2188.8156 0.0000 0.0000 0.0000 -75890.2724 0.0000 -75890.2724 -75890.2724 0.0000 -3599.2454 -3606.4103 369451.9076 -3599.2454 -3606.4103 LINE MINIMIZER BRACKET: DX 2.92763e-05 3.33972e-05 DU -0.00498905 0.00606476 DUDX -243.877 57.6784 401.65 PRESSURE: 1250 -3964.67 -62.8801 -69.2144 -62.8801 -4041.44 10.8311 -69.2144 10.8311 -2791.51 GPRESSURE: 1250 -3969.43 -66.8275 -66.0556 -60.2457 -4047.84 12.9981 -66.988 17.998 -2801.82 TIMING: 1250 CPU: 172.938, 0.137021/step Wall: 172.938, 0.137021/step, 0.104669 hours remaining, 2583.906250 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: 1250 2517.0592 3614.2707 5718.1352 6.5358 -89935.0607 2188.7934 0.0000 0.0000 0.0000 -75890.2663 0.0000 -75890.2663 -75890.2663 0.0000 -3599.2072 -3606.3657 369451.9076 -3599.2072 -3606.3657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 LINE MINIMIZER BRACKET: DX 3.70162e-06 3.33972e-05 DU -0.00606847 0.00606476 DUDX 19.5416 57.6784 401.65 WRITING COORDINATES TO DCD FILE AT STEP 1250 WRITING COORDINATES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART COORDINATES The last position output (seq=1250) takes 0.006 seconds, 2584.301 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1250) takes 0.005 seconds, 2584.301 MB of memory in use PRESSURE: 1251 -3964.7 -62.8741 -69.2107 -62.8741 -4041.48 10.8239 -69.2107 10.8239 -2791.56 GPRESSURE: 1251 -3969.46 -66.8192 -66.0523 -60.2356 -4047.88 12.9982 -66.9855 18.0019 -2801.89 ENERGY: 1251 2517.0505 3614.2492 5718.1336 6.5361 -89935.0575 2188.8156 0.0000 0.0000 0.0000 -75890.2724 0.0000 -75890.2724 -75890.2724 0.0000 -3599.2454 -3606.4103 369451.9076 -3599.2454 -3606.4103 LINE MINIMIZER REDUCING GRADIENT FROM 12159.5 TO 12.1595 PRESSURE: 1252 -3975.84 -62.5478 -67.8227 -62.5478 -4053.17 10.9873 -67.8227 10.9873 -2803.53 GPRESSURE: 1252 -3972.9 -65.7352 -66.4594 -59.7276 -4052.97 13.4033 -67.8357 18.4751 -2807.71 ENERGY: 1252 2516.9419 3609.5022 5717.8388 6.5119 -89938.2983 2191.5826 0.0000 0.0000 0.0000 -75895.9208 0.0000 -75895.9208 -75895.9208 0.0000 -3610.8464 -3611.1955 369451.9076 -3610.8464 -3611.1955 PRESSURE: 1253 -3988.28 -62.1173 -66.398 -62.1173 -4066.16 11.0894 -66.398 11.0894 -2816.65 GPRESSURE: 1253 -3976.4 -64.5341 -66.7957 -59.1086 -4058.05 13.7613 -68.6194 18.8952 -2813.46 ENERGY: 1253 2518.9876 3605.6008 5717.5650 6.4890 -89941.5376 2194.6012 0.0000 0.0000 0.0000 -75898.2941 0.0000 -75898.2941 -75898.2941 0.0000 -3623.6960 -3615.9692 369451.9076 -3623.6960 -3615.9692 PRESSURE: 1254 -4016.93 -61.1246 -63.4581 -61.1246 -4095.93 11.1405 -63.4581 11.1405 -2846.77 GPRESSURE: 1254 -3983.43 -61.9983 -67.2667 -57.7476 -4068.07 14.3654 -70.0012 19.6015 -2825.14 ENERGY: 1254 2529.5480 3600.3325 5717.0800 6.4469 -89948.0770 2201.3870 0.0000 0.0000 0.0000 -75893.2827 0.0000 -75893.2827 -75893.2827 0.0000 -3653.2114 -3625.5473 369451.9076 -3653.2114 -3625.5473 LINE MINIMIZER BRACKET: DX 0.000594104 0.00118821 DU -2.37331 5.01144 DUDX -6692.54 -1228.68 9698.74 PRESSURE: 1255 -3991.26 -62.0164 -66.0754 -62.0164 -4069.21 11.0952 -66.0754 11.0952 -2819.8 GPRESSURE: 1255 -3977.18 -64.2604 -66.8655 -58.967 -4059.14 13.8269 -68.7894 18.9747 -2814.77 ENERGY: 1255 2519.7470 3604.8375 5717.5061 6.4839 -89942.2554 2195.3168 0.0000 0.0000 0.0000 -75898.3641 0.0000 -75898.3641 -75898.3641 0.0000 -3626.7542 -3617.0304 369451.9076 -3626.7542 -3617.0304 LINE MINIMIZER BRACKET: DX 0.000134029 0.00105418 DU -0.069989 5.08143 DUDX -1228.68 3.78682 9698.74 LINE MINIMIZER REDUCING GRADIENT FROM 13550.9 TO 13.5509 PRESSURE: 1256 -4007.78 -61.427 -66.7666 -61.427 -4083.42 12.774 -66.7666 12.774 -2829.79 GPRESSURE: 1256 -3972.23 -63.8514 -67.6323 -57.9962 -4052.94 14.9806 -69.9089 18.889 -2807.08 ENERGY: 1256 2526.3076 3601.4883 5717.1890 6.4100 -89953.3482 2198.2895 0.0000 0.0000 0.0000 -75903.6638 0.0000 -75903.6638 -75903.6638 0.0000 -3640.3283 -3610.7511 369451.9076 -3640.3283 -3610.7511 PRESSURE: 1257 -4025.92 -60.7432 -67.37 -60.7432 -4099.18 14.3674 -67.37 14.3674 -2841.1 GPRESSURE: 1257 -3967.65 -63.3651 -68.2822 -56.9382 -4047.01 16.0857 -70.9067 18.7362 -2799.44 ENERGY: 1257 2535.7876 3599.0611 5716.8991 6.3539 -89964.5319 2201.5210 0.0000 0.0000 0.0000 -75904.9091 0.0000 -75904.9091 -75904.9091 0.0000 -3655.4007 -3604.7036 369451.9076 -3655.4007 -3604.7036 PRESSURE: 1258 -4066.7 -59.0846 -68.3849 -59.0846 -4135.23 17.3733 -68.3849 17.3733 -2867.81 GPRESSURE: 1258 -3959.31 -62.1466 -69.2872 -54.5993 -4035.8 18.2025 -72.6246 18.2802 -2784.39 ENERGY: 1258 2563.5039 3596.9748 5716.4011 6.2951 -89987.0478 2208.7532 0.0000 0.0000 0.0000 -75895.1197 0.0000 -75895.1197 -75895.1197 0.0000 -3689.9141 -3593.1666 369451.9076 -3689.9141 -3593.1666 LINE MINIMIZER BRACKET: DX 0.000543652 0.0010873 DU -1.24525 9.78938 DUDX -6002.35 1539.2 16613.3 PRESSURE: 1259 -4022.12 -60.87 -67.2613 -60.87 -4095.84 14.0437 -67.2613 14.0437 -2838.7 GPRESSURE: 1259 -3968.52 -63.4515 -68.1673 -57.1408 -4048.13 15.8559 -70.7226 18.7619 -2800.95 ENERGY: 1259 2533.6482 3599.4748 5716.9552 6.3638 -89962.2459 2200.8509 0.0000 0.0000 0.0000 -75904.9529 0.0000 -75904.9529 -75904.9529 0.0000 -3652.2188 -3605.8674 369451.9076 -3652.2188 -3605.8674 LINE MINIMIZER BRACKET: DX 0.000434403 0.000109249 DU -1.28913 0.0438778 DUDX -6002.35 24.0342 1539.2 PRESSURE: 1260 -4020.66 -60.9308 -67.2072 -60.9308 -4094.56 13.9127 -67.2072 13.9127 -2837.79 GPRESSURE: 1260 -3968.9 -63.4967 -68.1098 -57.2302 -4048.61 15.7638 -70.637 18.7702 -2801.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260 2532.8303 3599.6497 5716.9778 6.3679 -89961.3675 2200.5874 0.0000 0.0000 0.0000 -75904.9544 0.0000 -75904.9544 -75904.9544 0.0000 -3651.0014 -3606.3642 369451.9076 -3651.0014 -3606.3642 LINE MINIMIZER BRACKET: DX 0.000390962 4.34403e-05 DU -1.29063 0.00149677 DUDX -6002.35 -578.41 24.0342 PRESSURE: 1261 -4021.34 -60.8977 -67.2373 -60.8977 -4095.16 13.9723 -67.2373 13.9723 -2838.21 GPRESSURE: 1261 -3968.72 -63.4711 -68.1408 -57.1833 -4048.39 15.8058 -70.6817 18.7642 -2801.28 ENERGY: 1261 2533.2140 3599.5664 5716.9671 6.3659 -89961.7814 2200.7116 0.0000 0.0000 0.0000 -75904.9565 0.0000 -75904.9565 -75904.9565 0.0000 -3651.5742 -3606.1292 369451.9076 -3651.5742 -3606.1292 LINE MINIMIZER BRACKET: DX 2.0499e-05 2.29413e-05 DU -0.0020428 0.00353957 DUDX -578.41 -294.114 24.0342 PRESSURE: 1262 -4021.6 -60.889 -67.2442 -60.889 -4095.38 13.9955 -67.2442 13.9955 -2838.37 GPRESSURE: 1262 -3968.65 -63.4649 -68.1483 -57.1702 -4048.3 15.8223 -70.6946 18.7633 -2801.17 ENERGY: 1262 2533.3558 3599.5362 5716.9632 6.3652 -89961.9316 2200.7572 0.0000 0.0000 0.0000 -75904.9540 0.0000 -75904.9540 -75904.9540 0.0000 -3651.7831 -3606.0413 369451.9076 -3651.7831 -3606.0413 LINE MINIMIZER BRACKET: DX 2.0499e-05 7.52376e-06 DU -0.0020428 0.00249011 DUDX -578.41 -294.114 -189.777 PRESSURE: 1263 -4021.34 -60.8977 -67.2373 -60.8977 -4095.16 13.9723 -67.2373 13.9723 -2838.21 GPRESSURE: 1263 -3968.72 -63.4711 -68.1408 -57.1833 -4048.39 15.8058 -70.6817 18.7642 -2801.28 ENERGY: 1263 2533.2140 3599.5664 5716.9671 6.3659 -89961.7814 2200.7116 0.0000 0.0000 0.0000 -75904.9565 0.0000 -75904.9565 -75904.9565 0.0000 -3651.5742 -3606.1292 369451.9076 -3651.5742 -3606.1292 LINE MINIMIZER REDUCING GRADIENT FROM 13388.8 TO 13.3888 PRESSURE: 1264 -4017.85 -62.636 -66.3102 -62.636 -4094.3 14.2148 -66.3102 14.2148 -2837.92 GPRESSURE: 1264 -3960.54 -66.106 -64.9573 -58.1903 -4041.26 15.1708 -68.4413 16.5889 -2795.48 ENERGY: 1264 2536.3158 3597.4144 5716.7206 6.3247 -89971.7381 2204.3937 0.0000 0.0000 0.0000 -75910.5689 0.0000 -75910.5689 -75910.5689 0.0000 -3650.0233 -3599.0957 369451.9076 -3650.0233 -3599.0957 PRESSURE: 1265 -4015.66 -64.3353 -65.3634 -64.3353 -4094.72 14.3842 -65.3634 14.3842 -2838.84 GPRESSURE: 1265 -3952.45 -68.7134 -61.7591 -59.1655 -4034.15 14.4672 -66.1838 14.3419 -2789.69 ENERGY: 1265 2541.6887 3596.0481 5716.5044 6.3084 -89981.7220 2208.2962 0.0000 0.0000 0.0000 -75912.8762 0.0000 -75912.8762 -75912.8762 0.0000 -3649.7390 -3592.0965 369451.9076 -3649.7390 -3592.0965 PRESSURE: 1266 -4015.2 -67.6399 -63.3435 -67.6399 -4099.32 14.7378 -63.3435 14.7378 -2844.43 GPRESSURE: 1266 -3936.54 -73.8585 -55.2339 -61.0655 -4019.89 13.0815 -61.5547 9.84579 -2778.21 ENERGY: 1266 2559.2538 3595.6702 5716.1631 6.3502 -90001.7799 2216.7566 0.0000 0.0000 0.0000 -75907.5860 0.0000 -75907.5860 -75907.5860 0.0000 -3652.9810 -3578.2112 369451.9076 -3652.9810 -3578.2112 LINE MINIMIZER BRACKET: DX 0.000536914 0.00107383 DU -2.3073 5.29013 DUDX -7275.07 -1165.23 11052.4 PRESSURE: 1267 -4015.36 -64.6806 -65.151 -64.6806 -4094.94 14.4141 -65.151 14.4141 -2839.18 GPRESSURE: 1267 -3950.82 -69.2414 -61.0967 -59.3693 -4032.72 14.3219 -65.7127 13.8865 -2788.54 ENERGY: 1267 2543.0359 3595.8690 5716.4648 6.3082 -89983.7163 2209.1030 0.0000 0.0000 0.0000 -75912.9353 0.0000 -75912.9353 -75912.9353 0.0000 -3649.8280 -3590.6933 369451.9076 -3649.8280 -3590.6933 LINE MINIMIZER BRACKET: DX 0.000107383 0.000966445 DU -0.0591143 5.34924 DUDX -1165.23 56.4037 11052.4 PRESSURE: 1268 -4015.39 -64.6472 -65.1721 -64.6472 -4094.92 14.4062 -65.1721 14.4062 -2839.14 GPRESSURE: 1268 -3950.99 -69.1898 -61.1626 -59.3501 -4032.86 14.3322 -65.7595 13.9267 -2788.65 ENERGY: 1268 2542.8971 3595.8855 5716.4687 6.3082 -89983.5159 2209.0219 0.0000 0.0000 0.0000 -75912.9344 0.0000 -75912.9344 -75912.9344 0.0000 -3649.8159 -3590.8324 369451.9076 -3649.8159 -3590.8324 LINE MINIMIZER BRACKET: DX 1.07383e-05 0.000966445 DU -0.000855396 5.34924 DUDX -65.7881 56.4037 11052.4 PRESSURE: 1269 -4015.37 -64.6751 -65.1534 -64.6751 -4094.94 14.4108 -65.1534 14.4108 -2839.18 GPRESSURE: 1269 -3950.86 -69.2322 -61.1087 -59.3664 -4032.74 14.3225 -65.7207 13.8933 -2788.57 ENERGY: 1269 2543.0071 3595.8724 5716.4656 6.3082 -89983.6756 2209.0862 0.0000 0.0000 0.0000 -75912.9361 0.0000 -75912.9361 -75912.9361 0.0000 -3649.8264 -3590.7229 369451.9076 -3649.8264 -3590.7229 LINE MINIMIZER BRACKET: DX 8.51254e-06 2.22574e-06 DU -0.00163019 0.000774793 DUDX -65.7881 31.0865 56.4037 PRESSURE: 1270 -4015.37 -64.6725 -65.1549 -64.6725 -4094.93 14.4105 -65.1549 14.4105 -2839.17 GPRESSURE: 1270 -3950.87 -69.2281 -61.1138 -59.3649 -4032.76 14.3236 -65.7243 13.8968 -2788.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270 2542.9961 3595.8737 5716.4660 6.3082 -89983.6597 2209.0798 0.0000 0.0000 0.0000 -75912.9360 0.0000 -75912.9360 -75912.9360 0.0000 -3649.8255 -3590.7340 369451.9076 -3649.8255 -3590.7340 LINE MINIMIZER BRACKET: DX 8.51254e-07 2.22574e-06 DU -1.64156e-05 0.000774793 DUDX 21.4018 31.0865 56.4037 PRESSURE: 1271 -4015.37 -64.6751 -65.1534 -64.6751 -4094.94 14.4108 -65.1534 14.4108 -2839.18 GPRESSURE: 1271 -3950.86 -69.2322 -61.1087 -59.3664 -4032.74 14.3225 -65.7208 13.8933 -2788.57 ENERGY: 1271 2543.0071 3595.8724 5716.4656 6.3082 -89983.6756 2209.0862 0.0000 0.0000 0.0000 -75912.9360 0.0000 -75912.9360 -75912.9360 0.0000 -3649.8264 -3590.7229 369451.9076 -3649.8264 -3590.7229 LINE MINIMIZER REDUCING GRADIENT FROM 10152.1 TO 10.1521 PRESSURE: 1272 -3975.69 -63.0984 -67.755 -63.0984 -4054.12 15.8448 -67.755 15.8448 -2808.45 GPRESSURE: 1272 -3943.72 -67.7647 -63.903 -58.6107 -4020.96 14.2596 -68.5647 14.3041 -2781.13 ENERGY: 1272 2535.1529 3594.9119 5716.1826 6.3089 -89981.3070 2211.0791 0.0000 0.0000 0.0000 -75917.6717 0.0000 -75917.6717 -75917.6717 0.0000 -3612.7527 -3581.9364 369451.9076 -3612.7527 -3581.9364 PRESSURE: 1273 -3936.96 -61.5012 -70.3263 -61.5012 -4014.22 17.2644 -70.3263 17.2644 -2778.6 GPRESSURE: 1273 -3936.63 -66.2814 -66.6594 -57.8429 -4009.2 14.1863 -71.3746 14.7088 -2773.67 ENERGY: 1273 2528.8624 3594.6406 5715.9207 6.3123 -89978.9424 2213.2241 0.0000 0.0000 0.0000 -75919.9823 0.0000 -75919.9823 -75919.9823 0.0000 -3576.5923 -3573.1654 369451.9076 -3576.5923 -3573.1654 PRESSURE: 1274 -3862.45 -58.3238 -75.3716 -58.3238 -3937.02 19.9792 -75.3716 19.9792 -2721.76 GPRESSURE: 1274 -3922.66 -63.3441 -72.0508 -56.3384 -3985.62 13.9282 -76.8685 15.4249 -2758.92 ENERGY: 1274 2520.9696 3596.1654 5715.4602 6.3274 -89974.2847 2217.9673 0.0000 0.0000 0.0000 -75917.3948 0.0000 -75917.3948 -75917.3948 0.0000 -3507.0760 -3555.7332 369451.9076 -3507.0760 -3555.7332 LINE MINIMIZER BRACKET: DX 0.000582827 0.00116565 DU -2.31061 2.58751 DUDX -6047.99 -1948.15 6245.02 PRESSURE: 1275 -3919.23 -60.7416 -71.5318 -60.7416 -3995.88 17.9141 -71.5318 17.9141 -2764.97 GPRESSURE: 1275 -3933.37 -65.5767 -67.9503 -57.4727 -4003.72 14.1403 -72.6895 14.8878 -2770.2 ENERGY: 1275 2526.4581 3594.7501 5715.8055 6.3148 -89977.8620 2214.2787 0.0000 0.0000 0.0000 -75920.2548 0.0000 -75920.2548 -75920.2548 0.0000 -3560.0284 -3569.0965 369451.9076 -3560.0284 -3569.0965 LINE MINIMIZER BRACKET: DX 0.000272421 0.000893233 DU -0.272499 2.86001 DUDX -1948.15 -32.8325 6245.02 PRESSURE: 1276 -3913.47 -60.5018 -71.909 -60.5018 -3989.89 18.1288 -71.909 18.1288 -2760.55 GPRESSURE: 1276 -3932.31 -65.3555 -68.3545 -57.3575 -4001.89 14.1264 -73.1009 14.9484 -2769.07 ENERGY: 1276 2525.7441 3594.8188 5715.7687 6.3158 -89977.5033 2214.6317 0.0000 0.0000 0.0000 -75920.2242 0.0000 -75920.2242 -75920.2242 0.0000 -3554.6359 -3567.7582 369451.9076 -3554.6359 -3567.7582 LINE MINIMIZER BRACKET: DX 0.000272421 8.93233e-05 DU -0.272499 0.030548 DUDX -1948.15 -32.8325 595.203 PRESSURE: 1277 -3918.65 -60.711 -71.5737 -60.711 -3995.28 17.9316 -71.5737 17.9316 -2764.53 GPRESSURE: 1277 -3933.26 -65.5479 -67.9948 -57.4548 -4003.54 14.1352 -72.7347 14.8895 -2770.09 ENERGY: 1277 2526.3851 3594.7562 5715.8018 6.3149 -89977.8267 2214.3138 0.0000 0.0000 0.0000 -75920.2548 0.0000 -75920.2548 -75920.2548 0.0000 -3559.4887 -3568.9633 369451.9076 -3559.4887 -3568.9633 LINE MINIMIZER BRACKET: DX 8.93233e-06 8.0391e-05 DU -3.37467e-05 0.0305817 DUDX -32.8325 29.9705 595.203 LINE MINIMIZER REDUCING GRADIENT FROM 11462.1 TO 11.4621 PRESSURE: 1278 -3895.33 -61.4355 -65.8315 -61.4355 -3979.53 19.0554 -65.8315 19.0554 -2749.67 GPRESSURE: 1278 -3925.65 -65.4558 -62.9125 -58.5817 -4003.46 15.1136 -66.2732 16.0992 -2767.81 ENERGY: 1278 2523.4002 3597.3958 5715.4946 6.3109 -89984.9307 2217.5770 0.0000 0.0000 0.0000 -75924.7522 0.0000 -75924.7522 -75924.7522 0.0000 -3541.5099 -3565.6422 369451.9076 -3541.5099 -3565.6422 PRESSURE: 1279 -3873.11 -62.1433 -60.0284 -62.1433 -3964.78 20.1336 -60.0284 20.1336 -2736 GPRESSURE: 1279 -3918.24 -65.3469 -57.7494 -59.6956 -4003.53 16.0322 -59.7191 17.2479 -2765.83 ENERGY: 1279 2522.3624 3600.7552 5715.2090 6.3124 -89992.1371 2220.9948 0.0000 0.0000 0.0000 -75926.5033 0.0000 -75926.5033 -75926.5033 0.0000 -3524.6322 -3562.5295 369451.9076 -3524.6322 -3562.5295 PRESSURE: 1280 -3831.97 -63.5146 -48.2758 -63.5146 -3938.35 22.085 -48.2758 22.085 -2711.7 GPRESSURE: 1280 -3904.01 -65.0694 -47.2019 -61.8829 -4004.04 17.609 -46.3804 19.2704 -2762.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280 2526.1292 3609.6327 5714.7026 6.3321 -90006.6884 2228.2920 0.0000 0.0000 0.0000 -75921.5997 0.0000 -75921.5997 -75921.5997 0.0000 -3494.0035 -3556.7272 369451.9076 -3494.0035 -3556.7272 LINE MINIMIZER BRACKET: DX 0.000521103 0.00104221 DU -1.75107 4.90356 DUDX -6076.57 -694.123 10069.6 PRESSURE: 1281 -3868.84 -62.2775 -58.8602 -62.2775 -3961.97 20.3347 -58.8602 20.3347 -2733.37 GPRESSURE: 1281 -3916.82 -65.3176 -56.705 -59.9112 -4003.57 16.1995 -58.3985 17.4592 -2765.42 ENERGY: 1281 2522.3885 3601.5135 5715.1544 6.3134 -89993.5957 2221.6969 0.0000 0.0000 0.0000 -75926.5291 0.0000 -75926.5291 -75926.5291 0.0000 -3521.3941 -3561.9361 369451.9076 -3521.3941 -3561.9361 LINE MINIMIZER BRACKET: DX 0.000104221 0.000937985 DU -0.0257709 4.92933 DUDX -694.123 382.311 10069.6 PRESSURE: 1282 -3870.13 -62.232 -59.2145 -62.232 -3962.82 20.2667 -59.2145 20.2667 -2734.16 GPRESSURE: 1282 -3917.25 -65.3216 -57.0216 -59.8405 -4003.55 16.1424 -58.799 17.3883 -2765.54 ENERGY: 1282 2522.3724 3601.2802 5715.1709 6.3131 -89993.1515 2221.4830 0.0000 0.0000 0.0000 -75926.5319 0.0000 -75926.5319 -75926.5319 0.0000 -3522.3716 -3562.1147 369451.9076 -3522.3716 -3562.1147 LINE MINIMIZER BRACKET: DX 7.25769e-05 3.16437e-05 DU -0.0286411 0.00287025 DUDX -694.123 55.4306 382.311 PRESSURE: 1283 -3870.44 -62.2152 -59.2981 -62.2152 -3963.02 20.2546 -59.2981 20.2546 -2734.35 GPRESSURE: 1283 -3917.35 -65.3161 -57.0965 -59.8181 -4003.55 16.1325 -58.8933 17.3754 -2765.57 ENERGY: 1283 2522.3697 3601.2271 5715.1747 6.3130 -89993.0539 2221.4341 0.0000 0.0000 0.0000 -75926.5354 0.0000 -75926.5354 -75926.5354 0.0000 -3522.6008 -3562.1603 369451.9076 -3522.6008 -3562.1603 LINE MINIMIZER BRACKET: DX 6.53192e-05 7.25769e-06 DU -0.0320667 0.00342557 DUDX -694.123 -19.5207 55.4306 PRESSURE: 1284 -3870.41 -62.2164 -59.2891 -62.2164 -3963 20.2562 -59.2891 20.2562 -2734.33 GPRESSURE: 1284 -3917.34 -65.3163 -57.0884 -59.8199 -4003.55 16.1338 -58.8832 17.3772 -2765.57 ENERGY: 1284 2522.3699 3601.2324 5715.1743 6.3130 -89993.0645 2221.4390 0.0000 0.0000 0.0000 -75926.5359 0.0000 -75926.5359 -75926.5359 0.0000 -3522.5788 -3562.1567 369451.9076 -3522.5788 -3562.1567 LINE MINIMIZER BRACKET: DX 7.25769e-07 6.53192e-06 DU -0.0005758 0.00400137 DUDX -19.5207 -12.0236 55.4306 PRESSURE: 1285 -3870.38 -62.2202 -59.2818 -62.2202 -3962.98 20.2563 -59.2818 20.2563 -2734.32 GPRESSURE: 1285 -3917.33 -65.3195 -57.0821 -59.8241 -4003.55 16.134 -58.875 17.3774 -2765.57 ENERGY: 1285 2522.3701 3601.2372 5715.1740 6.3130 -89993.0712 2221.4434 0.0000 0.0000 0.0000 -75926.5336 0.0000 -75926.5336 -75926.5336 0.0000 -3522.5560 -3562.1503 369451.9076 -3522.5560 -3562.1503 LINE MINIMIZER BRACKET: DX 7.25769e-07 6.53192e-07 DU -0.0005758 0.0023707 DUDX -19.5207 -12.0236 -5.28697 PRESSURE: 1286 -3870.41 -62.2164 -59.2891 -62.2164 -3963 20.2562 -59.2891 20.2562 -2734.33 GPRESSURE: 1286 -3917.34 -65.3163 -57.0884 -59.8199 -4003.55 16.1338 -58.8832 17.3772 -2765.57 ENERGY: 1286 2522.3699 3601.2324 5715.1743 6.3130 -89993.0645 2221.4390 0.0000 0.0000 0.0000 -75926.5359 0.0000 -75926.5359 -75926.5359 0.0000 -3522.5788 -3562.1567 369451.9076 -3522.5788 -3562.1567 LINE MINIMIZER REDUCING GRADIENT FROM 14375.9 TO 14.3759 PRESSURE: 1287 -3883.97 -65.046 -59.2695 -65.046 -3971.55 18.5571 -59.2695 18.5571 -2739.49 GPRESSURE: 1287 -3920.16 -66.8845 -57.8648 -62.3739 -4005.13 15.7474 -57.9241 16.6081 -2764.06 ENERGY: 1287 2524.1187 3607.4393 5714.8666 6.3230 -90009.5524 2225.2941 0.0000 0.0000 0.0000 -75931.5106 0.0000 -75931.5106 -75931.5106 0.0000 -3531.6702 -3563.1134 369451.9076 -3531.6702 -3563.1134 PRESSURE: 1288 -3898.76 -67.8844 -59.2204 -67.8844 -3981.24 16.7965 -59.2204 16.7965 -2745.91 GPRESSURE: 1288 -3923.03 -68.4569 -58.5921 -64.9384 -4006.73 15.2833 -56.9016 15.758 -2762.66 ENERGY: 1288 2528.1073 3614.4564 5714.5861 6.3486 -90026.0453 2229.3452 0.0000 0.0000 0.0000 -75933.2016 0.0000 -75933.2016 -75933.2016 0.0000 -3541.9681 -3564.1426 369451.9076 -3541.9681 -3564.1426 PRESSURE: 1289 -3932.61 -73.5767 -58.886 -73.5767 -4004.36 13.1428 -58.886 13.1428 -2762.65 GPRESSURE: 1289 -3929.64 -71.6212 -59.7099 -70.099 -4010.39 14.1641 -54.5245 13.8467 -2760.33 ENERGY: 1289 2542.8164 3630.9253 5714.1061 6.4474 -90059.3879 2238.0325 0.0000 0.0000 0.0000 -75927.0603 0.0000 -75927.0603 -75927.0603 0.0000 -3566.5419 -3566.7853 369451.9076 -3566.5419 -3566.7853 LINE MINIMIZER BRACKET: DX 0.000458237 0.000916474 DU -1.691 6.14133 DUDX -7326.83 -273.936 13858.3 PRESSURE: 1290 -3901.9 -68.4342 -59.214 -68.4342 -3983.36 16.4295 -59.214 16.4295 -2747.36 GPRESSURE: 1290 -3923.66 -68.7523 -58.7344 -65.4333 -4007.11 15.1757 -56.6976 15.5705 -2762.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290 2529.1740 3615.9572 5714.5333 6.3557 -90029.3758 2230.1789 0.0000 0.0000 0.0000 -75933.1768 0.0000 -75933.1768 -75933.1768 0.0000 -3544.2053 -3564.3894 369451.9076 -3544.2053 -3564.3894 LINE MINIMIZER BRACKET: DX 0.000458237 9.16474e-05 DU -1.691 0.0247807 DUDX -7326.83 -273.936 1137.47 PRESSURE: 1291 -3899.56 -68.0204 -59.2159 -68.0204 -3981.78 16.7095 -59.2159 16.7095 -2746.28 GPRESSURE: 1291 -3923.21 -68.5283 -58.6251 -65.061 -4006.84 15.2615 -56.8471 15.7157 -2762.61 ENERGY: 1291 2528.3673 3614.8310 5714.5727 6.3503 -90026.8957 2229.5542 0.0000 0.0000 0.0000 -75933.2201 0.0000 -75933.2201 -75933.2201 0.0000 -3542.5394 -3564.2172 369451.9076 -3542.5394 -3564.2172 LINE MINIMIZER BRACKET: DX 2.3061e-05 6.85864e-05 DU -0.0185004 0.0432811 DUDX -273.936 81.1903 1137.47 PRESSURE: 1292 -3899.47 -68.0037 -59.2161 -68.0037 -3981.72 16.7158 -59.2161 16.7158 -2746.25 GPRESSURE: 1292 -3923.19 -68.518 -58.6216 -65.0453 -4006.82 15.2612 -56.8522 15.7173 -2762.61 ENERGY: 1292 2528.3410 3614.7935 5714.5741 6.3502 -90026.8076 2229.5333 0.0000 0.0000 0.0000 -75933.2156 0.0000 -75933.2156 -75933.2156 0.0000 -3542.4790 -3564.2064 369451.9076 -3542.4790 -3564.2064 LINE MINIMIZER BRACKET: DX 2.3061e-06 6.85864e-05 DU -0.00453742 0.0432811 DUDX 45.6724 81.1903 1137.47 PRESSURE: 1293 -3899.56 -68.0204 -59.2159 -68.0204 -3981.78 16.7095 -59.2159 16.7095 -2746.28 GPRESSURE: 1293 -3923.21 -68.5283 -58.6251 -65.061 -4006.84 15.2615 -56.8471 15.7157 -2762.61 ENERGY: 1293 2528.3673 3614.8310 5714.5727 6.3503 -90026.8957 2229.5542 0.0000 0.0000 0.0000 -75933.2201 0.0000 -75933.2201 -75933.2201 0.0000 -3542.5394 -3564.2172 369451.9076 -3542.5394 -3564.2172 LINE MINIMIZER REDUCING GRADIENT FROM 11045.6 TO 11.0456 PRESSURE: 1294 -3908.75 -65.7411 -61.8377 -65.7411 -3990.85 16.6826 -61.8377 16.6826 -2754.59 GPRESSURE: 1294 -3920.22 -66.3625 -62.33 -63.1111 -4005.41 16.5143 -60.0942 16.9625 -2762.03 ENERGY: 1294 2528.2394 3618.4872 5714.2916 6.3733 -90037.5073 2232.2566 0.0000 0.0000 0.0000 -75937.8591 0.0000 -75937.8591 -75937.8591 0.0000 -3551.3957 -3562.5524 369451.9076 -3551.3957 -3562.5524 PRESSURE: 1295 -3918.97 -63.406 -64.4195 -63.406 -4000.88 16.7253 -64.4195 16.7253 -2763.81 GPRESSURE: 1295 -3917.38 -64.1708 -65.9826 -61.1445 -4004.07 17.7972 -63.282 18.2468 -2761.5 ENERGY: 1295 2529.4539 3622.6883 5714.0294 6.4050 -90048.2084 2235.1056 0.0000 0.0000 0.0000 -75940.5262 0.0000 -75940.5262 -75940.5262 0.0000 -3561.2224 -3560.9816 369451.9076 -3561.2224 -3560.9816 PRESSURE: 1296 -3942.31 -58.7657 -69.5804 -58.7657 -4023.62 16.8542 -69.5804 16.8542 -2785.02 GPRESSURE: 1296 -3911.92 -59.926 -73.246 -57.3595 -4001.48 20.2955 -69.6001 20.7457 -2760.54 ENERGY: 1296 2535.9135 3632.7266 5713.5615 6.4948 -90069.7454 2241.2424 0.0000 0.0000 0.0000 -75939.8066 0.0000 -75939.8066 -75939.8066 0.0000 -3583.6481 -3557.9816 369451.9076 -3583.6481 -3557.9816 LINE MINIMIZER BRACKET: DX 0.000511106 0.00102221 DU -2.66702 0.719585 DUDX -7110.85 -3176.33 4701.57 PRESSURE: 1297 -3928.05 -61.5373 -66.5623 -61.5373 -4009.67 16.7649 -66.5623 16.7649 -2771.99 GPRESSURE: 1297 -3915.09 -62.449 -68.9917 -59.6073 -4002.91 18.8277 -65.9078 19.2767 -2761.03 ENERGY: 1297 2531.4477 3626.5330 5713.8288 6.4375 -90056.9534 2237.5467 0.0000 0.0000 0.0000 -75941.1597 0.0000 -75941.1597 -75941.1597 0.0000 -3569.9037 -3559.6793 369451.9076 -3569.9037 -3559.6793 LINE MINIMIZER BRACKET: DX 0.000418383 0.000603829 DU -0.633539 1.35312 DUDX -3176.33 45.9242 4701.57 PRESSURE: 1298 -3927.11 -61.7371 -66.3361 -61.7371 -4008.78 16.7662 -66.3361 16.7662 -2771.14 GPRESSURE: 1298 -3915.32 -62.6327 -68.6794 -59.7726 -4003.04 18.7314 -65.6342 19.1801 -2761.07 ENERGY: 1298 2531.2078 3626.1321 5713.8483 6.4340 -90056.0812 2237.2982 0.0000 0.0000 0.0000 -75941.1609 0.0000 -75941.1609 -75941.1609 0.0000 -3569.0115 -3559.8119 369451.9076 -3569.0115 -3559.8119 LINE MINIMIZER BRACKET: DX 0.000376544 4.18383e-05 DU -0.634716 0.00117709 DUDX -3176.33 -276.452 45.9242 PRESSURE: 1299 -3927.54 -61.6523 -66.4393 -61.6523 -4009.18 16.7656 -66.4393 16.7656 -2771.53 GPRESSURE: 1299 -3915.22 -62.555 -68.8215 -59.704 -4002.98 18.7753 -65.7584 19.2242 -2761.06 ENERGY: 1299 2531.3155 3626.3136 5713.8394 6.4356 -90056.4776 2237.4109 0.0000 0.0000 0.0000 -75941.1626 0.0000 -75941.1626 -75941.1626 0.0000 -3569.4163 -3559.7523 369451.9076 -3569.4163 -3559.7523 LINE MINIMIZER BRACKET: DX 1.89868e-05 2.28514e-05 DU -0.00174361 0.00292071 DUDX -276.452 -130.151 45.9242 PRESSURE: 1300 -3927.67 -61.622 -66.474 -61.622 -4009.3 16.77 -66.474 16.77 -2771.65 GPRESSURE: 1300 -3915.19 -62.5269 -68.8678 -59.678 -4002.96 18.793 -65.7996 19.2418 -2761.06 TIMING: 1300 CPU: 179.765, 0.136541/step Wall: 179.765, 0.136541/step, 0.102406 hours remaining, 2583.765625 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: 1300 2531.3486 3626.3688 5713.8367 6.4361 -90056.5984 2237.4451 0.0000 0.0000 0.0000 -75941.1631 0.0000 -75941.1631 -75941.1631 0.0000 -3569.5399 -3559.7348 369451.9076 -3569.5399 -3559.7348 LINE MINIMIZER BRACKET: DX 5.76463e-06 1.70868e-05 DU -0.000444889 0.0033656 DUDX -130.151 -85.7063 45.9242 PRESSURE: 1301 -3927.73 -61.6089 -66.4866 -61.6089 -4009.36 16.7677 -66.4866 16.7677 -2771.7 GPRESSURE: 1301 -3915.18 -62.5149 -68.8858 -59.6667 -4002.95 18.797 -65.8151 19.2455 -2761.06 ENERGY: 1301 2531.3635 3626.3937 5713.8355 6.4363 -90056.6549 2237.4605 0.0000 0.0000 0.0000 -75941.1654 0.0000 -75941.1654 -75941.1654 0.0000 -3569.5978 -3559.7292 369451.9076 -3569.5978 -3559.7292 LINE MINIMIZER BRACKET: DX 2.59031e-06 1.44965e-05 DU -0.00233726 0.00570285 DUDX -85.7063 -65.7395 45.9242 PRESSURE: 1302 -3927.76 -61.6029 -66.4938 -61.6029 -4009.39 16.7688 -66.4938 16.7688 -2771.73 GPRESSURE: 1302 -3915.17 -62.5094 -68.896 -59.6621 -4002.95 18.8014 -65.8239 19.25 -2761.06 ENERGY: 1302 2531.3719 3626.4076 5713.8349 6.4364 -90056.6847 2237.4691 0.0000 0.0000 0.0000 -75941.1649 0.0000 -75941.1649 -75941.1649 0.0000 -3569.6284 -3559.7240 369451.9076 -3569.6284 -3559.7240 LINE MINIMIZER BRACKET: DX 2.59031e-06 1.44965e-06 DU -0.00233726 0.000513563 DUDX -85.7063 -65.7395 -54.5718 PRESSURE: 1303 -3927.73 -61.6089 -66.4866 -61.6089 -4009.36 16.7677 -66.4866 16.7677 -2771.7 GPRESSURE: 1303 -3915.18 -62.5149 -68.8858 -59.6667 -4002.95 18.797 -65.8151 19.2455 -2761.06 ENERGY: 1303 2531.3635 3626.3937 5713.8355 6.4363 -90056.6549 2237.4605 0.0000 0.0000 0.0000 -75941.1654 0.0000 -75941.1654 -75941.1654 0.0000 -3569.5978 -3559.7292 369451.9076 -3569.5978 -3559.7292 LINE MINIMIZER REDUCING GRADIENT FROM 12148.5 TO 12.1485 PRESSURE: 1304 -3923.32 -59.8319 -62.8673 -59.8319 -4011.16 13.3587 -62.8673 13.3587 -2767.81 GPRESSURE: 1304 -3919.35 -60.8003 -65.8007 -58.4315 -4011.62 15.1958 -63.1208 15.9521 -2766.18 ENERGY: 1304 2526.0730 3624.8285 5713.5234 6.4335 -90056.9104 2240.2813 0.0000 0.0000 0.0000 -75945.7707 0.0000 -75945.7707 -75945.7707 0.0000 -3567.4325 -3565.7169 369451.9076 -3567.4325 -3565.7169 PRESSURE: 1305 -3919.9 -57.9773 -59.2176 -57.9773 -4013.87 9.96014 -59.2176 9.96014 -2764.91 GPRESSURE: 1305 -3923.59 -59.0331 -62.664 -57.1448 -4020.32 11.5736 -60.3673 12.6478 -2771.36 ENERGY: 1305 2522.4440 3623.8179 5713.2269 6.4317 -90057.1778 2243.2489 0.0000 0.0000 0.0000 -75948.0083 0.0000 -75948.0083 -75948.0083 0.0000 -3566.2258 -3571.7556 369451.9076 -3566.2258 -3571.7556 PRESSURE: 1306 -3916.28 -54.2399 -51.8907 -54.2399 -4022.05 3.14363 -51.8907 3.14363 -2762.08 GPRESSURE: 1306 -3932.57 -55.5285 -56.3075 -54.6543 -4037.85 4.23078 -54.7405 5.95028 -2781.89 ENERGY: 1306 2520.1811 3623.4604 5712.6807 6.4311 -90057.8578 2249.6258 0.0000 0.0000 0.0000 -75945.4787 0.0000 -75945.4787 -75945.4787 0.0000 -3566.8021 -3584.1038 369451.9076 -3566.8021 -3584.1038 LINE MINIMIZER BRACKET: DX 0.000470355 0.00094071 DU -2.23759 2.52962 DUDX -7208.66 -2265.25 7641.86 PRESSURE: 1307 -3918.69 -57.1356 -57.5775 -57.1356 -4015.33 8.37072 -57.5775 8.37072 -2763.9 GPRESSURE: 1307 -3925.58 -58.2356 -61.2529 -56.5772 -4024.23 9.87594 -59.1247 11.0958 -2773.73 ENERGY: 1307 2521.3389 3623.5406 5713.0965 6.4312 -90057.2845 2244.6548 0.0000 0.0000 0.0000 -75948.2225 0.0000 -75948.2225 -75948.2225 0.0000 -3565.9731 -3574.5147 369451.9076 -3565.9731 -3574.5147 LINE MINIMIZER BRACKET: DX 0.00021506 0.00072565 DU -0.214225 2.74385 DUDX -2265.25 -3.25731 7641.86 LINE MINIMIZER REDUCING GRADIENT FROM 13142.8 TO 13.1428 PRESSURE: 1308 -3921.21 -59.4638 -59.8837 -59.4638 -4014.13 14.0982 -59.8837 14.0982 -2762.36 GPRESSURE: 1308 -3930.5 -59.5649 -62.9238 -58.3834 -4024.95 15.15 -61.8016 16.5501 -2777.27 ENERGY: 1308 2519.0945 3620.2507 5712.7511 6.3846 -90059.0646 2247.6591 0.0000 0.0000 0.0000 -75952.9246 0.0000 -75952.9246 -75952.9246 0.0000 -3565.8978 -3577.5748 369451.9076 -3565.8978 -3577.5748 PRESSURE: 1309 -3924.85 -61.8004 -62.1832 -61.8004 -4013.94 19.9066 -62.1832 19.9066 -2761.85 GPRESSURE: 1309 -3935.58 -60.9307 -64.5689 -60.229 -4025.78 20.459 -64.441 22.0402 -2780.83 ENERGY: 1309 2518.4732 3617.5354 5712.4245 6.3433 -90060.9036 2250.8054 0.0000 0.0000 0.0000 -75955.3218 0.0000 -75955.3218 -75955.3218 0.0000 -3566.8816 -3580.7311 369451.9076 -3566.8816 -3580.7311 PRESSURE: 1310 -3935.46 -66.278 -66.5909 -66.278 -4016.6 31.5179 -66.5909 31.5179 -2764.09 GPRESSURE: 1310 -3946.19 -63.5566 -67.6125 -63.8267 -4027.67 30.9233 -69.4428 32.8736 -2788.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310 2522.1043 3613.8285 5711.8283 6.2764 -90064.7833 2257.5274 0.0000 0.0000 0.0000 -75953.2184 0.0000 -75953.2184 -75953.2184 0.0000 -3572.0498 -3587.3658 369451.9076 -3572.0498 -3587.3658 LINE MINIMIZER BRACKET: DX 0.000442342 0.000884685 DU -2.39715 2.10338 DUDX -7952.61 -2760.33 7642.17 PRESSURE: 1311 -3927.28 -63.0534 -63.3631 -63.0534 -4014.2 22.9888 -63.3631 22.9888 -2762 GPRESSURE: 1311 -3938.38 -61.6744 -65.3882 -61.232 -4026.2 23.2532 -65.7913 24.9339 -2782.76 ENERGY: 1311 2518.8099 3616.3138 5712.2569 6.3233 -90061.8943 2252.5547 0.0000 0.0000 0.0000 -75955.6357 0.0000 -75955.6357 -75955.6357 0.0000 -3567.8246 -3582.4460 369451.9076 -3567.8246 -3582.4460 LINE MINIMIZER BRACKET: DX 0.000237649 0.000647036 DU -0.313898 2.41727 DUDX -2760.33 31.1941 7642.17 PRESSURE: 1312 -3927.02 -62.9227 -63.2459 -62.9227 -4014.16 22.673 -63.2459 22.673 -2761.98 GPRESSURE: 1312 -3938.11 -61.5938 -65.3085 -61.125 -4026.15 22.9669 -65.6571 24.6378 -2782.57 ENERGY: 1312 2518.7551 3616.4285 5712.2734 6.3253 -90061.7975 2252.3779 0.0000 0.0000 0.0000 -75955.6373 0.0000 -75955.6373 -75955.6373 0.0000 -3567.7197 -3582.2767 369451.9076 -3567.7197 -3582.2767 LINE MINIMIZER BRACKET: DX 0.000213884 2.37649e-05 DU -0.315547 0.00164855 DUDX -2760.33 -248.096 31.1941 PRESSURE: 1313 -3927.12 -62.9747 -63.2967 -62.9747 -4014.17 22.7975 -63.2967 22.7975 -2761.98 GPRESSURE: 1313 -3938.21 -61.626 -65.3449 -61.1674 -4026.16 23.08 -65.7146 24.7545 -2782.64 ENERGY: 1313 2518.7759 3616.3835 5712.2670 6.3245 -90061.8302 2252.4470 0.0000 0.0000 0.0000 -75955.6323 0.0000 -75955.6323 -75955.6323 0.0000 -3567.7550 -3582.3376 369451.9076 -3567.7550 -3582.3376 LINE MINIMIZER BRACKET: DX 0.000213884 9.28603e-06 DU -0.315547 0.00497123 DUDX -2760.33 -248.096 -138.95 PRESSURE: 1314 -3927.02 -62.9227 -63.2459 -62.9227 -4014.16 22.673 -63.2459 22.673 -2761.98 GPRESSURE: 1314 -3938.11 -61.5938 -65.3085 -61.125 -4026.15 22.9669 -65.6571 24.6378 -2782.57 ENERGY: 1314 2518.7551 3616.4285 5712.2734 6.3253 -90061.7975 2252.3779 0.0000 0.0000 0.0000 -75955.6373 0.0000 -75955.6373 -75955.6373 0.0000 -3567.7197 -3582.2767 369451.9076 -3567.7197 -3582.2767 LINE MINIMIZER REDUCING GRADIENT FROM 13308.8 TO 13.3088 PRESSURE: 1315 -3939.97 -62.3446 -64.76 -62.3446 -4027.4 18.1001 -64.76 18.1001 -2777.88 GPRESSURE: 1315 -3932.92 -60.5272 -65.2803 -59.5912 -4022.61 18.7274 -66.0737 20.2292 -2783.04 ENERGY: 1315 2523.3603 3614.3954 5711.9947 6.2819 -90071.8835 2255.4788 0.0000 0.0000 0.0000 -75960.3725 0.0000 -75960.3725 -75960.3725 0.0000 -3581.7486 -3579.5219 369451.9076 -3581.7486 -3579.5219 PRESSURE: 1316 -3954.1 -61.675 -66.342 -61.675 -4041.62 13.5505 -66.342 13.5505 -2794.75 GPRESSURE: 1316 -3928 -59.4013 -65.2936 -57.9988 -4019.14 14.4458 -66.5222 15.7838 -2783.5 ENERGY: 1316 2529.5029 3612.8779 5711.7360 6.2508 -90082.0513 2258.7107 0.0000 0.0000 0.0000 -75962.9730 0.0000 -75962.9730 -75962.9730 0.0000 -3596.8262 -3576.8816 369451.9076 -3596.8262 -3576.8816 PRESSURE: 1317 -3985.34 -60.2594 -69.5529 -60.2594 -4072.94 4.58498 -69.5529 4.58498 -2831.7 GPRESSURE: 1317 -3918.32 -57.1694 -65.3048 -54.8518 -4012.37 5.81633 -67.352 6.82985 -2784.72 ENERGY: 1317 2546.4029 3611.3916 5711.2788 6.2259 -90102.5037 2265.5720 0.0000 0.0000 0.0000 -75961.6325 0.0000 -75961.6325 -75961.6325 0.0000 -3629.9899 -3571.8036 369451.9076 -3629.9899 -3571.8036 LINE MINIMIZER BRACKET: DX 0.000434932 0.000869863 DU -2.60046 1.34046 DUDX -8379.58 -3447.75 6436.53 PRESSURE: 1318 -3964.43 -61.1951 -67.4739 -61.1951 -4052.02 10.3994 -67.4739 10.3994 -2807.05 GPRESSURE: 1318 -3924.61 -58.6261 -65.3271 -56.8998 -4016.79 11.4412 -66.846 12.6684 -2783.89 ENERGY: 1318 2534.6466 3612.1308 5711.5689 6.2366 -90089.1022 2261.0214 0.0000 0.0000 0.0000 -75963.4979 0.0000 -75963.4979 -75963.4979 0.0000 -3607.8338 -3575.0967 369451.9076 -3607.8338 -3575.0967 LINE MINIMIZER BRACKET: DX 0.000300583 0.00056928 DU -0.524923 1.86538 DUDX -3447.75 -36.2767 6436.53 PRESSURE: 1319 -3966.43 -61.1085 -67.6757 -61.1085 -4054.05 9.82143 -67.6757 9.82143 -2809.44 GPRESSURE: 1319 -3923.96 -58.4843 -65.3205 -56.7002 -4016.35 10.8876 -66.8922 12.0933 -2783.97 ENERGY: 1319 2535.7035 3612.0170 5711.5384 6.2346 -90090.4369 2261.4662 0.0000 0.0000 0.0000 -75963.4773 0.0000 -75963.4773 -75963.4773 0.0000 -3609.9695 -3574.7598 369451.9076 -3609.9695 -3574.7598 LINE MINIMIZER BRACKET: DX 0.000300583 5.6928e-05 DU -0.524923 0.0206426 DUDX -3447.75 -36.2767 610.225 PRESSURE: 1320 -3964.63 -61.1868 -67.4929 -61.1868 -4052.23 10.3438 -67.4929 10.3438 -2807.28 GPRESSURE: 1320 -3924.54 -58.6121 -65.325 -56.8801 -4016.75 11.3879 -66.8498 12.6129 -2783.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320 2534.7511 3612.1190 5711.5658 6.2364 -90089.2341 2261.0658 0.0000 0.0000 0.0000 -75963.4960 0.0000 -75963.4960 -75963.4960 0.0000 -3608.0449 -3575.0612 369451.9076 -3608.0449 -3575.0612 LINE MINIMIZER BRACKET: DX 0.000300583 5.6928e-06 DU -0.524923 0.00194286 DUDX -3447.75 -36.2767 28.3834 PRESSURE: 1321 -3964.45 -61.1943 -67.4757 -61.1943 -4052.04 10.3927 -67.4757 10.3927 -2807.07 GPRESSURE: 1321 -3924.61 -58.6248 -65.3268 -56.8979 -4016.78 11.4346 -66.8463 12.6618 -2783.89 ENERGY: 1321 2534.6570 3612.1296 5711.5686 6.2366 -90089.1151 2261.0258 0.0000 0.0000 0.0000 -75963.4975 0.0000 -75963.4975 -75963.4975 0.0000 -3607.8547 -3575.0928 369451.9076 -3607.8547 -3575.0928 LINE MINIMIZER BRACKET: DX 0.000300583 5.6928e-07 DU -0.524923 0.000442377 DUDX -3447.75 -36.2767 -29.8137 PRESSURE: 1322 -3964.43 -61.1951 -67.4739 -61.1951 -4052.02 10.3994 -67.4739 10.3994 -2807.05 GPRESSURE: 1322 -3924.61 -58.6261 -65.3271 -56.8998 -4016.79 11.4412 -66.846 12.6684 -2783.89 ENERGY: 1322 2534.6466 3612.1308 5711.5689 6.2366 -90089.1022 2261.0214 0.0000 0.0000 0.0000 -75963.4979 0.0000 -75963.4979 -75963.4979 0.0000 -3607.8338 -3575.0967 369451.9076 -3607.8338 -3575.0967 LINE MINIMIZER REDUCING GRADIENT FROM 12788 TO 12.788 PRESSURE: 1323 -3965.24 -60.7389 -67.0935 -60.7389 -4050.64 13.2753 -67.0935 13.2753 -2806.39 GPRESSURE: 1323 -3919.3 -59.1047 -63.8762 -57.2621 -4008.54 14.3657 -64.5927 15.0091 -2774.19 ENERGY: 1323 2537.3918 3609.6396 5711.3311 6.2331 -90096.8273 2264.3176 0.0000 0.0000 0.0000 -75967.9140 0.0000 -75967.9140 -75967.9140 0.0000 -3607.4245 -3567.3444 369451.9076 -3607.4245 -3567.3444 PRESSURE: 1324 -3967.11 -60.2144 -66.7753 -60.2144 -4050.3 16.2264 -66.7753 16.2264 -2806.77 GPRESSURE: 1324 -3914.16 -59.5434 -62.4504 -57.5953 -4000.47 17.2972 -62.3515 17.3621 -2764.56 ENERGY: 1324 2541.6135 3607.6824 5711.1095 6.2361 -90104.6581 2267.7274 0.0000 0.0000 0.0000 -75970.2893 0.0000 -75970.2893 -75970.2893 0.0000 -3608.0585 -3559.7310 369451.9076 -3608.0585 -3559.7310 PRESSURE: 1325 -3973.98 -59.0969 -66.1603 -59.0969 -4052.52 22.2779 -66.1603 22.2779 -2810.93 GPRESSURE: 1325 -3904.29 -60.4413 -59.53 -58.3081 -3984.69 23.0996 -57.7479 21.9973 -2745.86 ENERGY: 1325 2554.4870 3605.3708 5710.7147 6.2611 -90120.6606 2274.8939 0.0000 0.0000 0.0000 -75968.9329 0.0000 -75968.9329 -75968.9329 0.0000 -3612.4760 -3544.9491 369451.9076 -3612.4760 -3544.9491 LINE MINIMIZER BRACKET: DX 0.000430188 0.000860376 DU -2.37525 1.35635 DUDX -7959.26 -3127.41 6555.8 PRESSURE: 1326 -3968.95 -59.8759 -66.5585 -59.8759 -4050.63 18.2315 -66.5585 18.2315 -2807.63 GPRESSURE: 1326 -3910.83 -59.8637 -61.4811 -57.8481 -3995.19 19.2557 -60.8299 18.9283 -2758.24 ENERGY: 1326 2545.2374 3606.6768 5710.9711 6.2416 -90109.9337 2270.0581 0.0000 0.0000 0.0000 -75970.7489 0.0000 -75970.7489 -75970.7489 0.0000 -3609.0679 -3554.7571 369451.9076 -3609.0679 -3554.7571 LINE MINIMIZER BRACKET: DX 0.000286014 0.000574362 DU -0.459642 1.81599 DUDX -3127.41 87.8396 6555.8 PRESSURE: 1327 -3968.74 -59.9113 -66.5869 -59.9113 -4050.57 18.0259 -66.5869 18.0259 -2807.5 GPRESSURE: 1327 -3911.16 -59.8329 -61.5854 -57.8239 -3995.71 19.0561 -60.9894 18.7678 -2758.85 ENERGY: 1327 2544.8456 3606.7667 5710.9846 6.2409 -90109.3947 2269.8227 0.0000 0.0000 0.0000 -75970.7342 0.0000 -75970.7342 -75970.7342 0.0000 -3608.9364 -3555.2422 369451.9076 -3608.9364 -3555.2422 LINE MINIMIZER BRACKET: DX 2.86014e-05 0.000574362 DU -0.0147307 1.81599 DUDX -233.844 87.8396 6555.8 PRESSURE: 1328 -3968.93 -59.8787 -66.5626 -59.8787 -4050.63 18.2114 -66.5626 18.2114 -2807.62 GPRESSURE: 1328 -3910.87 -59.8599 -61.493 -57.8452 -3995.25 19.2359 -60.8471 18.9127 -2758.31 ENERGY: 1328 2545.1979 3606.6857 5710.9724 6.2415 -90109.8850 2270.0345 0.0000 0.0000 0.0000 -75970.7530 0.0000 -75970.7530 -75970.7530 0.0000 -3609.0599 -3554.8111 369451.9076 -3609.0599 -3554.8111 LINE MINIMIZER BRACKET: DX 2.57413e-05 2.86014e-06 DU -0.0188337 0.00410302 DUDX -233.844 55.6682 87.8396 PRESSURE: 1329 -3968.9 -59.8846 -66.5655 -59.8846 -4050.62 18.1893 -66.5655 18.1893 -2807.61 GPRESSURE: 1329 -3910.89 -59.8601 -61.5026 -57.8458 -3995.29 19.2143 -60.8618 18.8945 -2758.36 ENERGY: 1329 2545.1624 3606.6937 5710.9736 6.2415 -90109.8305 2270.0133 0.0000 0.0000 0.0000 -75970.7461 0.0000 -75970.7461 -75970.7461 0.0000 -3609.0418 -3554.8486 369451.9076 -3609.0418 -3554.8486 LINE MINIMIZER BRACKET: DX 2.57413e-06 2.86014e-06 DU -0.00694872 0.00410302 DUDX 26.7028 55.6682 87.8396 PRESSURE: 1330 -3968.93 -59.8787 -66.5626 -59.8787 -4050.63 18.2114 -66.5626 18.2114 -2807.62 GPRESSURE: 1330 -3910.87 -59.8599 -61.493 -57.8452 -3995.25 19.2359 -60.8471 18.9127 -2758.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330 2545.1979 3606.6857 5710.9724 6.2415 -90109.8850 2270.0345 0.0000 0.0000 0.0000 -75970.7530 0.0000 -75970.7530 -75970.7530 0.0000 -3609.0599 -3554.8111 369451.9076 -3609.0599 -3554.8111 LINE MINIMIZER REDUCING GRADIENT FROM 10813.4 TO 10.8134 PRESSURE: 1331 -3941.43 -59.9565 -67.996 -59.9565 -4024.84 18.8508 -67.996 18.8508 -2787.7 GPRESSURE: 1331 -3905.6 -60.4697 -63.6992 -58.4126 -3991.39 20.1884 -62.3762 18.9103 -2755.17 ENERGY: 1331 2540.2213 3603.6757 5710.7351 6.2433 -90108.4125 2272.7046 0.0000 0.0000 0.0000 -75974.8324 0.0000 -75974.8324 -75974.8324 0.0000 -3584.6579 -3550.7190 369451.9076 -3584.6579 -3550.7190 PRESSURE: 1332 -3914.85 -60.0207 -69.4358 -60.0207 -3999.97 19.5682 -69.4358 19.5682 -2768.72 GPRESSURE: 1332 -3900.48 -61.0979 -65.9029 -58.9966 -3987.73 21.1619 -63.8981 18.9332 -2752.2 ENERGY: 1332 2536.4923 3601.0849 5710.5105 6.2464 -90107.0766 2275.4608 0.0000 0.0000 0.0000 -75977.2816 0.0000 -75977.2816 -75977.2816 0.0000 -3561.1839 -3546.8004 369451.9076 -3561.1839 -3546.8004 PRESSURE: 1333 -3864.17 -60.0664 -72.1483 -60.0664 -3952.32 21.1458 -72.1483 21.1458 -2733.08 GPRESSURE: 1333 -3890.44 -62.354 -70.1259 -60.1762 -3980.35 23.0819 -66.7152 18.9287 -2746.21 ENERGY: 1333 2532.7786 3597.1599 5710.0995 6.2565 -90104.3458 2281.2374 0.0000 0.0000 0.0000 -75976.8140 0.0000 -75976.8140 -75976.8140 0.0000 -3516.5260 -3538.9977 369451.9076 -3516.5260 -3538.9977 LINE MINIMIZER BRACKET: DX 0.000454156 0.000908312 DU -2.44923 0.467596 DUDX -7040.94 -3266.07 4299.82 PRESSURE: 1334 -3892.52 -60.0882 -70.6241 -60.0882 -3979 20.2364 -70.6241 20.2364 -2752.85 GPRESSURE: 1334 -3896.08 -61.6785 -67.7457 -59.539 -3984.49 22.0061 -65.1402 18.9493 -2749.51 ENERGY: 1334 2534.2755 3599.1841 5710.3267 6.2501 -90105.8445 2277.9121 0.0000 0.0000 0.0000 -75977.8958 0.0000 -75977.8958 -75977.8958 0.0000 -3541.4559 -3543.3613 369451.9076 -3541.4559 -3543.3613 LINE MINIMIZER BRACKET: DX 0.000392319 0.000515993 DU -0.614206 1.0818 DUDX -3266.07 -1.41188 4299.82 LINE MINIMIZER REDUCING GRADIENT FROM 14094.8 TO 14.0948 PRESSURE: 1335 -3867.4 -60.1123 -68.5589 -60.1123 -3955.84 18.4235 -68.5589 18.4235 -2735.92 GPRESSURE: 1335 -3887.32 -62.168 -65.7383 -58.8486 -3977.26 21.0101 -63.2865 17.5554 -2744.85 ENERGY: 1335 2530.7554 3598.3001 5710.0867 6.2568 -90108.4422 2280.7142 0.0000 0.0000 0.0000 -75982.3290 0.0000 -75982.3290 -75982.3290 0.0000 -3519.7188 -3536.4770 369451.9076 -3519.7188 -3536.4770 PRESSURE: 1336 -3843.41 -60.1072 -66.4222 -60.1072 -3933.74 16.6409 -66.4222 16.6409 -2720.12 GPRESSURE: 1336 -3878.79 -62.6723 -63.6424 -58.1695 -3970.22 19.9691 -61.3276 16.1217 -2740.37 ENERGY: 1336 2528.8040 3597.8816 5709.8635 6.2717 -90111.1547 2283.6302 0.0000 0.0000 0.0000 -75984.7036 0.0000 -75984.7036 -75984.7036 0.0000 -3499.0913 -3529.7909 369451.9076 -3499.0913 -3529.7909 PRESSURE: 1337 -3798.49 -60.0327 -62.012 -60.0327 -3892.38 13.2402 -62.012 13.2402 -2691.59 GPRESSURE: 1337 -3861.98 -63.7375 -59.2566 -56.8905 -3956.34 17.845 -57.1871 13.1959 -2731.64 ENERGY: 1337 2529.6162 3598.4419 5709.4675 6.3258 -90116.6008 2289.8140 0.0000 0.0000 0.0000 -75982.9355 0.0000 -75982.9355 -75982.9355 0.0000 -3460.8204 -3516.6519 369451.9076 -3460.8204 -3516.6519 LINE MINIMIZER BRACKET: DX 0.00038863 0.000777261 DU -2.37458 1.76813 DUDX -8659.96 -3214.83 7720.15 PRESSURE: 1338 -3829.82 -60.0647 -65.1711 -60.0647 -3921.25 15.6542 -65.1711 15.6542 -2711.37 GPRESSURE: 1338 -3873.81 -62.9494 -62.4054 -57.7596 -3966.14 19.3863 -60.1665 15.3046 -2737.8 ENERGY: 1338 2528.3903 3597.8528 5709.7406 6.2842 -90112.7535 2285.3918 0.0000 0.0000 0.0000 -75985.0939 0.0000 -75985.0939 -75985.0939 0.0000 -3487.4810 -3525.9176 369451.9076 -3487.4810 -3525.9176 LINE MINIMIZER BRACKET: DX 0.000227588 0.000549672 DU -0.390278 2.1584 DUDX -3214.83 -20.2375 7720.15 PRESSURE: 1339 -3826.56 -60.0658 -64.8638 -60.0658 -3918.26 15.4116 -64.8638 15.4116 -2709.3 GPRESSURE: 1339 -3872.59 -63.028 -62.1013 -57.674 -3965.13 19.238 -59.8791 15.1005 -2737.19 ENERGY: 1339 2528.3712 3597.8697 5709.7117 6.2877 -90113.1212 2285.8233 0.0000 0.0000 0.0000 -75985.0576 0.0000 -75985.0576 -75985.0576 0.0000 -3484.7083 -3524.9669 369451.9076 -3484.7083 -3524.9669 LINE MINIMIZER BRACKET: DX 0.000227588 5.49672e-05 DU -0.390278 0.036297 DUDX -3214.83 -20.2375 752.242 PRESSURE: 1340 -3829.5 -60.0615 -65.1456 -60.0615 -3920.94 15.6275 -65.1456 15.6275 -2711.16 GPRESSURE: 1340 -3873.69 -62.9541 -62.3802 -57.7481 -3966.02 19.3691 -60.1434 15.2818 -2737.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340 2528.3870 3597.8540 5709.7377 6.2845 -90112.7854 2285.4348 0.0000 0.0000 0.0000 -75985.0873 0.0000 -75985.0873 -75985.0873 0.0000 -3487.1977 -3525.8174 369451.9076 -3487.1977 -3525.8174 LINE MINIMIZER BRACKET: DX 0.000227588 5.49672e-06 DU -0.390278 0.0065071 DUDX -3214.83 -20.2375 57.0364 PRESSURE: 1341 -3829.79 -60.0632 -65.1689 -60.0632 -3921.22 15.654 -65.1689 15.654 -2711.35 GPRESSURE: 1341 -3873.8 -62.9488 -62.4033 -57.7572 -3966.12 19.3871 -60.1645 15.3049 -2737.8 ENERGY: 1341 2528.3900 3597.8529 5709.7403 6.2842 -90112.7538 2285.3961 0.0000 0.0000 0.0000 -75985.0904 0.0000 -75985.0904 -75985.0904 0.0000 -3487.4496 -3525.9045 369451.9076 -3487.4496 -3525.9045 LINE MINIMIZER BRACKET: DX 0.000227588 5.49672e-07 DU -0.390278 0.00349356 DUDX -3214.83 -20.2375 -12.516 PRESSURE: 1342 -3829.82 -60.0647 -65.1711 -60.0647 -3921.25 15.6542 -65.1711 15.6542 -2711.37 GPRESSURE: 1342 -3873.81 -62.9494 -62.4054 -57.7596 -3966.14 19.3863 -60.1665 15.3046 -2737.8 ENERGY: 1342 2528.3903 3597.8528 5709.7406 6.2842 -90112.7535 2285.3918 0.0000 0.0000 0.0000 -75985.0939 0.0000 -75985.0939 -75985.0939 0.0000 -3487.4810 -3525.9176 369451.9076 -3487.4810 -3525.9176 LINE MINIMIZER REDUCING GRADIENT FROM 15126 TO 15.126 PRESSURE: 1343 -3838.66 -61.0791 -67.037 -61.0791 -3927.27 18.18 -67.037 18.18 -2716.28 GPRESSURE: 1343 -3874.46 -65.0648 -63.5075 -58.2263 -3962.97 22.1922 -62.1126 18.4774 -2736.29 ENERGY: 1343 2530.7227 3600.3234 5709.5155 6.3078 -90125.2345 2288.5541 0.0000 0.0000 0.0000 -75989.8112 0.0000 -75989.8112 -75989.8112 0.0000 -3494.0699 -3524.5746 369451.9076 -3494.0699 -3524.5746 PRESSURE: 1344 -3848.71 -62.0475 -68.8679 -62.0475 -3934.22 20.7628 -68.8679 20.7628 -2722.35 GPRESSURE: 1344 -3875.35 -67.1644 -64.5575 -58.6739 -3959.76 24.9774 -63.9922 21.621 -2734.88 ENERGY: 1344 2534.3374 3603.2341 5709.3091 6.3406 -90137.7996 2291.8370 0.0000 0.0000 0.0000 -75992.7414 0.0000 -75992.7414 -75992.7414 0.0000 -3501.7605 -3523.3295 369451.9076 -3501.7605 -3523.3295 PRESSURE: 1345 -3872.03 -63.9115 -72.4725 -63.9115 -3951.35 26.2678 -72.4725 26.2678 -2737.85 GPRESSURE: 1345 -3877.33 -71.3316 -66.5502 -59.5601 -3953.66 30.6306 -67.6108 28.0064 -2732.26 ENERGY: 1345 2545.4288 3610.3755 5708.9525 6.4342 -90163.1533 2298.7769 0.0000 0.0000 0.0000 -75993.1854 0.0000 -75993.1854 -75993.1854 0.0000 -3520.4104 -3521.0847 369451.9076 -3520.4104 -3521.0847 PRESSURE: 1346 -3931.53 -67.5999 -78.9823 -67.5999 -3997.65 38.2539 -78.9823 38.2539 -2782.18 GPRESSURE: 1346 -3882.25 -79.7327 -69.7266 -61.4697 -3941.72 41.9013 -73.8966 40.723 -2727.79 ENERGY: 1346 2583.2350 3629.9366 5708.4635 6.7354 -90214.4881 2314.2472 0.0000 0.0000 0.0000 -75971.8703 0.0000 -75971.8703 -75971.8703 0.0000 -3570.4537 -3517.2535 369451.9076 -3570.4537 -3517.2535 LINE MINIMIZER BRACKET: DX 0.000746226 0.00149245 DU -0.443993 21.3151 DUDX -5430.67 4345.89 24269.7 PRESSURE: 1347 -3861.24 -63.1068 -70.9184 -63.1068 -3943.32 23.8101 -70.9184 23.8101 -2730.45 GPRESSURE: 1347 -3876.41 -69.5052 -65.709 -59.1762 -3956.32 28.1464 -66.064 25.2035 -2733.35 ENERGY: 1347 2539.9150 3607.0180 5709.1001 6.3884 -90151.9602 2295.6623 0.0000 0.0000 0.0000 -75993.8764 0.0000 -75993.8764 -75993.8764 0.0000 -3511.6660 -3522.0246 369451.9076 -3511.6660 -3522.0246 LINE MINIMIZER BRACKET: DX 0.000418043 0.000328182 DU -1.13503 0.691042 DUDX -5430.67 34.512 4345.89 PRESSURE: 1348 -3859.94 -63.0077 -70.7274 -63.0077 -3942.36 23.4895 -70.7274 23.4895 -2729.57 GPRESSURE: 1348 -3876.32 -69.2764 -65.6102 -59.1311 -3956.67 27.8195 -65.8729 24.8336 -2733.5 ENERGY: 1348 2539.2844 3606.6148 5709.1200 6.3831 -90150.5512 2295.2726 0.0000 0.0000 0.0000 -75993.8763 0.0000 -75993.8763 -75993.8763 0.0000 -3510.6257 -3522.1618 369451.9076 -3510.6257 -3522.1618 LINE MINIMIZER BRACKET: DX 4.18043e-05 0.000328182 DU -0.000118856 0.691042 DUDX -513.297 34.512 4345.89 LINE MINIMIZER REDUCING GRADIENT FROM 12795.8 TO 12.7958 PRESSURE: 1349 -3879.85 -65.1119 -65.6998 -65.1119 -3970.23 18.0619 -65.6998 18.0619 -2740.83 GPRESSURE: 1349 -3874.3 -73.0974 -62.7127 -62.3637 -3963.01 19.9668 -63.859 16.9881 -2733.55 ENERGY: 1349 2540.9898 3611.4785 5708.7684 6.3914 -90168.6369 2300.3387 0.0000 0.0000 0.0000 -76000.6700 0.0000 -76000.6700 -76000.6700 0.0000 -3530.3053 -3523.6223 369451.9076 -3530.3053 -3523.6223 PRESSURE: 1350 -3903.21 -67.2874 -60.5013 -67.2874 -4001.64 12.6518 -60.5013 12.6518 -2755.91 GPRESSURE: 1350 -3872.48 -77.0549 -59.6289 -65.7347 -3969.61 11.9262 -61.62 8.95601 -2734 TIMING: 1350 CPU: 186.802, 0.140732/step Wall: 186.802, 0.140732/step, 0.103595 hours remaining, 2582.960938 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: 1350 2547.7327 3618.1817 5708.4685 6.4028 -90186.8753 2305.8170 0.0000 0.0000 0.0000 -76000.2726 0.0000 -76000.2726 -76000.2726 0.0000 -3553.5861 -3525.3645 369451.9076 -3553.5861 -3525.3645 LINE MINIMIZER BRACKET: DX 0.000809181 0.000809181 DU -6.79368 0.397407 DUDX -12795.8 -3965.96 4889.83 PRESSURE: 1351 -3889.79 -66.06 -63.4058 -66.06 -3983.79 15.6386 -63.4058 15.6386 -2747.08 GPRESSURE: 1351 -3873.44 -74.8329 -61.361 -63.8349 -3965.94 16.3983 -62.8866 13.4243 -2733.71 ENERGY: 1351 2543.3674 3614.2339 5708.6286 6.3961 -90176.7329 2302.7240 0.0000 0.0000 0.0000 -76001.3829 0.0000 -76001.3829 -76001.3829 0.0000 -3540.2198 -3524.3636 369451.9076 -3540.2198 -3524.3636 LINE MINIMIZER BRACKET: DX 0.000360009 0.000449172 DU -0.712905 1.11031 DUDX -3965.96 -30.3358 4889.83 PRESSURE: 1352 -3891.07 -66.1938 -63.1252 -66.1938 -3985.52 15.3463 -63.1252 15.3463 -2747.9 GPRESSURE: 1352 -3873.33 -75.0644 -61.1986 -64.0367 -3966.29 15.9594 -62.7698 12.9868 -2733.72 ENERGY: 1352 2543.7341 3614.6032 5708.6119 6.3967 -90177.7318 2303.0274 0.0000 0.0000 0.0000 -76001.3586 0.0000 -76001.3586 -76001.3586 0.0000 -3541.4929 -3524.4458 369451.9076 -3541.4929 -3524.4458 LINE MINIMIZER BRACKET: DX 0.000360009 4.49172e-05 DU -0.712905 0.0242878 DUDX -3965.96 -30.3358 461.179 PRESSURE: 1353 -3889.92 -66.0705 -63.3764 -66.0705 -3983.97 15.6085 -63.3764 15.6085 -2747.16 GPRESSURE: 1353 -3873.43 -74.8536 -61.3432 -63.8521 -3965.98 16.3537 -62.8736 13.3799 -2733.71 ENERGY: 1353 2543.4034 3614.2706 5708.6269 6.3962 -90176.8351 2302.7542 0.0000 0.0000 0.0000 -76001.3838 0.0000 -76001.3838 -76001.3838 0.0000 -3540.3491 -3524.3742 369451.9076 -3540.3491 -3524.3742 LINE MINIMIZER BRACKET: DX 4.49172e-06 4.04255e-05 DU -0.000936839 0.0252246 DUDX -30.3358 18.8165 461.179 PRESSURE: 1354 -3889.91 -66.0693 -63.3792 -66.0693 -3983.95 15.6114 -63.3792 15.6114 -2747.15 GPRESSURE: 1354 -3873.43 -74.8514 -61.3449 -63.8503 -3965.97 16.3581 -62.8748 13.3844 -2733.71 ENERGY: 1354 2543.3998 3614.2669 5708.6271 6.3962 -90176.8250 2302.7512 0.0000 0.0000 0.0000 -76001.3838 0.0000 -76001.3838 -76001.3838 0.0000 -3540.3363 -3524.3732 369451.9076 -3540.3363 -3524.3732 LINE MINIMIZER BRACKET: DX 4.04255e-06 4.49172e-07 DU -0.000952593 1.5754e-05 DUDX -30.3358 13.902 18.8165 PRESSURE: 1355 -3889.9 -66.0683 -63.3818 -66.0683 -3983.93 15.6141 -63.3818 15.6141 -2747.14 GPRESSURE: 1355 -3873.43 -74.8495 -61.3464 -63.8487 -3965.97 16.3621 -62.8759 13.3883 -2733.71 ENERGY: 1355 2543.3966 3614.2636 5708.6272 6.3962 -90176.8159 2302.7485 0.0000 0.0000 0.0000 -76001.3838 0.0000 -76001.3838 -76001.3838 0.0000 -3540.3247 -3524.3724 369451.9076 -3540.3247 -3524.3724 LINE MINIMIZER BRACKET: DX 3.63829e-06 4.04255e-07 DU -0.000965192 1.25987e-05 DUDX -30.3358 9.47907 13.902 LINE MINIMIZER REDUCING GRADIENT FROM 11850.6 TO 11.8506 PRESSURE: 1356 -3887.54 -66.9911 -61.3513 -66.9911 -3979.16 17.7901 -61.3513 17.7901 -2748.06 GPRESSURE: 1356 -3876.15 -74.1632 -61.1856 -63.5401 -3965.15 18.2798 -62.509 15.4089 -2740.25 ENERGY: 1356 2538.0034 3615.7280 5708.4093 6.3625 -90178.4673 2304.6045 0.0000 0.0000 0.0000 -76005.3596 0.0000 -76005.3596 -76005.3596 0.0000 -3538.2507 -3527.1865 369451.9076 -3538.2507 -3527.1865 PRESSURE: 1357 -3886.09 -67.8933 -59.2801 -67.8933 -3975.22 19.9764 -59.2801 19.9764 -2749.82 GPRESSURE: 1357 -3879.03 -73.4643 -60.9819 -63.2186 -3964.44 20.17 -62.0997 17.3951 -2746.89 ENERGY: 1357 2533.6841 3617.5907 5708.2040 6.3319 -90180.2103 2306.5524 0.0000 0.0000 0.0000 -76007.8472 0.0000 -76007.8472 -76007.8472 0.0000 -3537.0457 -3530.1204 369451.9076 -3537.0457 -3530.1204 PRESSURE: 1358 -3885.78 -69.5714 -55.0835 -69.5714 -3969.55 24.4701 -55.0835 24.4701 -2755.75 GPRESSURE: 1358 -3885.03 -71.9386 -60.5358 -62.4514 -3963.05 23.966 -61.2157 21.36 -2760.33 ENERGY: 1358 2528.2716 3622.5094 5707.8315 6.2799 -90183.7725 2310.7331 0.0000 0.0000 0.0000 -76008.1470 0.0000 -76008.1470 -76008.1470 0.0000 -3537.0275 -3536.1350 369451.9076 -3537.0275 -3536.1350 PRESSURE: 1359 -3894.94 -72.9128 -46.1987 -72.9128 -3967.57 33.6155 -46.1987 33.6155 -2777.69 GPRESSURE: 1359 -3897.64 -68.8493 -59.2014 -60.8963 -3960.86 31.2909 -58.9532 28.9585 -2788.31 ENERGY: 1359 2530.4184 3637.1098 5707.2390 6.2132 -90191.4123 2320.3066 0.0000 0.0000 0.0000 -75990.1253 0.0000 -75990.1253 -75990.1253 0.0000 -3546.7318 -3548.9378 369451.9076 -3546.7318 -3548.9378 LINE MINIMIZER BRACKET: DX 0.000804653 0.00160931 DU -0.299786 18.0217 DUDX -4222.93 3439.61 18930.5 PRESSURE: 1360 -3885.56 -68.8643 -56.9837 -68.8643 -3971.75 22.4064 -56.9837 22.4064 -2752.64 GPRESSURE: 1360 -3882.34 -72.6802 -60.742 -62.8454 -3963.68 22.2352 -61.6219 19.5554 -2754.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360 2530.1802 3620.0935 5707.9933 6.3018 -90182.1620 2308.7992 0.0000 0.0000 0.0000 -76008.7939 0.0000 -76008.7939 -76008.7939 0.0000 -3536.6510 -3533.4070 369451.9076 -3536.6510 -3533.4070 LINE MINIMIZER BRACKET: DX 0.000441646 0.000363007 DU -0.946702 0.646915 DUDX -4222.93 -22.4065 3439.61 PRESSURE: 1361 -3885.55 -68.9496 -56.7985 -68.9496 -3971.51 22.6131 -56.7985 22.6131 -2752.92 GPRESSURE: 1361 -3882.61 -72.6198 -60.726 -62.822 -3963.62 22.4104 -61.5846 19.7374 -2754.81 ENERGY: 1361 2529.9499 3620.3205 5707.9766 6.2995 -90182.3222 2308.9890 0.0000 0.0000 0.0000 -76008.7866 0.0000 -76008.7866 -76008.7866 0.0000 -3536.6596 -3533.6782 369451.9076 -3536.6596 -3533.6782 LINE MINIMIZER BRACKET: DX 0.000441646 3.63007e-05 DU -0.946702 0.00737141 DUDX -4222.93 -22.4065 323.282 PRESSURE: 1362 -3885.56 -68.8722 -56.9668 -68.8722 -3971.72 22.4226 -56.9668 22.4226 -2752.67 GPRESSURE: 1362 -3882.37 -72.6735 -60.7419 -62.8424 -3963.67 22.2486 -61.6197 19.5693 -2754.26 ENERGY: 1362 2530.1568 3620.1161 5707.9916 6.3016 -90182.1779 2308.8182 0.0000 0.0000 0.0000 -76008.7937 0.0000 -76008.7937 -76008.7937 0.0000 -3536.6515 -3533.4338 369451.9076 -3536.6515 -3533.4338 LINE MINIMIZER BRACKET: DX 0.000441646 3.63007e-06 DU -0.946702 0.000243046 DUDX -4222.93 -22.4065 12.1989 PRESSURE: 1363 -3885.56 -68.864 -56.981 -68.864 -3971.74 22.4086 -56.981 22.4086 -2752.64 GPRESSURE: 1363 -3882.35 -72.6783 -60.7414 -62.8439 -3963.67 22.2369 -61.6211 19.5572 -2754.2 ENERGY: 1363 2530.1773 3620.0963 5707.9931 6.3018 -90182.1611 2308.8016 0.0000 0.0000 0.0000 -76008.7911 0.0000 -76008.7911 -76008.7911 0.0000 -3536.6481 -3533.4073 369451.9076 -3536.6481 -3533.4073 LINE MINIMIZER BRACKET: DX 0.000441646 4.55109e-07 DU -0.946702 0.00288249 DUDX -4222.93 -22.4065 -18.0574 PRESSURE: 1364 -3885.56 -68.8643 -56.9837 -68.8643 -3971.75 22.4064 -56.9837 22.4064 -2752.64 GPRESSURE: 1364 -3882.34 -72.6802 -60.742 -62.8454 -3963.68 22.2352 -61.6219 19.5554 -2754.2 ENERGY: 1364 2530.1802 3620.0935 5707.9933 6.3018 -90182.1620 2308.7992 0.0000 0.0000 0.0000 -76008.7939 0.0000 -76008.7939 -76008.7939 0.0000 -3536.6510 -3533.4070 369451.9076 -3536.6510 -3533.4070 LINE MINIMIZER REDUCING GRADIENT FROM 12514.9 TO 12.5149 PRESSURE: 1365 -3895.44 -76.7107 -55.2144 -76.7107 -3977.42 23.8233 -55.2144 23.8233 -2756.87 GPRESSURE: 1365 -3893.51 -76.9565 -61.7028 -68.3059 -3970.11 24.9902 -61.3139 22.2489 -2761.52 ENERGY: 1365 2526.1256 3622.0182 5707.6536 6.2320 -90191.5523 2314.3425 0.0000 0.0000 0.0000 -76015.1805 0.0000 -76015.1805 -76015.1805 0.0000 -3543.2412 -3541.7117 369451.9076 -3543.2412 -3541.7117 PRESSURE: 1366 -3908.8 -84.6793 -53.2014 -84.6793 -3986.35 25.2139 -53.2014 25.2139 -2764.43 GPRESSURE: 1366 -3905.13 -81.3092 -62.4656 -73.8532 -3976.74 27.5956 -60.7871 24.784 -2769.14 ENERGY: 1366 2526.6705 3625.5144 5707.3715 6.1902 -90201.1301 2320.2891 0.0000 0.0000 0.0000 -76015.0944 0.0000 -76015.0944 -76015.0944 0.0000 -3553.1929 -3550.3354 369451.9076 -3553.1929 -3550.3354 LINE MINIMIZER BRACKET: DX 0.00076882 0.00076882 DU -6.38652 0.0860621 DUDX -12514.9 -4131.79 4306.82 PRESSURE: 1367 -3901.57 -80.5967 -54.2352 -80.5967 -3981.38 24.4861 -54.2352 24.4861 -2760.1 GPRESSURE: 1367 -3899.18 -79.0911 -62.0663 -71.0174 -3973.33 26.2577 -61.0554 23.487 -2765.16 ENERGY: 1367 2525.8150 3623.5239 5707.5091 6.2082 -90196.2074 2317.1856 0.0000 0.0000 0.0000 -76015.9657 0.0000 -76015.9657 -76015.9657 0.0000 -3547.6835 -3545.8884 369451.9076 -3547.6835 -3545.8884 LINE MINIMIZER BRACKET: DX 0.00037427 0.00039455 DU -0.785216 0.871278 DUDX -4131.79 -31.6808 4306.82 PRESSURE: 1368 -3902.26 -81.0161 -54.1326 -81.0161 -3981.85 24.5744 -54.1326 24.5744 -2760.49 GPRESSURE: 1368 -3899.77 -79.325 -62.1056 -71.3119 -3973.69 26.4081 -61.0289 23.6346 -2765.54 ENERGY: 1368 2525.8458 3623.7044 5707.4946 6.2060 -90196.7032 2317.4910 0.0000 0.0000 0.0000 -76015.9613 0.0000 -76015.9613 -76015.9613 0.0000 -3548.2007 -3546.3346 369451.9076 -3548.2007 -3546.3346 LINE MINIMIZER BRACKET: DX 0.00037427 3.9455e-05 DU -0.785216 0.00436166 DUDX -4131.79 -31.6808 401.347 PRESSURE: 1369 -3901.64 -80.6458 -54.2233 -80.6458 -3981.44 24.4948 -54.2233 24.4948 -2760.15 GPRESSURE: 1369 -3899.24 -79.1192 -62.0701 -71.0524 -3973.38 26.2735 -61.0523 23.5024 -2765.2 ENERGY: 1369 2525.8178 3623.5438 5707.5075 6.2079 -90196.2654 2317.2196 0.0000 0.0000 0.0000 -76015.9688 0.0000 -76015.9688 -76015.9688 0.0000 -3547.7436 -3545.9408 369451.9076 -3547.7436 -3545.9408 LINE MINIMIZER BRACKET: DX 4.39422e-06 3.50608e-05 DU -0.0031062 0.00746785 DUDX -31.6808 16.5121 401.347 PRESSURE: 1370 -3901.64 -80.6404 -54.2242 -80.6404 -3981.43 24.4942 -54.2242 24.4942 -2760.15 GPRESSURE: 1370 -3899.24 -79.1159 -62.0695 -71.0484 -3973.37 26.2721 -61.0524 23.501 -2765.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370 2525.8175 3623.5418 5707.5076 6.2079 -90196.2581 2317.2162 0.0000 0.0000 0.0000 -76015.9670 0.0000 -76015.9670 -76015.9670 0.0000 -3547.7360 -3545.9341 369451.9076 -3547.7360 -3545.9341 LINE MINIMIZER BRACKET: DX 4.39422e-07 3.50608e-05 DU -0.00179615 0.00746785 DUDX 11.6912 16.5121 401.347 PRESSURE: 1371 -3901.64 -80.6458 -54.2233 -80.6458 -3981.44 24.4948 -54.2233 24.4948 -2760.15 GPRESSURE: 1371 -3899.24 -79.1192 -62.0701 -71.0524 -3973.38 26.2735 -61.0523 23.5024 -2765.2 ENERGY: 1371 2525.8178 3623.5438 5707.5075 6.2079 -90196.2654 2317.2196 0.0000 0.0000 0.0000 -76015.9688 0.0000 -76015.9688 -76015.9688 0.0000 -3547.7436 -3545.9408 369451.9076 -3547.7436 -3545.9408 LINE MINIMIZER REDUCING GRADIENT FROM 13649.1 TO 13.6491 PRESSURE: 1372 -3910.94 -79.0894 -55.4104 -79.0894 -3993.29 21.101 -55.4104 21.101 -2767.64 GPRESSURE: 1372 -3900.18 -77.1921 -63.1569 -70.0154 -3977.59 22.9665 -61.5957 19.9233 -2766.71 ENERGY: 1372 2528.4353 3624.6695 5707.3449 6.1942 -90206.8324 2320.1909 0.0000 0.0000 0.0000 -76019.9976 0.0000 -76019.9976 -76019.9976 0.0000 -3557.2917 -3548.1586 369451.9076 -3557.2917 -3548.1586 PRESSURE: 1373 -3921.19 -77.6381 -56.4508 -77.6381 -4006.06 17.6706 -56.4508 17.6706 -2776.05 GPRESSURE: 1373 -3901.25 -75.3705 -64.1075 -69.089 -3981.91 19.5967 -61.9966 16.2895 -2768.31 ENERGY: 1373 2532.3140 3626.2179 5707.1963 6.1851 -90217.4664 2323.2706 0.0000 0.0000 0.0000 -76022.2825 0.0000 -76022.2825 -76022.2825 0.0000 -3567.7692 -3550.4900 369451.9076 -3567.7692 -3550.4900 PRESSURE: 1374 -3944.69 -74.7811 -58.4181 -74.7811 -4034.38 10.6801 -58.4181 10.6801 -2795.48 GPRESSURE: 1374 -3903.91 -71.7618 -65.9472 -67.288 -3990.88 12.6679 -62.7171 8.83418 -2771.65 ENERGY: 1374 2543.8581 3630.5843 5706.9407 6.1812 -90238.9498 2329.7690 0.0000 0.0000 0.0000 -76021.6164 0.0000 -76021.6164 -76021.6164 0.0000 -3591.5173 -3555.4790 369451.9076 -3591.5173 -3555.4790 LINE MINIMIZER BRACKET: DX 0.000362401 0.000724802 DU -2.28487 0.66608 DUDX -8812.15 -3964.33 5773.02 PRESSURE: 1375 -3930.32 -76.5004 -57.2772 -76.5004 -4017.17 14.8472 -57.2772 14.8472 -2783.55 GPRESSURE: 1375 -3902.32 -73.9273 -64.8748 -68.3831 -3985.55 16.8124 -62.3145 13.2866 -2769.68 ENERGY: 1375 2536.3907 3627.7860 5707.0859 6.1812 -90226.2035 2325.8529 0.0000 0.0000 0.0000 -76022.9068 0.0000 -76022.9068 -76022.9068 0.0000 -3577.0142 -3552.5145 369451.9076 -3577.0142 -3552.5145 LINE MINIMIZER BRACKET: DX 0.000294202 0.000430601 DU -0.624335 1.29042 DUDX -3964.33 -19.4875 5773.02 PRESSURE: 1376 -3931.68 -76.326 -57.4029 -76.326 -4018.83 14.4195 -57.4029 14.4195 -2784.66 GPRESSURE: 1376 -3902.45 -73.7093 -64.9921 -68.27 -3986.08 16.3886 -62.3667 12.8317 -2769.84 ENERGY: 1376 2537.0571 3628.0389 5707.0705 6.1809 -90227.4597 2326.2371 0.0000 0.0000 0.0000 -76022.8751 0.0000 -76022.8751 -76022.8751 0.0000 -3578.3910 -3552.7895 369451.9076 -3578.3910 -3552.7895 LINE MINIMIZER BRACKET: DX 0.000294202 4.30601e-05 DU -0.624335 0.0317164 DUDX -3964.33 -19.4875 558.863 PRESSURE: 1377 -3930.47 -76.4801 -57.2929 -76.4801 -4017.34 14.8035 -57.2929 14.8035 -2783.67 GPRESSURE: 1377 -3902.34 -73.9023 -64.8899 -68.369 -3985.61 16.7692 -62.323 13.2403 -2769.7 ENERGY: 1377 2536.4565 3627.8110 5707.0843 6.1812 -90226.3360 2325.8912 0.0000 0.0000 0.0000 -76022.9117 0.0000 -76022.9117 -76022.9117 0.0000 -3577.1585 -3552.5495 369451.9076 -3577.1585 -3552.5495 LINE MINIMIZER BRACKET: DX 4.30601e-06 3.87541e-05 DU -0.0048513 0.0365677 DUDX -19.4875 38.2828 558.863 PRESSURE: 1378 -3930.45 -76.4856 -57.2914 -76.4856 -4017.32 14.8073 -57.2914 14.8073 -2783.66 GPRESSURE: 1378 -3902.34 -73.9083 -64.8885 -68.374 -3985.6 16.773 -62.3222 13.2445 -2769.7 ENERGY: 1378 2536.4499 3627.8085 5707.0845 6.1812 -90226.3216 2325.8874 0.0000 0.0000 0.0000 -76022.9100 0.0000 -76022.9100 -76022.9100 0.0000 -3577.1428 -3552.5447 369451.9076 -3577.1428 -3552.5447 LINE MINIMIZER BRACKET: DX 4.30601e-07 3.87541e-05 DU -0.00164822 0.0365677 DUDX 32.4855 38.2828 558.863 PRESSURE: 1379 -3930.47 -76.4801 -57.2929 -76.4801 -4017.34 14.8035 -57.2929 14.8035 -2783.67 GPRESSURE: 1379 -3902.34 -73.9023 -64.8899 -68.369 -3985.61 16.7692 -62.323 13.2403 -2769.7 ENERGY: 1379 2536.4565 3627.8110 5707.0843 6.1812 -90226.3360 2325.8912 0.0000 0.0000 0.0000 -76022.9117 0.0000 -76022.9117 -76022.9117 0.0000 -3577.1585 -3552.5495 369451.9076 -3577.1585 -3552.5495 LINE MINIMIZER REDUCING GRADIENT FROM 12779.7 TO 12.7797 PRESSURE: 1380 -3927.66 -77.8521 -58.6724 -77.8521 -4009.5 15.7054 -58.6724 15.7054 -2778.63 GPRESSURE: 1380 -3899.55 -75.4854 -65.2281 -70.8386 -3977.77 17.2426 -62.3394 13.5787 -2762.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380 2537.6922 3627.1874 5706.9583 6.1772 -90233.0326 2328.1060 0.0000 0.0000 0.0000 -76026.9115 0.0000 -76026.9115 -76026.9115 0.0000 -3571.9331 -3546.5332 369451.9076 -3571.9331 -3546.5332 PRESSURE: 1381 -3925.77 -79.3107 -60.042 -79.3107 -4002.44 16.711 -60.042 16.711 -2774.61 GPRESSURE: 1381 -3896.86 -77.1495 -65.5899 -73.3885 -3969.94 17.7956 -62.3724 14.0064 -2755.08 ENERGY: 1381 2539.8639 3626.9263 5706.8441 6.1736 -90239.8549 2330.4206 0.0000 0.0000 0.0000 -76029.6264 0.0000 -76029.6264 -76029.6264 0.0000 -3567.6087 -3540.6295 369451.9076 -3567.6087 -3540.6295 PRESSURE: 1382 -3924.37 -82.3117 -62.635 -82.3117 -3990.61 18.6596 -62.635 18.6596 -2768.89 GPRESSURE: 1382 -3891.44 -80.5351 -66.2466 -78.5596 -3954.26 18.7733 -62.3625 14.7339 -2740.68 ENERGY: 1382 2547.0149 3627.4915 5706.6514 6.1679 -90253.5290 2335.3612 0.0000 0.0000 0.0000 -76030.8421 0.0000 -76030.8421 -76030.8421 0.0000 -3561.2890 -3528.7911 369451.9076 -3561.2890 -3528.7911 PRESSURE: 1383 -3931.72 -88.6405 -67.2529 -88.6405 -3976.7 22.663 -67.2529 22.663 -2767.34 GPRESSURE: 1383 -3881 -87.4846 -67.3175 -89.161 -3923.31 20.5958 -62.0565 16.0917 -2712.47 ENERGY: 1383 2572.5779 3632.9747 5706.4077 6.1620 -90281.6528 2346.5814 0.0000 0.0000 0.0000 -76016.9491 0.0000 -76016.9491 -76016.9491 0.0000 -3558.5849 -3505.5963 369451.9076 -3558.5849 -3505.5963 LINE MINIMIZER BRACKET: DX 0.000738473 0.00147695 DU -1.21562 13.8929 DUDX -5426.25 1961.7 16911 PRESSURE: 1384 -3924.47 -81.4783 -61.9921 -81.4783 -3993.52 18.1548 -61.9921 18.1548 -2770.09 GPRESSURE: 1384 -3892.95 -79.6031 -66.1215 -77.14 -3958.53 18.5431 -62.418 14.5668 -2744.55 ENERGY: 1384 2544.7002 3627.1943 5706.6991 6.1692 -90249.8027 2333.9759 0.0000 0.0000 0.0000 -76031.0640 0.0000 -76031.0640 -76031.0640 0.0000 -3562.6956 -3532.0110 369451.9076 -3562.6956 -3532.0110 LINE MINIMIZER BRACKET: DX 0.000537707 0.000200766 DU -1.43761 0.221985 DUDX -5426.25 -51.2358 1961.7 PRESSURE: 1385 -3924.47 -81.5525 -62.0654 -81.5525 -3993.23 18.2109 -62.0654 18.2109 -2769.97 GPRESSURE: 1385 -3892.82 -79.6867 -66.1429 -77.2727 -3958.11 18.5714 -62.4219 14.5887 -2744.17 ENERGY: 1385 2544.9192 3627.2192 5706.6942 6.1691 -90250.1846 2334.1130 0.0000 0.0000 0.0000 -76031.0700 0.0000 -76031.0700 -76031.0700 0.0000 -3562.5545 -3531.6987 369451.9076 -3562.5545 -3531.6987 LINE MINIMIZER BRACKET: DX 2.00766e-05 0.00018069 DU -0.00592097 0.227906 DUDX -51.2358 149.902 1961.7 PRESSURE: 1386 -3924.47 -81.5427 -62.0539 -81.5427 -3993.28 18.2035 -62.0539 18.2035 -2770 GPRESSURE: 1386 -3892.84 -79.6753 -66.1399 -77.253 -3958.18 18.5689 -62.4222 14.587 -2744.24 ENERGY: 1386 2544.8821 3627.2149 5706.6950 6.1691 -90250.1227 2334.0899 0.0000 0.0000 0.0000 -76031.0717 0.0000 -76031.0717 -76031.0717 0.0000 -3562.5806 -3531.7538 369451.9076 -3562.5806 -3531.7538 LINE MINIMIZER BRACKET: DX 1.66938e-05 3.38287e-06 DU -0.00762842 0.00170745 DUDX -51.2358 116.046 149.902 PRESSURE: 1387 -3924.47 -81.5358 -62.0475 -81.5358 -3993.3 18.2004 -62.0475 18.2004 -2770.01 GPRESSURE: 1387 -3892.86 -79.6675 -66.1381 -77.2414 -3958.21 18.5681 -62.4216 14.5869 -2744.27 ENERGY: 1387 2544.8636 3627.2128 5706.6954 6.1691 -90250.0902 2334.0783 0.0000 0.0000 0.0000 -76031.0709 0.0000 -76031.0709 -76031.0709 0.0000 -3562.5921 -3531.7797 369451.9076 -3562.5921 -3531.7797 LINE MINIMIZER BRACKET: DX 1.69041e-06 3.38287e-06 DU -0.000764747 0.00170745 DUDX 99.1019 116.046 149.902 PRESSURE: 1388 -3924.47 -81.5427 -62.0539 -81.5427 -3993.28 18.2035 -62.0539 18.2035 -2770 GPRESSURE: 1388 -3892.84 -79.6753 -66.1399 -77.253 -3958.18 18.5689 -62.4222 14.587 -2744.24 ENERGY: 1388 2544.8821 3627.2149 5706.6950 6.1691 -90250.1227 2334.0899 0.0000 0.0000 0.0000 -76031.0717 0.0000 -76031.0717 -76031.0717 0.0000 -3562.5806 -3531.7538 369451.9076 -3562.5806 -3531.7538 LINE MINIMIZER REDUCING GRADIENT FROM 11741.9 TO 11.7419 PRESSURE: 1389 -3866.34 -77.7967 -54.3337 -77.7967 -3941.48 17.8135 -54.3337 17.8135 -2732.3 GPRESSURE: 1389 -3866.97 -73.6584 -56.6563 -73.7416 -3938.33 18.5941 -53.7318 16.4215 -2728.5 ENERGY: 1389 2537.0357 3621.2929 5706.4907 6.1838 -90246.3334 2338.2424 0.0000 0.0000 0.0000 -76037.0880 0.0000 -76037.0880 -76037.0880 0.0000 -3513.3737 -3511.2669 369451.9076 -3513.3737 -3511.2669 PRESSURE: 1390 -3811.46 -73.9344 -46.5598 -73.9344 -3892.94 17.2655 -46.5598 17.2655 -2697.82 GPRESSURE: 1390 -3841.45 -67.5299 -47.1744 -70.1344 -3918.93 18.45 -45.0447 18.0823 -2713.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390 2533.2325 3616.5892 5706.3262 6.2166 -90242.9121 2342.7696 0.0000 0.0000 0.0000 -76037.7779 0.0000 -76037.7779 -76037.7779 0.0000 -3467.4037 -3491.1879 369451.9076 -3467.4037 -3491.1879 PRESSURE: 1391 -3711.49 -66.4127 -30.6236 -66.4127 -3804.56 15.9819 -30.6236 15.9819 -2637.46 GPRESSURE: 1391 -3791.52 -55.4649 -27.9911 -63.1404 -3880.33 17.9346 -27.4286 21.2235 -2682.86 ENERGY: 1391 2537.8005 3610.8367 5706.1169 6.3366 -90236.5974 2353.0344 0.0000 0.0000 0.0000 -76022.4723 0.0000 -76022.4723 -76022.4723 0.0000 -3384.5031 -3451.5718 369451.9076 -3384.5031 -3451.5718 LINE MINIMIZER BRACKET: DX 0.000753588 0.00150718 DU -0.689915 15.3056 DUDX -4464.47 2845.81 17620.5 PRESSURE: 1392 -3831.85 -75.3892 -49.5141 -75.3892 -3910.94 17.4857 -49.5141 17.4857 -2710.53 GPRESSURE: 1392 -3851.07 -69.8425 -50.7682 -71.4885 -3926.24 18.5183 -48.3398 17.4688 -2718.98 ENERGY: 1392 2534.1954 3618.2253 5706.3838 6.2021 -90244.1887 2341.0116 0.0000 0.0000 0.0000 -76038.1705 0.0000 -76038.1705 -76038.1705 0.0000 -3484.4414 -3498.7635 369451.9076 -3484.4414 -3498.7635 LINE MINIMIZER BRACKET: DX 0.000468506 0.000285082 DU -1.08256 0.392641 DUDX -4464.47 75.8043 2845.81 PRESSURE: 1393 -3835.25 -75.6266 -50.0022 -75.6266 -3913.96 17.5202 -50.0022 17.5202 -2712.68 GPRESSURE: 1393 -3852.66 -70.2206 -51.3616 -71.7084 -3927.46 18.5286 -48.8863 17.3672 -2719.95 ENERGY: 1393 2534.4091 3618.5109 5706.3938 6.1999 -90244.4122 2340.7280 0.0000 0.0000 0.0000 -76038.1705 0.0000 -76038.1705 -76038.1705 0.0000 -3487.2945 -3500.0229 369451.9076 -3487.2945 -3500.0229 LINE MINIMIZER BRACKET: DX 4.68506e-05 0.000285082 DU -3.97866e-05 0.392641 DUDX -378.925 75.8043 2845.81 LINE MINIMIZER REDUCING GRADIENT FROM 14148.7 TO 14.1487 PRESSURE: 1394 -3807.59 -81.1567 -58.8119 -81.1567 -3880.67 12.9379 -58.8119 12.9379 -2680.95 GPRESSURE: 1394 -3843.6 -75.8385 -58.0514 -79.5437 -3913.46 14.7141 -56.5493 15.7264 -2702.49 ENERGY: 1394 2531.3861 3613.3463 5706.1309 6.2482 -90246.1253 2344.8260 0.0000 0.0000 0.0000 -76044.1880 0.0000 -76044.1880 -76044.1880 0.0000 -3456.4039 -3486.5164 369451.9076 -3456.4039 -3486.5164 PRESSURE: 1395 -3783.94 -86.7057 -67.523 -86.7057 -3850.84 8.2701 -67.523 8.2701 -2652.63 GPRESSURE: 1395 -3835.3 -81.4452 -64.6945 -87.387 -3899.7 10.7492 -64.1571 13.9662 -2685.31 ENERGY: 1395 2534.1323 3609.6878 5705.9169 6.3294 -90248.0417 2349.3585 0.0000 0.0000 0.0000 -76042.6168 0.0000 -76042.6168 -76042.6168 0.0000 -3429.1363 -3473.4394 369451.9076 -3429.1363 -3473.4394 LINE MINIMIZER BRACKET: DX 0.000688138 0.000688138 DU -6.01748 1.57119 DUDX -14148.7 -3182.52 7836.8 PRESSURE: 1396 -3800.36 -82.7691 -61.367 -82.7691 -3871.71 11.5482 -61.367 11.5482 -2672.35 GPRESSURE: 1396 -3841.17 -77.4697 -60.0005 -81.8248 -3909.51 13.5372 -58.7798 15.1871 -2697.45 ENERGY: 1396 2531.5897 3612.1258 5706.0635 6.2684 -90246.7069 2346.0996 0.0000 0.0000 0.0000 -76044.5598 0.0000 -76044.5598 -76044.5598 0.0000 -3448.1391 -3482.7129 369451.9076 -3448.1391 -3482.7129 LINE MINIMIZER BRACKET: DX 0.000200339 0.0004878 DU -0.371891 1.94308 DUDX -3182.52 19.3358 7836.8 PRESSURE: 1397 -3801.06 -82.6114 -61.1092 -82.6114 -3872.59 11.6801 -61.1092 11.6801 -2673.21 GPRESSURE: 1397 -3841.41 -77.3101 -59.8038 -81.5997 -3909.91 13.6476 -58.5539 15.2347 -2697.96 ENERGY: 1397 2531.5473 3612.2421 5706.0701 6.2663 -90246.6506 2345.9706 0.0000 0.0000 0.0000 -76044.5543 0.0000 -76044.5543 -76044.5543 0.0000 -3448.9546 -3483.0945 369451.9076 -3448.9546 -3483.0945 LINE MINIMIZER BRACKET: DX 2.00339e-05 0.0004878 DU -0.00554525 1.94308 DUDX -301.124 19.3358 7836.8 PRESSURE: 1398 -3800.43 -82.7529 -61.3406 -82.7529 -3871.8 11.5615 -61.3406 11.5615 -2672.44 GPRESSURE: 1398 -3841.2 -77.4531 -59.9802 -81.8019 -3909.55 13.5483 -58.7566 15.192 -2697.5 ENERGY: 1398 2531.5852 3612.1374 5706.0642 6.2682 -90246.7017 2346.0867 0.0000 0.0000 0.0000 -76044.5600 0.0000 -76044.5600 -76044.5600 0.0000 -3448.2209 -3482.7516 369451.9076 -3448.2209 -3482.7516 LINE MINIMIZER BRACKET: DX 1.80305e-05 2.00339e-06 DU -0.00569442 0.00014917 DUDX -301.124 -12.721 19.3358 LINE MINIMIZER REDUCING GRADIENT FROM 12266 TO 12.266 PRESSURE: 1399 -3807.73 -78.7386 -59.8574 -78.7386 -3878.62 10.905 -59.8574 10.905 -2680.99 GPRESSURE: 1399 -3840.22 -75.482 -58.1838 -79.9626 -3908.24 12.6477 -56.9139 14.6598 -2699.08 ENERGY: 1399 2535.2803 3610.9287 5705.9126 6.2938 -90254.7635 2347.9375 0.0000 0.0000 0.0000 -76048.4107 0.0000 -76048.4107 -76048.4107 0.0000 -3455.7805 -3482.5136 369451.9076 -3455.7805 -3482.5136 PRESSURE: 1400 -3815.75 -74.7558 -58.3318 -74.7558 -3886.23 10.2526 -58.3318 10.2526 -2690.29 GPRESSURE: 1400 -3839.19 -73.5507 -56.3621 -78.1672 -3907.02 11.7376 -55.0388 14.1179 -2700.69 TIMING: 1400 CPU: 193.94, 0.142771/step Wall: 193.94, 0.142771/step, 0.103112 hours remaining, 2583.835938 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 2539.7733 3610.0006 5705.7711 6.3226 -90262.8750 2349.8787 0.0000 0.0000 0.0000 -76051.1287 0.0000 -76051.1287 -76051.1287 0.0000 -3464.0929 -3482.3017 369451.9076 -3464.0929 -3482.3017 PRESSURE: 1401 -3834.16 -66.7631 -55.2494 -66.7631 -3903.61 8.80449 -55.2494 8.80449 -2711.3 GPRESSURE: 1401 -3837.23 -69.6756 -52.7251 -74.5799 -3904.59 9.7306 -51.2873 12.841 -2704.2 ENERGY: 1401 2551.1577 3608.9860 5705.5184 6.3897 -90279.3003 2354.0429 0.0000 0.0000 0.0000 -76053.2056 0.0000 -76053.2056 -76053.2056 0.0000 -3483.0239 -3482.0080 369451.9076 -3483.0239 -3482.0080 PRESSURE: 1402 -3880.43 -50.7872 -48.9563 -50.7872 -3947.1 5.7094 -48.9563 5.7094 -2762.22 GPRESSURE: 1402 -3833.66 -61.9917 -45.4649 -67.4955 -3899.81 5.34465 -43.7838 9.93352 -2711.68 ENERGY: 1402 2583.5792 3610.3244 5705.1342 6.5619 -90312.8338 2363.5799 0.0000 0.0000 0.0000 -76043.6540 0.0000 -76043.6540 -76043.6540 0.0000 -3529.9144 -3481.7154 369451.9076 -3529.9144 -3481.7154 LINE MINIMIZER BRACKET: DX 0.000719816 0.00143963 DU -2.07683 9.55153 DUDX -5987.93 331.948 13158.8 PRESSURE: 1403 -3832.17 -67.5758 -55.575 -67.5758 -3901.76 8.96226 -55.575 8.96226 -2709.09 GPRESSURE: 1403 -3837.42 -70.0756 -53.103 -74.9515 -3904.85 9.94549 -51.6783 12.9853 -2703.87 ENERGY: 1403 2549.8751 3609.0370 5705.5418 6.3824 -90277.6599 2353.6091 0.0000 0.0000 0.0000 -76053.2145 0.0000 -76053.2145 -76053.2145 0.0000 -3481.0078 -3482.0453 369451.9076 -3481.0078 -3482.0453 LINE MINIMIZER BRACKET: DX 0.000647834 7.19816e-05 DU -2.08577 0.00894055 DUDX -5987.93 -302.436 331.948 PRESSURE: 1404 -3832.89 -67.2987 -55.4482 -67.2987 -3902.42 8.90147 -55.4482 8.90147 -2709.88 GPRESSURE: 1404 -3837.37 -69.9444 -52.9586 -74.8309 -3904.76 9.86452 -51.5286 12.9289 -2704 ENERGY: 1404 2550.3260 3609.0177 5705.5335 6.3850 -90278.2519 2353.7624 0.0000 0.0000 0.0000 -76053.2274 0.0000 -76053.2274 -76053.2274 0.0000 -3481.7303 -3482.0434 369451.9076 -3481.7303 -3482.0434 LINE MINIMIZER BRACKET: DX 2.5513e-05 4.64686e-05 DU -0.0128705 0.0218111 DUDX -302.436 -77.7571 331.948 PRESSURE: 1405 -3833.02 -67.2432 -55.4358 -67.2432 -3902.54 8.89066 -55.4358 8.89066 -2710.02 GPRESSURE: 1405 -3837.36 -69.9157 -52.9427 -74.8038 -3904.74 9.85015 -51.5121 12.9186 -2704.02 ENERGY: 1405 2550.4086 3609.0143 5705.5319 6.3855 -90278.3560 2353.7904 0.0000 0.0000 0.0000 -76053.2254 0.0000 -76053.2254 -76053.2254 0.0000 -3481.8583 -3482.0389 369451.9076 -3481.8583 -3482.0389 LINE MINIMIZER BRACKET: DX 2.5513e-05 4.64686e-06 DU -0.0128705 0.00202004 DUDX -302.436 -77.7571 -36.8107 PRESSURE: 1406 -3832.89 -67.2987 -55.4482 -67.2987 -3902.42 8.90147 -55.4482 8.90147 -2709.88 GPRESSURE: 1406 -3837.37 -69.9444 -52.9586 -74.8309 -3904.76 9.86451 -51.5286 12.9289 -2704 ENERGY: 1406 2550.3260 3609.0177 5705.5335 6.3850 -90278.2519 2353.7624 0.0000 0.0000 0.0000 -76053.2274 0.0000 -76053.2274 -76053.2274 0.0000 -3481.7303 -3482.0434 369451.9076 -3481.7303 -3482.0434 LINE MINIMIZER REDUCING GRADIENT FROM 11760.5 TO 11.7605 PRESSURE: 1407 -3851.25 -68.3343 -55.2539 -68.3343 -3916.61 12.3021 -55.2539 12.3021 -2722.77 GPRESSURE: 1407 -3844.62 -71.6237 -56.2241 -75.8723 -3908.03 11.8166 -55.1048 14.6609 -2708.47 ENERGY: 1407 2549.4764 3609.2983 5705.2232 6.3615 -90287.4543 2357.2404 0.0000 0.0000 0.0000 -76059.8544 0.0000 -76059.8544 -76059.8544 0.0000 -3496.8773 -3487.0438 369451.9076 -3496.8773 -3487.0438 PRESSURE: 1408 -3872.66 -69.2964 -55.0511 -69.2964 -3933.34 15.7313 -55.0511 15.7313 -2738.45 GPRESSURE: 1408 -3852.11 -73.2376 -59.502 -76.8546 -3911.2 13.7585 -58.6956 16.3845 -2713.13 ENERGY: 1408 2551.3287 3610.6269 5704.9461 6.3427 -90296.8756 2361.0643 0.0000 0.0000 0.0000 -76062.5668 0.0000 -76062.5668 -76062.5668 0.0000 -3514.8151 -3492.1454 369451.9076 -3514.8151 -3492.1454 PRESSURE: 1409 -3923.74 -71.2184 -54.555 -71.2184 -3974.51 22.498 -54.555 22.498 -2777.82 GPRESSURE: 1409 -3866.89 -76.4681 -66.0308 -78.8622 -3917.21 17.4007 -65.8391 19.6258 -2722.68 ENERGY: 1409 2563.1963 3616.4252 5704.4910 6.3193 -90316.0879 2369.8433 0.0000 0.0000 0.0000 -76055.8127 0.0000 -76055.8127 -76055.8127 0.0000 -3558.6857 -3502.2612 369451.9076 -3558.6857 -3502.2612 LINE MINIMIZER BRACKET: DX 0.000723025 0.00144605 DU -2.71238 6.75412 DUDX -6357.55 -915.049 10142.3 PRESSURE: 1410 -3877.21 -69.4959 -55.0122 -69.4959 -3936.97 16.4126 -55.0122 16.4126 -2741.89 GPRESSURE: 1410 -3853.54 -73.569 -60.161 -77.061 -3911.79 14.1368 -59.4188 16.7196 -2714.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410 2552.0244 3611.0184 5704.8947 6.3395 -90298.7411 2361.8725 0.0000 0.0000 0.0000 -76062.5916 0.0000 -76062.5916 -76062.5916 0.0000 -3518.6888 -3493.1285 369451.9076 -3518.6888 -3493.1285 LINE MINIMIZER BRACKET: DX 0.000144605 0.00130145 DU -0.0247886 6.77891 DUDX -915.049 179.5 10142.3 PRESSURE: 1411 -3876.04 -69.4471 -55.0297 -69.4471 -3936.02 16.2472 -55.0297 16.2472 -2741 GPRESSURE: 1411 -3853.17 -73.486 -59.9999 -77.0099 -3911.63 14.0489 -59.2417 16.6443 -2713.81 ENERGY: 1411 2551.8362 3610.9143 5704.9077 6.3403 -90298.2599 2361.6644 0.0000 0.0000 0.0000 -76062.5971 0.0000 -76062.5971 -76062.5971 0.0000 -3517.6842 -3492.8735 369451.9076 -3517.6842 -3492.8735 LINE MINIMIZER BRACKET: DX 0.000107622 3.69834e-05 DU -0.0302873 0.00549866 DUDX -915.049 -100.647 179.5 PRESSURE: 1412 -3876.27 -69.4606 -55.0268 -69.4606 -3936.21 16.283 -55.0268 16.283 -2741.18 GPRESSURE: 1412 -3853.25 -73.5065 -60.0333 -77.0237 -3911.67 14.0694 -59.2779 16.6622 -2713.86 ENERGY: 1412 2551.8736 3610.9351 5704.9051 6.3402 -90298.3572 2361.7063 0.0000 0.0000 0.0000 -76062.5970 0.0000 -76062.5970 -76062.5970 0.0000 -3517.8865 -3492.9253 369451.9076 -3517.8865 -3492.9253 LINE MINIMIZER BRACKET: DX 0.000107622 7.46464e-06 DU -0.0302873 0.000136441 DUDX -915.049 -100.647 -44.1055 PRESSURE: 1413 -3876.04 -69.4471 -55.0297 -69.4471 -3936.02 16.2472 -55.0297 16.2472 -2741 GPRESSURE: 1413 -3853.17 -73.486 -59.9999 -77.0099 -3911.63 14.0489 -59.2417 16.6443 -2713.81 ENERGY: 1413 2551.8362 3610.9143 5704.9077 6.3403 -90298.2599 2361.6644 0.0000 0.0000 0.0000 -76062.5971 0.0000 -76062.5971 -76062.5971 0.0000 -3517.6842 -3492.8735 369451.9076 -3517.6842 -3492.8735 LINE MINIMIZER REDUCING GRADIENT FROM 13706.7 TO 13.7067 PRESSURE: 1414 -3870.91 -65.6323 -53.0915 -65.6323 -3937.42 12.6518 -53.0915 12.6518 -2735.64 GPRESSURE: 1414 -3851.03 -69.0425 -59.4144 -72.2774 -3915.09 10.9839 -58.7853 13.2279 -2713.13 ENERGY: 1414 2543.0992 3612.3440 5704.6137 6.2809 -90300.4556 2365.1720 0.0000 0.0000 0.0000 -76068.9458 0.0000 -76068.9458 -76068.9458 0.0000 -3514.6551 -3493.0816 369451.9076 -3514.6551 -3493.0816 PRESSURE: 1415 -3869.21 -61.873 -51.1321 -61.873 -3941.94 9.04698 -51.1321 9.04698 -2733.53 GPRESSURE: 1415 -3849.19 -64.6571 -58.8414 -67.5907 -3918.54 7.82984 -58.3321 9.75517 -2712.76 ENERGY: 1415 2538.1543 3615.0736 5704.3613 6.2410 -90302.9206 2369.1155 0.0000 0.0000 0.0000 -76069.9749 0.0000 -76069.9749 -76069.9749 0.0000 -3514.8927 -3493.4956 369451.9076 -3514.8927 -3493.4956 PRESSURE: 1416 -3876.17 -54.5808 -47.2788 -54.5808 -3960.37 1.76083 -47.2788 1.76083 -2738.7 GPRESSURE: 1416 -3846.48 -56.0998 -57.8367 -58.4138 -3925.36 1.22579 -57.5539 2.56348 -2712.64 ENERGY: 1416 2539.7290 3624.4255 5703.9807 6.2192 -90308.6813 2378.4486 0.0000 0.0000 0.0000 -76055.8782 0.0000 -76055.8782 -76055.8782 0.0000 -3525.0820 -3494.8260 369451.9076 -3525.0820 -3494.8260 LINE MINIMIZER BRACKET: DX 0.000660571 0.00132114 DU -1.02916 14.0967 DUDX -5656.78 2459.11 18970.7 PRESSURE: 1417 -3869.39 -62.9675 -51.7007 -62.9675 -3940.2 10.1639 -51.7007 10.1639 -2733.8 GPRESSURE: 1417 -3849.75 -65.9429 -58.9846 -68.9697 -3917.46 8.81529 -58.4349 10.8364 -2712.81 ENERGY: 1417 2539.2641 3614.1002 5704.4342 6.2512 -90302.1275 2367.8602 0.0000 0.0000 0.0000 -76070.2176 0.0000 -76070.2176 -76070.2176 0.0000 -3514.4641 -3493.3385 369451.9076 -3514.4641 -3493.3385 LINE MINIMIZER BRACKET: DX 0.000458383 0.000202188 DU -1.27181 0.242658 DUDX -5656.78 -33.2637 2459.11 PRESSURE: 1418 -3869.34 -62.85 -51.6367 -62.85 -3940.36 10.0417 -51.6367 10.0417 -2733.76 GPRESSURE: 1418 -3849.68 -65.8056 -58.9635 -68.824 -3917.57 8.70663 -58.4178 10.718 -2712.8 ENERGY: 1418 2539.1371 3614.1920 5704.4267 6.2501 -90302.2024 2367.9838 0.0000 0.0000 0.0000 -76070.2127 0.0000 -76070.2127 -76070.2127 0.0000 -3514.4900 -3493.3499 369451.9076 -3514.4900 -3493.3499 LINE MINIMIZER BRACKET: DX 0.000458383 2.02188e-05 DU -1.27181 0.00489284 DUDX -5656.78 -33.2637 215.526 PRESSURE: 1419 -3869.38 -62.9577 -51.6942 -62.9577 -3940.22 10.1531 -51.6942 10.1531 -2733.8 GPRESSURE: 1419 -3849.74 -65.9311 -58.9826 -68.9569 -3917.47 8.80586 -58.4331 10.826 -2712.8 ENERGY: 1419 2539.2513 3614.1093 5704.4334 6.2511 -90302.1336 2367.8726 0.0000 0.0000 0.0000 -76070.2159 0.0000 -76070.2159 -76070.2159 0.0000 -3514.4652 -3493.3383 369451.9076 -3514.4652 -3493.3383 LINE MINIMIZER BRACKET: DX 0.000458383 2.02188e-06 DU -1.27181 0.00163894 DUDX -5656.78 -33.2637 -8.38428 PRESSURE: 1420 -3869.39 -62.9675 -51.7007 -62.9675 -3940.2 10.1639 -51.7007 10.1639 -2733.8 GPRESSURE: 1420 -3849.75 -65.9429 -58.9846 -68.9697 -3917.46 8.8153 -58.4349 10.8364 -2712.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420 2539.2641 3614.1002 5704.4342 6.2512 -90302.1275 2367.8602 0.0000 0.0000 0.0000 -76070.2176 0.0000 -76070.2176 -76070.2176 0.0000 -3514.4641 -3493.3385 369451.9076 -3514.4641 -3493.3385 LINE MINIMIZER REDUCING GRADIENT FROM 11900.1 TO 11.9001 PRESSURE: 1421 -3880.54 -62.5336 -53.2658 -62.5336 -3941.84 7.99772 -53.2658 7.99772 -2741.23 GPRESSURE: 1421 -3859.2 -65.06 -59.8133 -68.6636 -3919.19 7.77507 -59.8934 9.23866 -2722.06 ENERGY: 1421 2537.1109 3618.9072 5704.1634 6.2128 -90312.8662 2370.7139 0.0000 0.0000 0.0000 -76075.7580 0.0000 -76075.7580 -76075.7580 0.0000 -3521.2017 -3500.1497 369451.9076 -3521.2017 -3500.1497 PRESSURE: 1422 -3894.88 -62.2022 -54.808 -62.2022 -3946.28 5.76289 -54.808 5.76289 -2751.41 GPRESSURE: 1422 -3869.15 -64.2749 -60.6424 -68.4606 -3920.97 6.551 -61.3455 7.45916 -2731.47 ENERGY: 1422 2539.1000 3624.8891 5703.9286 6.1897 -90323.8202 2373.9768 0.0000 0.0000 0.0000 -76075.7360 0.0000 -76075.7360 -76075.7360 0.0000 -3530.8572 -3507.1958 369451.9076 -3530.8572 -3507.1958 LINE MINIMIZER BRACKET: DX 0.000699343 0.000699343 DU -5.54043 0.022051 DUDX -11900.1 -3962.03 4019.74 PRESSURE: 1423 -3887.3 -62.3811 -54.0553 -62.3811 -3943.71 6.89754 -54.0553 6.89754 -2745.92 GPRESSURE: 1423 -3864.12 -64.6829 -60.2464 -68.5736 -3920.09 7.18999 -60.6366 8.37532 -2726.7 ENERGY: 1423 2537.5795 3621.7277 5704.0424 6.1994 -90318.2921 2372.2797 0.0000 0.0000 0.0000 -76076.4634 0.0000 -76076.4634 -76076.4634 0.0000 -3525.6479 -3503.6370 369451.9076 -3525.6479 -3503.6370 LINE MINIMIZER BRACKET: DX 0.000346911 0.000352432 DU -0.705387 0.727438 DUDX -3962.03 -8.97062 4019.74 LINE MINIMIZER REDUCING GRADIENT FROM 13555.1 TO 13.5551 PRESSURE: 1424 -3889.06 -63.2835 -54.0167 -63.2835 -3945.49 9.519 -54.0167 9.519 -2745.39 GPRESSURE: 1424 -3864.21 -65.1002 -59.819 -69.024 -3921.37 9.81554 -60.7118 10.5539 -2725.72 ENERGY: 1424 2538.6028 3624.3341 5703.8882 6.1886 -90327.4165 2374.2011 0.0000 0.0000 0.0000 -76080.2016 0.0000 -76080.2016 -76080.2016 0.0000 -3526.6467 -3503.7660 369451.9076 -3526.6467 -3503.7660 PRESSURE: 1425 -3891.77 -64.1936 -53.9945 -64.1936 -3948.04 12.1834 -53.9945 12.1834 -2745.61 GPRESSURE: 1425 -3864.48 -65.5342 -59.3951 -69.4814 -3922.66 12.4598 -60.7987 12.7413 -2724.76 ENERGY: 1425 2540.4698 3627.2413 5703.7424 6.1795 -90336.6435 2376.2368 0.0000 0.0000 0.0000 -76082.7737 0.0000 -76082.7737 -76082.7737 0.0000 -3528.4725 -3503.9669 369451.9076 -3528.4725 -3503.9669 PRESSURE: 1426 -3899.65 -66.0576 -53.9757 -66.0576 -3955.45 17.5647 -53.9757 17.5647 -2748.36 GPRESSURE: 1426 -3865.2 -66.4515 -58.544 -70.4351 -3925.21 17.7079 -60.9762 17.0844 -2722.98 ENERGY: 1426 2546.7359 3633.9587 5703.4758 6.1666 -90355.3032 2380.6663 0.0000 0.0000 0.0000 -76084.2999 0.0000 -76084.2999 -76084.2999 0.0000 -3534.4852 -3504.4616 369451.9076 -3534.4852 -3504.4616 PRESSURE: 1427 -3925.09 -69.8925 -54.1837 -69.8925 -3978.86 28.4758 -54.1837 28.4758 -2762.83 GPRESSURE: 1427 -3867.12 -68.4336 -56.9592 -72.4155 -3929.55 28.0043 -61.4715 25.577 -2719.65 ENERGY: 1427 2569.4373 3651.0141 5703.0433 6.1619 -90393.1872 2391.0800 0.0000 0.0000 0.0000 -76072.4505 0.0000 -76072.4505 -76072.4505 0.0000 -3555.5926 -3505.4383 369451.9076 -3555.5926 -3505.4383 LINE MINIMIZER BRACKET: DX 0.00064417 0.00128834 DU -1.52618 11.8494 DUDX -6058.2 1495.57 16862.4 PRESSURE: 1428 -3897.89 -65.7167 -53.981 -65.7167 -3953.78 16.5117 -53.981 16.5117 -2747.59 GPRESSURE: 1428 -3865.07 -66.2926 -58.7143 -70.2705 -3924.72 16.6899 -60.945 16.244 -2723.31 ENERGY: 1428 2545.2599 3632.5650 5703.5248 6.1685 -90351.6796 2379.7709 0.0000 0.0000 0.0000 -76084.3906 0.0000 -76084.3906 -76084.3906 0.0000 -3533.0856 -3504.3651 369451.9076 -3533.0856 -3504.3651 LINE MINIMIZER BRACKET: DX 0.000519532 0.000124638 DU -1.61686 0.0906809 DUDX -6058.2 28.5799 1495.57 PRESSURE: 1429 -3897.17 -65.5548 -53.9961 -65.5548 -3953.1 16.0901 -53.9961 16.0901 -2747.31 GPRESSURE: 1429 -3864.99 -66.2074 -58.7972 -70.1806 -3924.49 16.2815 -60.9456 15.9065 -2723.46 ENERGY: 1429 2544.6820 3631.9973 5703.5456 6.1694 -90350.1587 2379.4032 0.0000 0.0000 0.0000 -76084.3612 0.0000 -76084.3612 -76084.3612 0.0000 -3532.5227 -3504.3125 369451.9076 -3532.5227 -3504.3125 LINE MINIMIZER BRACKET: DX 5.19532e-05 0.000124638 DU -0.0293216 0.0906809 DUDX -582.193 28.5799 1495.57 PRESSURE: 1430 -3897.81 -65.7028 -53.9832 -65.7028 -3953.71 16.4685 -53.9832 16.4685 -2747.55 GPRESSURE: 1430 -3865.05 -66.2864 -58.7232 -70.2639 -3924.7 16.6479 -60.9456 16.2089 -2723.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430 2545.2011 3632.5078 5703.5269 6.1686 -90351.5256 2379.7340 0.0000 0.0000 0.0000 -76084.3872 0.0000 -76084.3872 -76084.3872 0.0000 -3533.0265 -3504.3578 369451.9076 -3533.0265 -3504.3578 LINE MINIMIZER BRACKET: DX 5.19532e-06 0.000124638 DU -0.00334185 0.0906809 DUDX -32.4431 28.5799 1495.57 PRESSURE: 1431 -3897.88 -65.716 -53.9805 -65.716 -3953.77 16.5089 -53.9805 16.5089 -2747.58 GPRESSURE: 1431 -3865.06 -66.2929 -58.7144 -70.2706 -3924.72 16.6871 -60.9443 16.2419 -2723.31 ENERGY: 1431 2545.2540 3632.5592 5703.5250 6.1686 -90351.6623 2379.7672 0.0000 0.0000 0.0000 -76084.3883 0.0000 -76084.3883 -76084.3883 0.0000 -3533.0777 -3504.3625 369451.9076 -3533.0777 -3504.3625 LINE MINIMIZER BRACKET: DX 5.19532e-07 0.000124638 DU -0.00223409 0.0906809 DUDX 22.4964 28.5799 1495.57 PRESSURE: 1432 -3897.89 -65.7167 -53.981 -65.7167 -3953.78 16.5117 -53.981 16.5117 -2747.59 GPRESSURE: 1432 -3865.07 -66.2926 -58.7143 -70.2705 -3924.72 16.6899 -60.945 16.244 -2723.31 ENERGY: 1432 2545.2599 3632.5650 5703.5248 6.1685 -90351.6796 2379.7709 0.0000 0.0000 0.0000 -76084.3906 0.0000 -76084.3906 -76084.3906 0.0000 -3533.0856 -3504.3651 369451.9076 -3533.0856 -3504.3651 LINE MINIMIZER REDUCING GRADIENT FROM 13928.9 TO 13.9289 PRESSURE: 1433 -3881.73 -66.008 -53.4317 -66.008 -3936.41 12.4342 -53.4317 12.4342 -2729.28 GPRESSURE: 1433 -3862.86 -65.1102 -56.2826 -68.771 -3919.28 12.3298 -59.3868 10.7766 -2716.29 ENERGY: 1433 2542.6727 3635.4385 5703.2473 6.1679 -90362.1711 2383.7414 0.0000 0.0000 0.0000 -76090.9033 0.0000 -76090.9033 -76090.9033 0.0000 -3515.8063 -3499.4773 369451.9076 -3515.8063 -3499.4773 PRESSURE: 1434 -3868.82 -66.3535 -52.9856 -66.3535 -3922.22 8.41094 -52.9856 8.41094 -2714.12 GPRESSURE: 1434 -3860.73 -63.9475 -53.901 -67.283 -3913.67 7.94765 -57.8989 5.30633 -2709.4 ENERGY: 1434 2543.1085 3639.4685 5703.0037 6.1701 -90372.9387 2388.2042 0.0000 0.0000 0.0000 -76092.9836 0.0000 -76092.9836 -76092.9836 0.0000 -3501.7227 -3494.6033 369451.9076 -3501.7227 -3494.6033 PRESSURE: 1435 -3852.71 -67.2113 -52.1 -67.2113 -3903.14 0.461904 -52.1 0.461904 -2693.02 GPRESSURE: 1435 -3856.65 -61.6716 -48.9839 -64.3093 -3901.53 -0.912522 -54.8066 -5.719 -2695.8 ENERGY: 1435 2553.1473 3650.9967 5702.6183 6.1834 -90395.2286 2398.7500 0.0000 0.0000 0.0000 -76083.5329 0.0000 -76083.5329 -76083.5329 0.0000 -3482.9556 -3484.6595 369451.9076 -3482.9556 -3484.6595 LINE MINIMIZER BRACKET: DX 0.000629257 0.00125851 DU -2.08031 9.45071 DUDX -6879.87 246.551 14829.6 PRESSURE: 1436 -3869.96 -66.3169 -53.0283 -66.3169 -3923.51 8.8059 -53.0283 8.8059 -2715.51 GPRESSURE: 1436 -3860.93 -64.0641 -54.1385 -67.434 -3914.26 8.38207 -58.0465 5.84826 -2710.1 ENERGY: 1436 2542.9284 3639.0135 5703.0266 6.1697 -90371.8539 2387.7348 0.0000 0.0000 0.0000 -76092.9809 0.0000 -76092.9809 -76092.9809 0.0000 -3502.9925 -3495.0958 369451.9076 -3502.9925 -3495.0958 LINE MINIMIZER BRACKET: DX 6.29257e-05 0.00125851 DU -0.00269834 9.45071 DUDX -470.13 246.551 14829.6 PRESSURE: 1437 -3869.3 -66.3389 -53.0094 -66.3389 -3922.77 8.58357 -53.0094 8.58357 -2714.7 GPRESSURE: 1437 -3860.81 -63.9979 -54.0076 -67.3478 -3913.93 8.13843 -57.9669 5.54171 -2709.69 ENERGY: 1437 2543.0281 3639.2733 5703.0134 6.1699 -90372.4750 2388.0037 0.0000 0.0000 0.0000 -76092.9866 0.0000 -76092.9866 -76092.9866 0.0000 -3502.2582 -3494.8108 369451.9076 -3502.2582 -3494.8108 LINE MINIMIZER BRACKET: DX 3.61243e-05 2.68014e-05 DU -0.00568993 0.00299159 DUDX -470.13 -58.7995 246.551 PRESSURE: 1438 -3869.21 -66.3368 -53.0053 -66.3368 -3922.68 8.55586 -53.0053 8.55586 -2714.61 GPRESSURE: 1438 -3860.8 -63.9843 -53.9893 -67.3326 -3913.89 8.10754 -57.9555 5.50335 -2709.64 ENERGY: 1438 2543.0416 3639.3068 5703.0117 6.1700 -90372.5556 2388.0382 0.0000 0.0000 0.0000 -76092.9873 0.0000 -76092.9873 -76092.9873 0.0000 -3502.1660 -3494.7754 369451.9076 -3502.1660 -3494.7754 LINE MINIMIZER BRACKET: DX 4.6236e-06 2.21778e-05 DU -0.000667536 0.00365912 DUDX -58.7995 -6.19597 246.551 LINE MINIMIZER REDUCING GRADIENT FROM 12389.6 TO 12.3896 PRESSURE: 1439 -3826.96 -72.8863 -53.1979 -72.8863 -3873.64 7.31959 -53.1979 7.31959 -2676.74 GPRESSURE: 1439 -3846.14 -71.1633 -52.0176 -74.8898 -3890.34 8.55162 -56.9872 5.57066 -2692.68 ENERGY: 1439 2535.8671 3636.9094 5702.8102 6.1883 -90371.2628 2390.8575 0.0000 0.0000 0.0000 -76098.6303 0.0000 -76098.6303 -76098.6303 0.0000 -3459.1108 -3476.3871 369451.9076 -3459.1108 -3476.3871 PRESSURE: 1440 -3787.71 -79.6201 -53.3159 -79.6201 -3827.57 6.26258 -53.3159 6.26258 -2641.76 GPRESSURE: 1440 -3831.71 -78.4828 -49.976 -82.5669 -3866.76 9.0376 -55.9244 5.67994 -2675.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440 2532.4322 3635.6005 5702.6411 6.2200 -90370.1708 2394.1060 0.0000 0.0000 0.0000 -76099.1708 0.0000 -76099.1708 -76099.1708 0.0000 -3419.0135 -3458.1335 369451.9076 -3419.0135 -3458.1335 PRESSURE: 1441 -3718.27 -93.551 -53.3967 -93.551 -3744.3 4.29477 -53.3967 4.29477 -2580.13 GPRESSURE: 1441 -3803.56 -93.4385 -45.7116 -98.1911 -3819.39 9.73438 -53.5767 5.66594 -2642.71 ENERGY: 1441 2536.7873 3636.2506 5702.4001 6.3227 -90368.5452 2401.9977 0.0000 0.0000 0.0000 -76084.7868 0.0000 -76084.7868 -76084.7868 0.0000 -3347.5671 -3421.8875 369451.9076 -3347.5671 -3421.8875 LINE MINIMIZER BRACKET: DX 0.000659799 0.0013196 DU -0.540538 14.384 DUDX -4656.63 3108.36 18802.3 PRESSURE: 1442 -3802.84 -76.9492 -53.2531 -76.9492 -3845.44 6.68629 -53.2531 6.68629 -2655.24 GPRESSURE: 1442 -3837.35 -75.5837 -50.7654 -79.53 -3876.09 8.87165 -56.3308 5.65596 -2682.51 ENERGY: 1442 2533.3445 3635.9883 5702.7042 6.2059 -90370.5576 2392.7676 0.0000 0.0000 0.0000 -76099.5471 0.0000 -76099.5471 -76099.5471 0.0000 -3434.5055 -3465.3192 369451.9076 -3434.5055 -3465.3192 LINE MINIMIZER BRACKET: DX 0.000398712 0.000261087 DU -0.916753 0.376215 DUDX -4656.63 30.3838 3108.36 PRESSURE: 1443 -3805.22 -76.5478 -53.2346 -76.5478 -3848.2 6.74093 -53.2346 6.74093 -2657.34 GPRESSURE: 1443 -3838.25 -75.1464 -50.8776 -79.071 -3877.51 8.83341 -56.3831 5.64005 -2683.53 ENERGY: 1443 2533.5354 3636.0625 5702.7143 6.2039 -90370.6281 2392.5694 0.0000 0.0000 0.0000 -76099.5427 0.0000 -76099.5427 -76099.5427 0.0000 -3436.9210 -3466.4274 369451.9076 -3436.9210 -3466.4274 LINE MINIMIZER BRACKET: DX 3.98712e-05 0.000261087 DU -0.00439697 0.376215 DUDX -438.911 30.3838 3108.36 PRESSURE: 1444 -3803.09 -76.9016 -53.2527 -76.9016 -3845.74 6.69433 -53.2527 6.69433 -2655.46 GPRESSURE: 1444 -3837.45 -75.5327 -50.779 -79.476 -3876.24 8.87003 -56.3381 5.65621 -2682.62 ENERGY: 1444 2533.3645 3635.9961 5702.7053 6.2057 -90370.5643 2392.7461 0.0000 0.0000 0.0000 -76099.5466 0.0000 -76099.5466 -76099.5466 0.0000 -3434.7649 -3465.4378 369451.9076 -3434.7649 -3465.4378 LINE MINIMIZER BRACKET: DX 4.30617e-06 0.000261087 DU -0.000449405 0.376215 DUDX -20.3134 30.3838 3108.36 PRESSURE: 1445 -3802.87 -76.9459 -53.2519 -76.9459 -3845.47 6.68577 -53.2519 6.68577 -2655.26 GPRESSURE: 1445 -3837.36 -75.5801 -50.7658 -79.5262 -3876.11 8.86974 -56.3305 5.65448 -2682.52 ENERGY: 1445 2533.3468 3635.9892 5702.7043 6.2059 -90370.5583 2392.7652 0.0000 0.0000 0.0000 -76099.5470 0.0000 -76099.5470 -76099.5470 0.0000 -3434.5347 -3465.3325 369451.9076 -3434.5347 -3465.3325 LINE MINIMIZER BRACKET: DX 4.85496e-07 0.000261087 DU -3.27477e-05 0.376215 DUDX 24.6738 30.3838 3108.36 PRESSURE: 1446 -3802.84 -76.9492 -53.2531 -76.9492 -3845.44 6.68629 -53.2531 6.68629 -2655.24 GPRESSURE: 1446 -3837.35 -75.5837 -50.7654 -79.53 -3876.09 8.87165 -56.3308 5.65596 -2682.51 ENERGY: 1446 2533.3445 3635.9883 5702.7042 6.2059 -90370.5576 2392.7676 0.0000 0.0000 0.0000 -76099.5471 0.0000 -76099.5471 -76099.5471 0.0000 -3434.5055 -3465.3192 369451.9076 -3434.5055 -3465.3192 LINE MINIMIZER REDUCING GRADIENT FROM 13321.4 TO 13.3214 PRESSURE: 1447 -3779.28 -71.8914 -52.7241 -71.8914 -3827.83 5.99811 -52.7241 5.99811 -2643.61 GPRESSURE: 1447 -3824.13 -71.4803 -50.4401 -76.445 -3867.33 9.48368 -55.9332 6.43965 -2673.74 ENERGY: 1447 2532.2377 3631.9846 5702.4521 6.2519 -90374.4545 2396.4362 0.0000 0.0000 0.0000 -76105.0921 0.0000 -76105.0921 -76105.0921 0.0000 -3416.9057 -3455.0673 369451.9076 -3416.9057 -3455.0673 PRESSURE: 1448 -3759.1 -66.8891 -52.2116 -66.8891 -3813.44 5.46761 -52.2116 5.46761 -2635.19 GPRESSURE: 1448 -3811.29 -67.4434 -50.1455 -73.4049 -3858.68 10.137 -55.5423 7.25463 -2665.29 ENERGY: 1448 2535.1049 3629.2999 5702.2371 6.3173 -90378.6126 2400.5435 0.0000 0.0000 0.0000 -76105.1099 0.0000 -76105.1099 -76105.1099 0.0000 -3402.5760 -3445.0868 369451.9076 -3402.5760 -3445.0868 PRESSURE: 1449 -3728.64 -56.9893 -50.9181 -56.9893 -3793.78 4.49601 -50.9181 4.49601 -2627.35 GPRESSURE: 1449 -3786.53 -59.5014 -49.3222 -67.3847 -3841.11 11.1484 -54.4469 8.58187 -2648.76 ENERGY: 1449 2552.7849 3627.8865 5701.9175 6.5075 -90387.3363 2410.1787 0.0000 0.0000 0.0000 -76088.0611 0.0000 -76088.0611 -76088.0611 0.0000 -3383.2554 -3425.4654 369451.9076 -3383.2554 -3425.4654 LINE MINIMIZER BRACKET: DX 0.000626125 0.00125225 DU -0.0178243 17.0488 DUDX -4385.95 4587.07 22726.4 PRESSURE: 1450 -3768.75 -69.3756 -52.4341 -69.3756 -3820.22 5.73456 -52.4341 5.73456 -2639.05 GPRESSURE: 1450 -3817.67 -69.4514 -50.259 -74.92 -3863.01 9.83235 -55.7088 6.8676 -2669.53 TIMING: 1450 CPU: 200.707, 0.135326/step Wall: 200.707, 0.135326/step, 0.0958558 hours remaining, 2583.992188 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: 1450 2533.1834 3630.4691 5702.3393 6.2823 -90376.5643 2398.4462 0.0000 0.0000 0.0000 -76105.8440 0.0000 -76105.8440 -76105.8440 0.0000 -3409.3421 -3450.0680 369451.9076 -3409.3421 -3450.0680 LINE MINIMIZER BRACKET: DX 0.000314993 0.000311131 DU -0.751863 0.734038 DUDX -4385.95 121.98 4587.07 PRESSURE: 1451 -3769.77 -69.6337 -52.4694 -69.6337 -3820.97 5.74904 -52.4694 5.74904 -2639.5 GPRESSURE: 1451 -3818.32 -69.6605 -50.2833 -75.0788 -3863.46 9.78844 -55.7373 6.81317 -2669.97 ENERGY: 1451 2533.0436 3630.6056 5702.3502 6.2791 -90376.3666 2398.2401 0.0000 0.0000 0.0000 -76105.8481 0.0000 -76105.8481 -76105.8481 0.0000 -3410.0784 -3450.5822 369451.9076 -3410.0784 -3450.5822 LINE MINIMIZER BRACKET: DX 0.000283494 3.14993e-05 DU -0.756 0.00413744 DUDX -4385.95 -329.447 121.98 PRESSURE: 1452 -3769.4 -69.543 -52.4646 -69.543 -3820.7 5.73722 -52.4646 5.73722 -2639.35 GPRESSURE: 1452 -3818.09 -69.5879 -50.2826 -75.0239 -3863.3 9.79822 -55.7349 6.82598 -2669.83 ENERGY: 1452 2533.0924 3630.5564 5702.3463 6.2802 -90376.4429 2398.3136 0.0000 0.0000 0.0000 -76105.8539 0.0000 -76105.8539 -76105.8539 0.0000 -3409.8202 -3450.4043 369451.9076 -3409.8202 -3450.4043 LINE MINIMIZER BRACKET: DX 1.12602e-05 2.02391e-05 DU -0.00582654 0.00996397 DUDX -329.447 -168.112 121.98 PRESSURE: 1453 -3769.32 -69.5236 -52.4578 -69.5236 -3820.64 5.74281 -52.4578 5.74281 -2639.32 GPRESSURE: 1453 -3818.03 -69.5725 -50.2764 -75.0129 -3863.26 9.80863 -55.7285 6.83736 -2669.79 ENERGY: 1453 2533.1037 3630.5452 5702.3454 6.2805 -90376.4574 2398.3305 0.0000 0.0000 0.0000 -76105.8521 0.0000 -76105.8521 -76105.8521 0.0000 -3409.7582 -3450.3606 369451.9076 -3409.7582 -3450.3606 LINE MINIMIZER BRACKET: DX 1.12602e-05 2.57594e-06 DU -0.00582654 0.00184074 DUDX -329.447 -168.112 -131.208 PRESSURE: 1454 -3769.4 -69.543 -52.4646 -69.543 -3820.7 5.73722 -52.4646 5.73722 -2639.35 GPRESSURE: 1454 -3818.09 -69.5879 -50.2826 -75.0239 -3863.3 9.79822 -55.7349 6.82598 -2669.83 ENERGY: 1454 2533.0924 3630.5564 5702.3463 6.2802 -90376.4429 2398.3136 0.0000 0.0000 0.0000 -76105.8539 0.0000 -76105.8539 -76105.8539 0.0000 -3409.8202 -3450.4043 369451.9076 -3409.8202 -3450.4043 LINE MINIMIZER REDUCING GRADIENT FROM 11532.2 TO 11.5322 PRESSURE: 1455 -3789.14 -71.4635 -53.001 -71.4635 -3843.09 5.17753 -53.001 5.17753 -2659.51 GPRESSURE: 1455 -3816.69 -70.8919 -52.6294 -77.1458 -3863.45 8.18634 -57.067 5.30507 -2667.31 ENERGY: 1455 2540.6563 3627.0096 5702.0276 6.3017 -90390.2519 2402.4224 0.0000 0.0000 0.0000 -76111.8343 0.0000 -76111.8343 -76111.8343 0.0000 -3430.5799 -3449.1486 369451.9076 -3430.5799 -3449.1486 PRESSURE: 1456 -3811.45 -73.3428 -53.4304 -73.3428 -3868.13 4.65626 -53.4304 4.65626 -2682.27 GPRESSURE: 1456 -3815.31 -72.1471 -54.9015 -79.2004 -3863.48 6.55982 -58.3217 3.74627 -2664.99 ENERGY: 1456 2550.5348 3624.5113 5701.7393 6.3285 -90404.2234 2406.8403 0.0000 0.0000 0.0000 -76114.2692 0.0000 -76114.2692 -76114.2692 0.0000 -3453.9478 -3447.9253 369451.9076 -3453.9478 -3447.9253 PRESSURE: 1457 -3863.77 -77.2377 -53.9245 -77.2377 -3926.3 3.70523 -53.9245 3.70523 -2735.13 GPRESSURE: 1457 -3812.56 -74.7427 -59.1625 -83.3397 -3863.25 3.22896 -60.5372 0.511725 -2660.51 ENERGY: 1457 2577.2990 3622.6539 5701.2539 6.3983 -90432.5986 2416.6727 0.0000 0.0000 0.0000 -76108.3208 0.0000 -76108.3208 -76108.3208 0.0000 -3508.3997 -3445.4398 369451.9076 -3508.3997 -3445.4398 LINE MINIMIZER BRACKET: DX 0.000669898 0.0013398 DU -2.43481 5.94839 DUDX -6268.18 -966.417 9802.1 PRESSURE: 1458 -3816.22 -73.6983 -53.4799 -73.6983 -3873.48 4.55392 -53.4799 4.55392 -2687.08 GPRESSURE: 1458 -3815.04 -72.3768 -55.3238 -79.587 -3863.49 6.22921 -58.5395 3.42812 -2664.5 ENERGY: 1458 2552.7894 3624.1373 5701.6853 6.3345 -90407.0334 2407.7624 0.0000 0.0000 0.0000 -76114.3245 0.0000 -76114.3245 -76114.3245 0.0000 -3458.9295 -3447.6789 369451.9076 -3458.9295 -3447.6789 LINE MINIMIZER BRACKET: DX 0.00013398 0.00120582 DU -0.0553039 6.0037 DUDX -966.417 99.69 9802.1 PRESSURE: 1459 -3815.75 -73.6585 -53.4735 -73.6585 -3872.94 4.56006 -53.4735 4.56006 -2686.59 GPRESSURE: 1459 -3815.08 -72.3495 -55.2797 -79.5437 -3863.5 6.25796 -58.5159 3.45632 -2664.54 ENERGY: 1459 2552.5598 3624.1728 5701.6907 6.3339 -90406.7526 2407.6696 0.0000 0.0000 0.0000 -76114.3258 0.0000 -76114.3258 -76114.3258 0.0000 -3458.4271 -3447.7038 369451.9076 -3458.4271 -3447.7038 LINE MINIMIZER BRACKET: DX 0.000120582 1.3398e-05 DU -0.0566696 0.00136571 DUDX -966.417 -7.01066 99.69 LINE MINIMIZER REDUCING GRADIENT FROM 11756.1 TO 11.7561 PRESSURE: 1460 -3829.94 -73.9601 -52.7342 -73.9601 -3885.15 3.64898 -52.7342 3.64898 -2696.73 GPRESSURE: 1460 -3819.32 -70.6094 -53.8241 -78.2876 -3867.3 5.54806 -57.4219 2.7003 -2670.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460 2552.7188 3619.9356 5701.3626 6.3010 -90411.9967 2411.8251 0.0000 0.0000 0.0000 -76119.8535 0.0000 -76119.8535 -76119.8535 0.0000 -3470.6066 -3452.4704 369451.9076 -3470.6066 -3452.4704 PRESSURE: 1461 -3846.75 -74.2643 -51.8425 -74.2643 -3900.13 2.77409 -51.8425 2.77409 -2709.53 GPRESSURE: 1461 -3823.67 -68.8956 -52.2537 -77.0459 -3871.14 4.82245 -56.2013 1.89543 -2677.28 ENERGY: 1461 2555.8161 3616.7680 5701.0643 6.2738 -90417.3950 2416.2874 0.0000 0.0000 0.0000 -76121.1853 0.0000 -76121.1853 -76121.1853 0.0000 -3485.4707 -3457.3608 369451.9076 -3485.4707 -3457.3608 PRESSURE: 1462 -3888.53 -74.9492 -49.77 -74.9492 -3938.5 1.01438 -49.77 1.01438 -2743.06 GPRESSURE: 1462 -3832.94 -65.6088 -48.9259 -74.6393 -3878.99 3.1922 -53.5224 0.0464102 -2690.91 ENERGY: 1462 2570.8863 3613.6394 5700.5570 6.2365 -90428.8124 2426.2049 0.0000 0.0000 0.0000 -76111.2883 0.0000 -76111.2883 -76111.2883 0.0000 -3523.3636 -3467.6100 369451.9076 -3523.3636 -3467.6100 LINE MINIMIZER BRACKET: DX 0.00064864 0.00129728 DU -1.33186 9.89699 DUDX -5339.91 1116.53 14205.1 PRESSURE: 1463 -3843.62 -74.2267 -52.0214 -74.2267 -3897.26 2.92796 -52.0214 2.92796 -2707.04 GPRESSURE: 1463 -3822.91 -69.2095 -52.5492 -77.2798 -3870.43 4.95251 -56.4377 2.0444 -2676.08 ENERGY: 1463 2555.0569 3617.2483 5701.1147 6.2782 -90416.4154 2415.4785 0.0000 0.0000 0.0000 -76121.2387 0.0000 -76121.2387 -76121.2387 0.0000 -3482.6401 -3456.4717 369451.9076 -3482.6401 -3456.4717 LINE MINIMIZER BRACKET: DX 0.000534403 0.000114237 DU -1.38525 0.0533935 DUDX -5339.91 -24.0482 1116.53 PRESSURE: 1464 -3843.93 -74.2269 -52.0058 -74.2269 -3897.54 2.91482 -52.0058 2.91482 -2707.29 GPRESSURE: 1464 -3822.99 -69.1747 -52.5217 -77.2531 -3870.5 4.94249 -56.417 2.03194 -2676.2 ENERGY: 1464 2555.1287 3617.1988 5701.1096 6.2778 -90416.5122 2415.5589 0.0000 0.0000 0.0000 -76121.2384 0.0000 -76121.2384 -76121.2384 0.0000 -3482.9184 -3456.5594 369451.9076 -3482.9184 -3456.5594 LINE MINIMIZER BRACKET: DX 0.000534403 1.14237e-05 DU -1.38525 0.000351912 DUDX -5339.91 -24.0482 89.9453 PRESSURE: 1465 -3843.69 -74.2275 -52.0192 -74.2275 -3897.33 2.92581 -52.0192 2.92581 -2707.1 GPRESSURE: 1465 -3822.93 -69.2029 -52.5442 -77.2746 -3870.45 4.95132 -56.4344 2.04227 -2676.1 ENERGY: 1465 2555.0726 3617.2375 5701.1136 6.2781 -90416.4392 2415.4961 0.0000 0.0000 0.0000 -76121.2413 0.0000 -76121.2413 -76121.2413 0.0000 -3482.7037 -3456.4939 369451.9076 -3482.7037 -3456.4939 LINE MINIMIZER BRACKET: DX 2.5041e-06 8.91958e-06 DU -0.00259223 0.00294414 DUDX -24.0482 0.909727 89.9453 LINE MINIMIZER REDUCING GRADIENT FROM 12343.5 TO 12.3435 PRESSURE: 1466 -3846.55 -76.209 -49.6415 -76.209 -3900.6 4.25368 -49.6415 4.25368 -2700.88 GPRESSURE: 1466 -3830.08 -69.4021 -50.0162 -77.5365 -3879.5 7.24335 -54.2228 4.45396 -2678.57 ENERGY: 1466 2548.7703 3614.6190 5700.7398 6.2283 -90416.5095 2419.1843 0.0000 0.0000 0.0000 -76126.9677 0.0000 -76126.9677 -76126.9677 0.0000 -3482.6744 -3462.7194 369451.9076 -3482.6744 -3462.7194 PRESSURE: 1467 -3852.15 -78.2061 -47.2477 -78.2061 -3906.74 5.70211 -47.2477 5.70211 -2697.18 GPRESSURE: 1467 -3837.41 -69.6487 -47.5128 -77.8553 -3888.68 9.53721 -52.0186 6.85838 -2681.04 ENERGY: 1467 2545.3364 3613.0020 5700.3982 6.1949 -90416.7430 2423.1985 0.0000 0.0000 0.0000 -76128.6129 0.0000 -76128.6129 -76128.6129 0.0000 -3485.3550 -3469.0445 369451.9076 -3485.3550 -3469.0445 PRESSURE: 1468 -3871.02 -81.9939 -42.113 -81.9939 -3927.5 8.82982 -42.113 8.82982 -2697.84 GPRESSURE: 1468 -3852.02 -70.0661 -42.3019 -78.3676 -3907.2 13.9982 -47.3397 11.4979 -2686.53 ENERGY: 1468 2547.0919 3612.7727 5699.8117 6.1781 -90417.7066 2432.2895 0.0000 0.0000 0.0000 -76119.5628 0.0000 -76119.5628 -76119.5628 0.0000 -3498.7851 -3481.9163 369451.9076 -3498.7851 -3481.9163 LINE MINIMIZER BRACKET: DX 0.000625866 0.00125173 DU -1.64515 9.05011 DUDX -5866.05 641.488 13804.3 PRESSURE: 1469 -3851.44 -78.0072 -47.4925 -78.0072 -3905.97 5.56596 -47.4925 5.56596 -2697.38 GPRESSURE: 1469 -3836.65 -69.6217 -47.7649 -77.8227 -3887.74 9.32211 -52.2436 6.63365 -2680.74 ENERGY: 1469 2545.5507 3613.1187 5700.4309 6.1975 -90416.6806 2422.7819 0.0000 0.0000 0.0000 -76128.6009 0.0000 -76128.6009 -76128.6009 0.0000 -3484.9323 -3468.3748 369451.9076 -3484.9323 -3468.3748 LINE MINIMIZER BRACKET: DX 6.25866e-05 0.00125173 DU -0.0119641 9.05011 DUDX -10.9336 641.488 13804.3 LINE MINIMIZER REDUCING GRADIENT FROM 12401 TO 12.401 PRESSURE: 1470 -3853.62 -76.5018 -47.3271 -76.5018 -3916.01 5.70601 -47.3271 5.70601 -2701.77 GPRESSURE: 1470 -3830.55 -68.5405 -47.9805 -76.2483 -3891.74 9.94243 -52.8608 8.08752 -2679.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470 2545.7002 3615.0626 5700.0692 6.1764 -90428.2283 2426.6901 0.0000 0.0000 0.0000 -76134.5298 0.0000 -76134.5298 -76134.5298 0.0000 -3490.4690 -3467.2986 369451.9076 -3490.4690 -3467.2986 PRESSURE: 1471 -3858.34 -75.1024 -46.9289 -75.1024 -3928.72 5.85743 -46.9289 5.85743 -2708.4 GPRESSURE: 1471 -3824.53 -67.58 -47.9962 -74.7894 -3895.8 10.4974 -53.2635 9.44893 -2678.35 ENERGY: 1471 2548.5997 3617.6788 5699.7253 6.1649 -90439.8868 2430.9455 0.0000 0.0000 0.0000 -76136.7726 0.0000 -76136.7726 -76136.7726 0.0000 -3498.4880 -3466.2270 369451.9076 -3498.4880 -3466.2270 PRESSURE: 1472 -3875.3 -72.1057 -45.9693 -72.1057 -3962.03 6.57953 -45.9693 6.57953 -2729.28 GPRESSURE: 1472 -3812.66 -65.4867 -47.9831 -71.6758 -3903.91 11.7814 -53.9255 12.2934 -2676.4 ENERGY: 1472 2562.6780 3624.9293 5699.0910 6.1705 -90463.8260 2440.5894 0.0000 0.0000 0.0000 -76130.3676 0.0000 -76130.3676 -76130.3676 0.0000 -3522.2043 -3464.3236 369451.9076 -3522.2043 -3464.3236 LINE MINIMIZER BRACKET: DX 0.000618276 0.00123655 DU -2.24277 6.40497 DUDX -6590.04 -741.053 11128 PRESSURE: 1473 -3859.61 -74.7939 -46.849 -74.7939 -3931.6 5.89956 -46.849 5.89956 -2710.05 GPRESSURE: 1473 -3823.36 -67.3602 -48.0038 -74.47 -3896.63 10.6095 -53.3431 9.72163 -2678.14 ENERGY: 1473 2549.5100 3618.2827 5699.6587 6.1637 -90442.2622 2431.8401 0.0000 0.0000 0.0000 -76136.8069 0.0000 -76136.8069 -76136.8069 0.0000 -3500.4202 -3466.0445 369451.9076 -3500.4202 -3466.0445 LINE MINIMIZER BRACKET: DX 0.000123655 0.0011129 DU -0.0343235 6.43929 DUDX -741.053 434.657 11128 PRESSURE: 1474 -3859.21 -74.8744 -46.8767 -74.8744 -3930.72 5.87835 -46.8767 5.87835 -2709.55 GPRESSURE: 1474 -3823.71 -67.4134 -48.0051 -74.5541 -3896.39 10.5678 -53.3228 9.63069 -2678.22 ENERGY: 1474 2549.2206 3618.0956 5699.6789 6.1640 -90441.5422 2431.5655 0.0000 0.0000 0.0000 -76136.8176 0.0000 -76136.8176 -76136.8176 0.0000 -3499.8257 -3466.1057 369451.9076 -3499.8257 -3466.1057 LINE MINIMIZER BRACKET: DX 8.59233e-05 3.77319e-05 DU -0.0449567 0.0106332 DUDX -741.053 75.6001 434.657 PRESSURE: 1475 -3859.11 -74.893 -46.8826 -74.893 -3930.52 5.87999 -46.8826 5.87999 -2709.42 GPRESSURE: 1475 -3823.79 -67.4256 -48.0053 -74.5734 -3896.33 10.5645 -53.3179 9.61629 -2678.22 ENERGY: 1475 2549.1561 3618.0533 5699.6836 6.1641 -90441.3720 2431.5032 0.0000 0.0000 0.0000 -76136.8117 0.0000 -76136.8117 -76136.8117 0.0000 -3499.6850 -3466.1128 369451.9076 -3499.6850 -3466.1128 LINE MINIMIZER BRACKET: DX 8.59233e-06 3.77319e-05 DU -0.00582601 0.0106332 DUDX -6.075 75.6001 434.657 LINE MINIMIZER REDUCING GRADIENT FROM 21952.7 TO 21.9527 PRESSURE: 1476 -3878.78 -74.5477 -43.0382 -74.5477 -3939.89 5.46102 -43.0382 5.46102 -2721.13 GPRESSURE: 1476 -3828.96 -68.6871 -43.2559 -74.3679 -3891.88 9.37625 -48.6946 9.52053 -2678.23 ENERGY: 1476 2551.8409 3623.4874 5699.2341 6.1611 -90463.6628 2437.2561 0.0000 0.0000 0.0000 -76145.6832 0.0000 -76145.6832 -76145.6832 0.0000 -3513.2680 -3466.3551 369451.9076 -3513.2680 -3466.3551 PRESSURE: 1477 -3902.56 -74.3096 -38.9851 -74.3096 -3953.81 5.25585 -38.9851 5.25585 -2737.03 GPRESSURE: 1477 -3834.04 -70.1076 -38.3409 -74.2895 -3887.51 8.23748 -43.8697 9.42593 -2678.36 ENERGY: 1477 2559.0556 3630.1448 5698.8152 6.1624 -90486.2351 2443.6806 0.0000 0.0000 0.0000 -76148.3764 0.0000 -76148.3764 -76148.3764 0.0000 -3531.1367 -3466.6364 369451.9076 -3531.1367 -3466.6364 PRESSURE: 1478 -3962.74 -73.9289 -30.5556 -73.9289 -3995.29 5.12302 -30.5556 5.12302 -2781.64 GPRESSURE: 1478 -3844.04 -73.1578 -28.3033 -74.3051 -3878.93 5.76881 -33.9027 8.87793 -2679.29 ENERGY: 1478 2587.2542 3647.1417 5698.0696 6.1784 -90532.5560 2458.7893 0.0000 0.0000 0.0000 -76135.1228 0.0000 -76135.1228 -76135.1228 0.0000 -3579.8885 -3467.4216 369451.9076 -3579.8885 -3467.4216 LINE MINIMIZER BRACKET: DX 0.00054154 0.00108308 DU -2.69321 13.2536 DUDX -10764.2 587.277 23979.9 PRESSURE: 1479 -3900.05 -74.3177 -39.389 -74.3177 -3952.24 5.29437 -39.389 5.29437 -2735.28 GPRESSURE: 1479 -3833.59 -69.9478 -38.8294 -74.2822 -3887.96 8.37655 -44.351 9.46273 -2678.36 ENERGY: 1479 2558.1293 3629.4240 5698.8558 6.1621 -90483.9931 2443.0063 0.0000 0.0000 0.0000 -76148.4158 0.0000 -76148.4158 -76148.4158 0.0000 -3529.1875 -3466.6372 369451.9076 -3529.1875 -3466.6372 LINE MINIMIZER BRACKET: DX 0.000487386 5.4154e-05 DU -2.73257 0.0393621 DUDX -10764.2 -557.017 587.277 PRESSURE: 1480 -3900.57 -74.3279 -39.302 -74.3279 -3952.57 5.2765 -39.302 5.2765 -2735.66 GPRESSURE: 1480 -3833.67 -69.9942 -38.7249 -74.296 -3887.86 8.33673 -44.2474 9.44586 -2678.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480 2558.3263 3629.5793 5698.8469 6.1622 -90484.4735 2443.1519 0.0000 0.0000 0.0000 -76148.4069 0.0000 -76148.4069 -76148.4069 0.0000 -3529.6008 -3466.6311 369451.9076 -3529.6008 -3466.6311 LINE MINIMIZER BRACKET: DX 0.000487386 1.17475e-05 DU -2.73257 0.00889222 DUDX -10764.2 -557.017 -309.009 PRESSURE: 1481 -3900.05 -74.3177 -39.389 -74.3177 -3952.24 5.29437 -39.389 5.29437 -2735.28 GPRESSURE: 1481 -3833.59 -69.9478 -38.8294 -74.2822 -3887.96 8.37655 -44.351 9.46272 -2678.36 ENERGY: 1481 2558.1293 3629.4240 5698.8558 6.1621 -90483.9931 2443.0063 0.0000 0.0000 0.0000 -76148.4158 0.0000 -76148.4158 -76148.4158 0.0000 -3529.1875 -3466.6372 369451.9076 -3529.1875 -3466.6372 LINE MINIMIZER REDUCING GRADIENT FROM 18143.3 TO 18.1433 PRESSURE: 1482 -3866.77 -74.2806 -41.0754 -74.2806 -3921.35 8.41481 -41.0754 8.41481 -2698.34 GPRESSURE: 1482 -3822.38 -71.9487 -39.0952 -72.8517 -3874.7 8.74598 -43.1718 10.6289 -2660.23 ENERGY: 1482 2552.3696 3632.3759 5698.5026 6.1644 -90493.6041 2447.8110 0.0000 0.0000 0.0000 -76156.3808 0.0000 -76156.3808 -76156.3808 0.0000 -3495.4854 -3452.4385 369451.9076 -3495.4854 -3452.4385 PRESSURE: 1483 -3837.01 -74.413 -42.6999 -74.413 -3894.17 11.7427 -42.6999 11.7427 -2664.92 GPRESSURE: 1483 -3811.18 -74.1333 -39.2876 -71.5948 -3861.45 9.1219 -41.8891 11.7525 -2642.2 ENERGY: 1483 2550.7511 3636.7685 5698.1930 6.1737 -90503.4423 2453.1768 0.0000 0.0000 0.0000 -76158.3792 0.0000 -76158.3792 -76158.3792 0.0000 -3465.3641 -3438.2762 369451.9076 -3465.3641 -3438.2762 PRESSURE: 1484 -3787.91 -74.5831 -45.8199 -74.5831 -3851.3 18.7463 -45.8199 18.7463 -2608.62 GPRESSURE: 1484 -3788.56 -78.4595 -39.5279 -68.9862 -3835.25 9.59173 -39.0714 13.5881 -2606.51 ENERGY: 1484 2559.9774 3649.8750 5697.7060 6.2133 -90524.0058 2465.7664 0.0000 0.0000 0.0000 -76144.4677 0.0000 -76144.4677 -76144.4677 0.0000 -3415.9434 -3410.1082 369451.9076 -3415.9434 -3410.1082 LINE MINIMIZER BRACKET: DX 0.000601546 0.00120309 DU -1.99839 13.9115 DUDX -8334.86 1541.4 21609.2 PRESSURE: 1485 -3841.45 -74.3885 -42.447 -74.3885 -3898.22 11.2113 -42.447 11.2113 -2669.96 GPRESSURE: 1485 -3812.92 -73.7856 -39.262 -71.7905 -3863.54 9.07246 -42.0977 11.5867 -2645.03 ENERGY: 1485 2550.7313 3635.9764 5698.2392 6.1717 -90501.8451 2452.2874 0.0000 0.0000 0.0000 -76158.4391 0.0000 -76158.4391 -76158.4391 0.0000 -3469.8759 -3440.4952 369451.9076 -3469.8759 -3440.4952 LINE MINIMIZER BRACKET: DX 0.000506221 9.53248e-05 DU -2.05834 0.0599464 DUDX -8334.86 -29.221 1541.4 PRESSURE: 1486 -3841.02 -74.3842 -42.4686 -74.3842 -3897.82 11.2529 -42.4686 11.2529 -2669.44 GPRESSURE: 1486 -3812.76 -73.8137 -39.2606 -71.7638 -3863.34 9.06628 -42.0729 11.5919 -2644.74 ENERGY: 1486 2550.7286 3636.0539 5698.2345 6.1719 -90502.0118 2452.3757 0.0000 0.0000 0.0000 -76158.4471 0.0000 -76158.4471 -76158.4471 0.0000 -3469.4282 -3440.2810 369451.9076 -3469.4282 -3440.2810 LINE MINIMIZER BRACKET: DX 9.53248e-06 8.57923e-05 DU -0.00799089 0.0679373 DUDX -29.221 127.893 1541.4 PRESSURE: 1487 -3841.06 -74.3883 -42.468 -74.3883 -3897.86 11.2514 -42.468 11.2514 -2669.5 GPRESSURE: 1487 -3812.77 -73.8148 -39.2619 -71.77 -3863.36 9.06952 -42.0769 11.5941 -2644.77 ENERGY: 1487 2550.7288 3636.0462 5698.2350 6.1719 -90501.9961 2452.3669 0.0000 0.0000 0.0000 -76158.4474 0.0000 -76158.4474 -76158.4474 0.0000 -3469.4740 -3440.3036 369451.9076 -3469.4740 -3440.3036 LINE MINIMIZER BRACKET: DX 8.57923e-06 9.53248e-07 DU -0.00831185 0.000320961 DUDX -29.221 112.196 127.893 PRESSURE: 1488 -3841.1 -74.3902 -42.4679 -74.3902 -3897.9 11.247 -42.4679 11.247 -2669.54 GPRESSURE: 1488 -3812.78 -73.8142 -39.2639 -71.774 -3863.38 9.06928 -42.081 11.593 -2644.8 ENERGY: 1488 2550.7290 3636.0392 5698.2354 6.1719 -90501.9792 2452.3589 0.0000 0.0000 0.0000 -76158.4448 0.0000 -76158.4448 -76158.4448 0.0000 -3469.5123 -3440.3209 369451.9076 -3469.5123 -3440.3209 LINE MINIMIZER BRACKET: DX 8.57923e-07 9.53248e-07 DU -0.00261065 0.000320961 DUDX 98.0396 112.196 127.893 PRESSURE: 1489 -3841.06 -74.3883 -42.468 -74.3883 -3897.86 11.2514 -42.468 11.2514 -2669.5 GPRESSURE: 1489 -3812.77 -73.8148 -39.2619 -71.77 -3863.36 9.06952 -42.0769 11.5941 -2644.77 ENERGY: 1489 2550.7288 3636.0462 5698.2350 6.1719 -90501.9961 2452.3669 0.0000 0.0000 0.0000 -76158.4474 0.0000 -76158.4474 -76158.4474 0.0000 -3469.4740 -3440.3036 369451.9076 -3469.4740 -3440.3036 LINE MINIMIZER REDUCING GRADIENT FROM 12394.8 TO 12.3948 PRESSURE: 1490 -3795.14 -74.5054 -41.0617 -74.5054 -3853.73 6.80288 -41.0617 6.80288 -2620.91 GPRESSURE: 1490 -3808.92 -77.4896 -39.1026 -73.268 -3861.54 5.22928 -40.0051 8.08993 -2630.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490 2541.5550 3635.7850 5697.9325 6.1990 -90501.7940 2456.0255 0.0000 0.0000 0.0000 -76164.2971 0.0000 -76164.2971 -76164.2971 0.0000 -3423.2583 -3433.7186 369451.9076 -3423.2583 -3433.7186 PRESSURE: 1491 -3751.89 -74.6639 -39.6266 -74.6639 -3812.48 2.42505 -39.6266 2.42505 -2574.93 GPRESSURE: 1491 -3805.43 -81.2083 -38.924 -74.7935 -3860.11 1.35559 -37.892 4.52515 -2616.96 ENERGY: 1491 2536.6658 3636.6089 5697.6615 6.2488 -90501.7926 2460.0508 0.0000 0.0000 0.0000 -76164.5569 0.0000 -76164.5569 -76164.5569 0.0000 -3379.7632 -3427.4993 369451.9076 -3379.7632 -3427.4993 PRESSURE: 1492 -3673.39 -75.4197 -36.8653 -75.4197 -3738.11 -6.20827 -36.8653 -6.20827 -2490.63 GPRESSURE: 1492 -3799.51 -89.1011 -38.6907 -78.2788 -3857.87 -6.58184 -33.7539 -2.89742 -2590.36 ENERGY: 1492 2539.6971 3641.5175 5697.2139 6.4192 -90502.2435 2469.2827 0.0000 0.0000 0.0000 -76148.1131 0.0000 -76148.1131 -76148.1131 0.0000 -3300.7106 -3415.9131 369451.9076 -3300.7106 -3415.9131 LINE MINIMIZER BRACKET: DX 0.000702908 0.00140582 DU -0.259862 16.4438 DUDX -4376.12 3651.44 19772.5 PRESSURE: 1493 -3771.19 -74.5859 -40.2994 -74.5859 -3830.8 4.39494 -40.2994 4.39494 -2595.47 GPRESSURE: 1493 -3806.97 -79.5132 -39.0288 -74.0954 -3860.67 3.10874 -38.8722 6.14291 -2623.13 ENERGY: 1493 2538.3555 3636.1003 5697.7806 6.2233 -90501.7490 2458.1765 0.0000 0.0000 0.0000 -76165.1129 0.0000 -76165.1129 -76165.1129 0.0000 -3399.1550 -3430.2593 369451.9076 -3399.1550 -3430.2593 LINE MINIMIZER BRACKET: DX 0.000383766 0.000319142 DU -0.815812 0.555951 DUDX -4376.12 5.20762 3651.44 LINE MINIMIZER REDUCING GRADIENT FROM 17017 TO 17.017 PRESSURE: 1494 -3731.5 -68.8592 -35.4867 -68.8592 -3793.76 5.70643 -35.4867 5.70643 -2564.53 GPRESSURE: 1494 -3788.21 -76.3654 -36.1979 -69.5845 -3847.45 6.1875 -35.0829 9.58327 -2607.28 ENERGY: 1494 2535.0330 3635.3966 5697.4045 6.2872 -90509.5932 2462.5498 0.0000 0.0000 0.0000 -76172.9220 0.0000 -76172.9220 -76172.9220 0.0000 -3363.2639 -3414.3157 369451.9076 -3363.2639 -3414.3157 PRESSURE: 1495 -3695.03 -63.2486 -30.5326 -63.2486 -3759.95 7.06207 -30.5326 7.06207 -2536.8 GPRESSURE: 1495 -3769.55 -73.3338 -33.229 -65.1812 -3834.12 9.16802 -31.1527 12.8898 -2591.64 ENERGY: 1495 2534.9196 3635.7150 5697.0635 6.3770 -90517.5924 2467.3911 0.0000 0.0000 0.0000 -76176.1262 0.0000 -76176.1262 -76176.1262 0.0000 -3330.5935 -3398.4374 369451.9076 -3330.5935 -3398.4374 PRESSURE: 1496 -3631.64 -52.4265 -20.2664 -52.4265 -3702.55 9.92359 -20.2664 9.92359 -2490.13 GPRESSURE: 1496 -3732.33 -67.6589 -26.9704 -56.7388 -3807.64 14.8429 -22.9457 19.1315 -2560.18 ENERGY: 1496 2544.3318 3639.4143 5696.4873 6.6335 -90534.0077 2478.5931 0.0000 0.0000 0.0000 -76168.5479 0.0000 -76168.5479 -76168.5479 0.0000 -3274.7716 -3366.7139 369451.9076 -3274.7716 -3366.7139 LINE MINIMIZER BRACKET: DX 0.000590334 0.00118067 DU -3.20417 7.57832 DUDX -9290.9 -1526.47 14194.8 PRESSURE: 1497 -3688.1 -62.1232 -29.5149 -62.1232 -3753.6 7.36482 -29.5149 7.36482 -2531.59 GPRESSURE: 1497 -3765.81 -72.7245 -32.6102 -64.2933 -3831.47 9.77751 -30.3424 13.5608 -2588.48 ENERGY: 1497 2535.2820 3635.9012 5696.9995 6.3980 -90519.1964 2468.4179 0.0000 0.0000 0.0000 -76176.1978 0.0000 -76176.1978 -76176.1978 0.0000 -3324.4288 -3395.2511 369451.9076 -3324.4288 -3395.2511 LINE MINIMIZER BRACKET: DX 0.000118067 0.0010626 DU -0.0716121 7.64993 DUDX -1526.47 32.734 14194.8 PRESSURE: 1498 -3688.81 -62.2356 -29.6156 -62.2356 -3754.25 7.3381 -29.6156 7.3381 -2532.1 GPRESSURE: 1498 -3766.2 -72.7852 -32.6705 -64.3816 -3831.75 9.72008 -30.4226 13.4969 -2588.79 ENERGY: 1498 2535.2400 3635.8807 5697.0059 6.3959 -90519.0470 2468.3143 0.0000 0.0000 0.0000 -76176.2102 0.0000 -76176.2102 -76176.2102 0.0000 -3325.0513 -3395.5811 369451.9076 -3325.0513 -3395.5811 LINE MINIMIZER BRACKET: DX 0.00010626 1.18067e-05 DU -0.08404 0.0124279 DUDX -1526.47 -123.362 32.734 PRESSURE: 1499 -3688.74 -62.2247 -29.6067 -62.2247 -3754.19 7.34102 -29.6067 7.34102 -2532.05 GPRESSURE: 1499 -3766.17 -72.7795 -32.6654 -64.3731 -3831.72 9.72612 -30.4159 13.5036 -2588.76 ENERGY: 1499 2535.2441 3635.8828 5697.0052 6.3961 -90519.0650 2468.3246 0.0000 0.0000 0.0000 -76176.2121 0.0000 -76176.2121 -76176.2121 0.0000 -3324.9922 -3395.5515 369451.9076 -3324.9922 -3395.5515 LINE MINIMIZER BRACKET: DX 1.18067e-06 1.0626e-05 DU -0.00190317 0.0143311 DUDX -123.362 -107.776 32.734 PRESSURE: 1500 -3688.68 -62.2148 -29.5978 -62.2148 -3754.13 7.34341 -29.5978 7.34341 -2532.01 GPRESSURE: 1500 -3766.13 -72.7741 -32.6601 -64.3653 -3831.7 9.73124 -30.4088 13.5092 -2588.74 TIMING: 1500 CPU: 207.689, 0.139643/step Wall: 207.689, 0.139643/step, 0.0969742 hours remaining, 2583.859375 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: 1500 2535.2478 3635.8846 5697.0047 6.3963 -90519.0795 2468.3340 0.0000 0.0000 0.0000 -76176.2121 0.0000 -76176.2121 -76176.2121 0.0000 -3324.9372 -3395.5228 369451.9076 -3324.9372 -3395.5228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LINE MINIMIZER BRACKET: DX 1.18067e-06 1.0626e-06 DU -0.00190317 3.07979e-05 DUDX -123.362 -107.776 -93.7356 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.007 seconds, 2585.359 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1501 -3688.74 -62.2247 -29.6067 -62.2247 -3754.19 7.34102 -29.6067 7.34102 -2532.05 GPRESSURE: 1501 -3766.17 -72.7795 -32.6654 -64.3731 -3831.72 9.72612 -30.4159 13.5036 -2588.76 ENERGY: 1501 2535.2441 3635.8828 5697.0052 6.3961 -90519.0650 2468.3246 0.0000 0.0000 0.0000 -76176.2121 0.0000 -76176.2121 -76176.2121 0.0000 -3324.9922 -3395.5515 369451.9076 -3324.9922 -3395.5515 LINE MINIMIZER REDUCING GRADIENT FROM 19333 TO 19.333 PRESSURE: 1502 -3713.1 -64.4995 -33.7236 -64.4995 -3776.46 9.35216 -33.7236 9.35216 -2549.23 GPRESSURE: 1502 -3761.09 -73.3892 -35.9734 -64.279 -3825.38 10.6484 -34.3193 14.1583 -2581.07 ENERGY: 1502 2542.8121 3637.0392 5696.5762 6.4319 -90541.3568 2474.0013 0.0000 0.0000 0.0000 -76184.4962 0.0000 -76184.4962 -76184.4962 0.0000 -3346.2640 -3389.1811 369451.9076 -3346.2640 -3389.1811 PRESSURE: 1503 -3741.28 -67.048 -37.7093 -67.048 -3802.68 11.4233 -37.7093 11.4233 -2570.01 GPRESSURE: 1503 -3756.11 -74.2587 -39.1344 -64.4223 -3819.09 11.5554 -38.0643 14.747 -2573.6 ENERGY: 1503 2553.7244 3639.1408 5696.1740 6.4720 -90563.9724 2480.2363 0.0000 0.0000 0.0000 -76188.2250 0.0000 -76188.2250 -76188.2250 0.0000 -3371.3215 -3382.9335 369451.9076 -3371.3215 -3382.9335 PRESSURE: 1504 -3808.98 -72.5568 -45.6401 -72.5568 -3866.49 15.6137 -45.6401 15.6137 -2621.29 GPRESSURE: 1504 -3746.19 -76.3798 -45.3586 -65.0816 -3806.13 13.1108 -45.431 15.5896 -2558.28 ENERGY: 1504 2585.7718 3646.1736 5695.4503 6.5655 -90609.7701 2494.5357 0.0000 0.0000 0.0000 -76181.2733 0.0000 -76181.2733 -76181.2733 0.0000 -3432.2548 -3370.2005 369451.9076 -3432.2548 -3370.2005 LINE MINIMIZER BRACKET: DX 0.000554737 0.00110947 DU -3.72887 6.95178 DUDX -10969 -2473.74 15022.4 PRESSURE: 1505 -3749.89 -67.7791 -38.842 -67.7791 -3810.8 12.0194 -38.842 12.0194 -2576.48 GPRESSURE: 1505 -3754.65 -74.5159 -40.0332 -64.4694 -3817.3 11.8004 -39.1233 14.8996 -2571.46 ENERGY: 1505 2557.4264 3639.9070 5696.0650 6.4842 -90570.3936 2482.1075 0.0000 0.0000 0.0000 -76188.4036 0.0000 -76188.4036 -76188.4036 0.0000 -3379.0568 -3381.1379 369451.9076 -3379.0568 -3381.1379 LINE MINIMIZER BRACKET: DX 0.000157018 0.000952455 DU -0.178503 7.13028 DUDX -2473.74 -41.3491 15022.4 PRESSURE: 1506 -3755.26 -68.2087 -39.5283 -68.2087 -3815.83 12.3764 -39.5283 12.3764 -2580.51 GPRESSURE: 1506 -3753.77 -74.6565 -40.5758 -64.4838 -3816.16 11.9414 -39.7652 14.9821 -2570.14 ENERGY: 1506 2559.8047 3640.4086 5696.0000 6.4917 -90574.2733 2483.2662 0.0000 0.0000 0.0000 -76188.3021 0.0000 -76188.3021 -76188.3021 0.0000 -3383.8662 -3380.0226 369451.9076 -3383.8662 -3380.0226 LINE MINIMIZER BRACKET: DX 0.000157018 9.52455e-05 DU -0.178503 0.101429 DUDX -2473.74 -41.3491 1440.51 PRESSURE: 1507 -3750.42 -67.8107 -38.9117 -67.8107 -3811.31 12.0518 -38.9117 12.0518 -2576.89 GPRESSURE: 1507 -3754.57 -74.5187 -40.0887 -64.4597 -3817.2 11.8117 -39.1883 14.9045 -2571.34 ENERGY: 1507 2557.6597 3639.9559 5696.0585 6.4849 -90570.7881 2482.2226 0.0000 0.0000 0.0000 -76188.4066 0.0000 -76188.4066 -76188.4066 0.0000 -3379.5401 -3381.0339 369451.9076 -3379.5401 -3381.0339 LINE MINIMIZER BRACKET: DX 9.52455e-06 8.5721e-05 DU -0.00303143 0.10446 DUDX -41.3491 106.49 1440.51 PRESSURE: 1508 -3750.35 -67.8075 -38.9023 -67.8075 -3811.24 12.0456 -38.9023 12.0456 -2576.83 GPRESSURE: 1508 -3754.57 -74.5192 -40.0809 -64.4621 -3817.2 11.8083 -39.1793 14.9018 -2571.35 ENERGY: 1508 2557.6304 3639.9498 5696.0593 6.4848 -90570.7326 2482.2081 0.0000 0.0000 0.0000 -76188.4003 0.0000 -76188.4003 -76188.4003 0.0000 -3379.4732 -3381.0410 369451.9076 -3379.4732 -3381.0410 LINE MINIMIZER BRACKET: DX 1.19392e-06 8.5721e-05 DU -0.00627717 0.10446 DUDX 88.0349 106.49 1440.51 PRESSURE: 1509 -3750.42 -67.8107 -38.9117 -67.8107 -3811.31 12.0518 -38.9117 12.0518 -2576.89 GPRESSURE: 1509 -3754.57 -74.5187 -40.0887 -64.4597 -3817.2 11.8118 -39.1882 14.9045 -2571.34 ENERGY: 1509 2557.6597 3639.9559 5696.0585 6.4849 -90570.7881 2482.2226 0.0000 0.0000 0.0000 -76188.4066 0.0000 -76188.4066 -76188.4066 0.0000 -3379.5401 -3381.0339 369451.9076 -3379.5401 -3381.0339 LINE MINIMIZER REDUCING GRADIENT FROM 16029.6 TO 16.0296 PRESSURE: 1510 -3755.9 -65.8751 -34.8656 -65.8751 -3822.78 13.6842 -34.8656 13.6842 -2575.42 GPRESSURE: 1510 -3751.83 -72.8779 -33.8087 -62.9408 -3821.33 12.4658 -34.176 15.6667 -2568.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510 2556.7452 3635.0266 5695.5702 6.3999 -90576.4240 2487.2525 0.0000 0.0000 0.0000 -76195.4296 0.0000 -76195.4296 -76195.4296 0.0000 -3384.6987 -3380.5362 369451.9076 -3384.6987 -3380.5362 PRESSURE: 1511 -3764.91 -64.1166 -30.8241 -64.1166 -3837.61 15.3229 -30.8241 15.3229 -2576.93 GPRESSURE: 1511 -3749.54 -71.3601 -27.4633 -61.5505 -3825.56 13.0979 -29.0975 16.3864 -2565.67 ENERGY: 1511 2559.5837 3631.0678 5695.1090 6.3328 -90582.2742 2492.7637 0.0000 0.0000 0.0000 -76197.4173 0.0000 -76197.4173 -76197.4173 0.0000 -3393.1473 -3380.2543 369451.9076 -3393.1473 -3380.2543 PRESSURE: 1512 -3792.73 -61.2755 -22.8136 -61.2755 -3877.48 18.351 -22.8136 18.351 -2588.56 GPRESSURE: 1512 -3745.47 -68.9077 -14.6391 -59.3228 -3834.49 14.0126 -18.7787 17.4224 -2560.12 ENERGY: 1512 2576.4996 3626.0658 5694.2677 6.2502 -90594.4013 2505.3472 0.0000 0.0000 0.0000 -76185.9708 0.0000 -76185.9708 -76185.9708 0.0000 -3419.5904 -3380.0278 369451.9076 -3419.5904 -3380.0278 LINE MINIMIZER BRACKET: DX 0.000600559 0.00120112 DU -1.98767 11.4465 DUDX -7539.03 978.974 18170.3 PRESSURE: 1513 -3763.7 -64.2939 -31.3013 -64.2939 -3835.78 15.1413 -31.3013 15.1413 -2576.62 GPRESSURE: 1513 -3749.78 -71.5112 -28.2053 -61.6898 -3825.11 13.0322 -29.6977 16.3112 -2566 ENERGY: 1513 2559.0703 3631.4705 5695.1603 6.3396 -90581.6125 2492.1095 0.0000 0.0000 0.0000 -76197.4624 0.0000 -76197.4624 -76197.4624 0.0000 -3392.0351 -3380.2947 369451.9076 -3392.0351 -3380.2947 LINE MINIMIZER BRACKET: DX 0.000532014 6.85447e-05 DU -2.03282 0.0451523 DUDX -7539.03 4.48178 978.974 LINE MINIMIZER REDUCING GRADIENT FROM 17757.9 TO 17.7579 PRESSURE: 1514 -3767.83 -64.6401 -36.6999 -64.6401 -3834.56 11.1892 -36.6999 11.1892 -2573.92 GPRESSURE: 1514 -3763.45 -72.2343 -33.3852 -64.4851 -3833.46 10.606 -36.0562 14.2556 -2575.01 ENERGY: 1514 2551.4955 3624.9403 5694.6508 6.2546 -90578.6523 2496.6408 0.0000 0.0000 0.0000 -76204.6702 0.0000 -76204.6702 -76204.6702 0.0000 -3392.1022 -3390.6391 369451.9076 -3392.1022 -3390.6391 PRESSURE: 1515 -3775.61 -65.2217 -42.1515 -65.2217 -3837.34 7.11858 -42.1515 7.11858 -2574.61 GPRESSURE: 1515 -3777.36 -73.1536 -38.5439 -67.466 -3842.23 8.00286 -42.3854 12.0067 -2584.28 ENERGY: 1515 2547.8753 3619.5085 5694.1805 6.2097 -90575.9857 2501.6750 0.0000 0.0000 0.0000 -76206.5367 0.0000 -76206.5367 -76206.5367 0.0000 -3395.8552 -3401.2889 369451.9076 -3395.8552 -3401.2889 PRESSURE: 1516 -3801.95 -67.0518 -52.9787 -67.0518 -3853.87 -1.46548 -52.9787 -1.46548 -2585.32 GPRESSURE: 1516 -3805.65 -75.5314 -48.5539 -74.0017 -3859.93 2.15707 -54.7216 6.81096 -2602.77 ENERGY: 1516 2552.4774 3611.9459 5693.3553 6.2434 -90570.9579 2513.3762 0.0000 0.0000 0.0000 -76193.5598 0.0000 -76193.5598 -76193.5598 0.0000 -3413.7136 -3422.7825 369451.9076 -3413.7136 -3422.7825 LINE MINIMIZER BRACKET: DX 0.000564694 0.00112939 DU -1.86646 12.9769 DUDX -8045.65 1698.1 21369.1 PRESSURE: 1517 -3774.04 -65.1273 -41.2344 -65.1273 -3836.63 7.82908 -41.2344 7.82908 -2574.26 GPRESSURE: 1517 -3775 -73.0051 -37.6806 -66.9694 -3840.75 8.46593 -41.3242 12.4129 -2582.69 ENERGY: 1517 2548.2115 3620.3528 5694.2576 6.2145 -90576.4360 2500.7840 0.0000 0.0000 0.0000 -76206.6156 0.0000 -76206.6156 -76206.6156 0.0000 -3394.9790 -3399.4814 369451.9076 -3394.9790 -3399.4814 LINE MINIMIZER BRACKET: DX 0.000468868 9.58266e-05 DU -1.94539 0.0789323 DUDX -8045.65 41.4945 1698.1 PRESSURE: 1518 -3773.34 -65.0747 -40.7826 -65.0747 -3836.27 8.17535 -40.7826 8.17535 -2574.11 GPRESSURE: 1518 -3773.87 -72.9245 -37.255 -66.718 -3839.97 8.69286 -40.8014 12.6115 -2581.91 ENERGY: 1518 2548.4174 3620.7775 5694.2957 6.2172 -90576.6456 2500.3536 0.0000 0.0000 0.0000 -76206.5843 0.0000 -76206.5843 -76206.5843 0.0000 -3394.5744 -3398.5854 369451.9076 -3394.5744 -3398.5854 LINE MINIMIZER BRACKET: DX 4.68868e-05 9.58266e-05 DU -0.0313601 0.0789323 DUDX -768.423 41.4945 1698.1 PRESSURE: 1519 -3773.99 -65.1196 -41.1819 -65.1196 -3836.6 7.86619 -41.1819 7.86619 -2574.25 GPRESSURE: 1519 -3774.9 -72.9948 -37.6306 -66.942 -3840.68 8.49089 -41.2642 12.4353 -2582.62 ENERGY: 1519 2548.2309 3620.3949 5694.2614 6.2147 -90576.4634 2500.7408 0.0000 0.0000 0.0000 -76206.6207 0.0000 -76206.6207 -76206.6207 0.0000 -3394.9443 -3399.3985 369451.9076 -3394.9443 -3399.3985 LINE MINIMIZER BRACKET: DX 4.21981e-05 4.68868e-06 DU -0.0364668 0.00510671 DUDX -768.423 -39.5731 41.4945 PRESSURE: 1520 -3773.99 -65.123 -41.1861 -65.123 -3836.59 7.86379 -41.1861 7.86379 -2574.25 GPRESSURE: 1520 -3774.91 -72.9984 -37.6346 -66.9473 -3840.68 8.48971 -41.2691 12.4344 -2582.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520 2548.2289 3620.3907 5694.2610 6.2147 -90576.4569 2500.7451 0.0000 0.0000 0.0000 -76206.6164 0.0000 -76206.6164 -76206.6164 0.0000 -3394.9438 -3399.4029 369451.9076 -3394.9438 -3399.4029 LINE MINIMIZER BRACKET: DX 4.21981e-05 4.68868e-07 DU -0.0364668 0.00431223 DUDX -768.423 -39.5731 -31.4645 PRESSURE: 1521 -3773.99 -65.1196 -41.1819 -65.1196 -3836.6 7.86619 -41.1819 7.86619 -2574.25 GPRESSURE: 1521 -3774.9 -72.9948 -37.6306 -66.942 -3840.68 8.49089 -41.2642 12.4353 -2582.62 ENERGY: 1521 2548.2309 3620.3949 5694.2614 6.2147 -90576.4634 2500.7408 0.0000 0.0000 0.0000 -76206.6207 0.0000 -76206.6207 -76206.6207 0.0000 -3394.9443 -3399.3985 369451.9076 -3394.9443 -3399.3985 LINE MINIMIZER REDUCING GRADIENT FROM 15471.1 TO 15.4711 PRESSURE: 1522 -3783.57 -62.4154 -39.4104 -62.4154 -3848.74 7.84421 -39.4104 7.84421 -2590.17 GPRESSURE: 1522 -3773.1 -67.8221 -37.0805 -64.2834 -3837.81 10.0222 -41.0793 14.6681 -2585.7 ENERGY: 1522 2548.0848 3617.8256 5693.8348 6.2032 -90584.3176 2505.0062 0.0000 0.0000 0.0000 -76213.3630 0.0000 -76213.3630 -76213.3630 0.0000 -3407.4936 -3398.8697 369451.9076 -3407.4936 -3398.8697 PRESSURE: 1523 -3796.6 -59.843 -37.6141 -59.843 -3864.16 7.77947 -37.6141 7.77947 -2608.83 GPRESSURE: 1523 -3771.68 -62.7847 -36.4305 -61.7732 -3835.08 11.4631 -40.7794 16.7942 -2588.85 ENERGY: 1523 2551.6258 3616.3031 5693.4407 6.2118 -90592.3273 2509.7060 0.0000 0.0000 0.0000 -76215.0400 0.0000 -76215.0400 -76215.0400 0.0000 -3423.1985 -3398.5366 369451.9076 -3423.1985 -3398.5366 PRESSURE: 1524 -3832.91 -55.192 -34.0928 -55.192 -3904.48 7.78726 -34.0928 7.78726 -2654.43 GPRESSURE: 1524 -3769.91 -53.2255 -34.9954 -57.2679 -3829.63 14.3542 -39.9693 20.9877 -2595.37 ENERGY: 1524 2569.8445 3616.3984 5692.7498 6.2883 -90608.7402 2520.4911 0.0000 0.0000 0.0000 -76202.9681 0.0000 -76202.9681 -76202.9681 0.0000 -3463.9382 -3398.3023 369451.9076 -3463.9382 -3398.3023 LINE MINIMIZER BRACKET: DX 0.000600346 0.00120069 DU -1.67697 12.0718 DUDX -7021.22 1482.37 18711.7 PRESSURE: 1525 -3794.08 -60.2877 -37.9192 -60.2877 -3861.21 7.82211 -37.9192 7.82211 -2605.39 GPRESSURE: 1525 -3771.89 -63.6542 -36.5422 -62.2066 -3835.5 11.2486 -40.8303 16.4615 -2588.29 ENERGY: 1525 2550.7471 3616.4920 5693.5067 6.2089 -90590.9053 2508.8593 0.0000 0.0000 0.0000 -76215.0913 0.0000 -76215.0913 -76215.0913 0.0000 -3420.2272 -3398.5574 369451.9076 -3420.2272 -3398.5574 LINE MINIMIZER BRACKET: DX 0.000496277 0.000104069 DU -1.72832 0.0513546 DUDX -7021.22 3.86782 1482.37 LINE MINIMIZER REDUCING GRADIENT FROM 15626 TO 15.626 PRESSURE: 1526 -3824.7 -61.5676 -40.6793 -61.5676 -3890.9 8.21382 -40.6793 8.21382 -2622.38 GPRESSURE: 1526 -3775.86 -62.0162 -37.8843 -62.416 -3835.98 10.1931 -41.8427 15.7472 -2582.09 ENERGY: 1526 2557.1516 3619.0699 5693.1645 6.2058 -90611.0198 2513.2557 0.0000 0.0000 0.0000 -76222.1723 0.0000 -76222.1723 -76222.1723 0.0000 -3445.9915 -3397.9769 369451.9076 -3445.9915 -3397.9769 PRESSURE: 1527 -3858.48 -63.0068 -43.4152 -63.0068 -3923.86 8.61149 -43.4152 8.61149 -2642.08 GPRESSURE: 1527 -3779.92 -60.5215 -39.1327 -62.7749 -3836.54 9.04584 -42.7515 14.9288 -2575.87 ENERGY: 1527 2566.5778 3622.6838 5692.8512 6.2052 -90631.2189 2518.0714 0.0000 0.0000 0.0000 -76224.8295 0.0000 -76224.8295 -76224.8295 0.0000 -3474.8054 -3397.4432 369451.9076 -3474.8054 -3397.4432 PRESSURE: 1528 -3936.02 -66.197 -49.058 -66.197 -3999.53 9.64439 -49.058 9.64439 -2689.69 GPRESSURE: 1528 -3788.79 -57.8013 -41.5879 -63.7618 -3837.75 6.6834 -44.4739 13.173 -2563.45 ENERGY: 1528 2594.6016 3633.0200 5692.3114 6.2113 -90672.0751 2529.0287 0.0000 0.0000 0.0000 -76216.9020 0.0000 -76216.9020 -76216.9020 0.0000 -3541.7460 -3396.6650 369451.9076 -3541.7460 -3396.6650 LINE MINIMIZER BRACKET: DX 0.000588775 0.00117755 DU -2.65717 7.92748 DUDX -8230.19 -770.683 14398.7 PRESSURE: 1529 -3865.66 -63.323 -43.9679 -63.323 -3930.82 8.68016 -43.9679 8.68016 -2646.33 GPRESSURE: 1529 -3780.79 -60.2471 -39.3813 -62.874 -3836.64 8.79307 -42.9286 14.7392 -2574.61 ENERGY: 1529 2568.8277 3623.5309 5692.7921 6.2053 -90635.2730 2519.0863 0.0000 0.0000 0.0000 -76224.8307 0.0000 -76224.8307 -76224.8307 0.0000 -3480.9373 -3397.3443 369451.9076 -3480.9373 -3397.3443 LINE MINIMIZER BRACKET: DX 0.000117755 0.00105979 DU -0.00116693 7.92865 DUDX -770.683 730.235 14398.7 LINE MINIMIZER REDUCING GRADIENT FROM 15773.7 TO 15.7737 PRESSURE: 1530 -3844.55 -63.639 -43.4712 -63.639 -3909.33 7.9124 -43.4712 7.9124 -2619.56 GPRESSURE: 1530 -3771.65 -61.6764 -37.9787 -64.1197 -3828.83 7.31046 -40.518 12.6931 -2560.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530 2565.8003 3625.3937 5692.4609 6.2054 -90643.9341 2522.5106 0.0000 0.0000 0.0000 -76231.5631 0.0000 -76231.5631 -76231.5631 0.0000 -3457.8160 -3386.9870 369451.9076 -3457.8160 -3386.9870 PRESSURE: 1531 -3826.71 -63.9569 -43.0423 -63.9569 -3891.06 7.12251 -43.0423 7.12251 -2595.56 GPRESSURE: 1531 -3762.57 -63.0755 -36.5612 -65.3407 -3820.91 5.74257 -38.0755 10.5492 -2546.23 ENERGY: 1531 2566.1228 3628.1922 5692.1606 6.2216 -90652.5339 2526.3682 0.0000 0.0000 0.0000 -76233.4685 0.0000 -76233.4685 -76233.4685 0.0000 -3437.7781 -3376.5707 369451.9076 -3437.7781 -3376.5707 PRESSURE: 1532 -3801.28 -64.8384 -42.4033 -64.8384 -3864.87 5.32903 -42.4033 5.32903 -2556.86 GPRESSURE: 1532 -3745.02 -66.0304 -33.7117 -67.9524 -3805.45 2.16995 -33.1162 5.77172 -2518.37 ENERGY: 1532 2576.7776 3636.6031 5691.6537 6.3006 -90670.2895 2535.4505 0.0000 0.0000 0.0000 -76223.5041 0.0000 -76223.5041 -76223.5041 0.0000 -3407.6708 -3356.2812 369451.9076 -3407.6708 -3356.2812 LINE MINIMIZER BRACKET: DX 0.000567407 0.00113481 DU -1.90544 9.96448 DUDX -7599.46 578.462 17009.2 PRESSURE: 1533 -3828.3 -63.926 -43.0874 -63.926 -3892.73 7.203 -43.0874 7.203 -2597.84 GPRESSURE: 1533 -3763.43 -62.938 -36.7089 -65.2209 -3821.7 5.90515 -38.3271 10.7688 -2547.66 ENERGY: 1533 2565.9402 3627.8702 5692.1892 6.2193 -90651.6574 2525.9625 0.0000 0.0000 0.0000 -76233.4760 0.0000 -76233.4760 -76233.4760 0.0000 -3439.6233 -3377.5954 369451.9076 -3439.6233 -3377.5954 LINE MINIMIZER BRACKET: DX 0.000510666 5.67407e-05 DU -1.9129 0.00746089 DUDX -7599.46 -239.757 578.462 PRESSURE: 1534 -3827.81 -63.9312 -43.0812 -63.9312 -3892.17 7.1811 -43.0812 7.1811 -2597.11 GPRESSURE: 1534 -3763.18 -62.9771 -36.6701 -65.2559 -3821.43 5.85765 -38.254 10.7018 -2547.21 ENERGY: 1534 2565.9955 3627.9731 5692.1800 6.2200 -90651.9487 2526.0930 0.0000 0.0000 0.0000 -76233.4871 0.0000 -76233.4871 -76233.4871 0.0000 -3439.0327 -3377.2735 369451.9076 -3439.0327 -3377.2735 LINE MINIMIZER BRACKET: DX 1.83219e-05 3.84187e-05 DU -0.0110709 0.0185317 DUDX -239.757 24.2936 578.462 PRESSURE: 1535 -3827.86 -63.9298 -43.0834 -63.9298 -3892.23 7.18521 -43.0834 7.18521 -2597.19 GPRESSURE: 1535 -3763.21 -62.9722 -36.6757 -65.2512 -3821.46 5.86453 -38.2632 10.71 -2547.26 ENERGY: 1535 2565.9899 3627.9628 5692.1809 6.2199 -90651.9217 2526.0799 0.0000 0.0000 0.0000 -76233.4883 0.0000 -76233.4883 -76233.4883 0.0000 -3439.0938 -3377.3079 369451.9076 -3439.0938 -3377.3079 LINE MINIMIZER BRACKET: DX 1.64898e-05 1.83219e-06 DU -0.0123184 0.00124753 DUDX -239.757 -2.11666 24.2936 LINE MINIMIZER REDUCING GRADIENT FROM 17874.3 TO 17.8743 PRESSURE: 1536 -3781.35 -63.7905 -47.2442 -63.7905 -3838.79 4.48013 -47.2442 4.48013 -2549.21 GPRESSURE: 1536 -3760.57 -64.5291 -42.562 -66.9312 -3813.23 4.08747 -44.3579 8.75947 -2535.17 ENERGY: 1536 2554.9863 3629.1146 5691.8216 6.2605 -90652.6329 2529.6817 0.0000 0.0000 0.0000 -76240.7683 0.0000 -76240.7683 -76240.7683 0.0000 -3389.7830 -3369.6573 369451.9076 -3389.7830 -3369.6573 PRESSURE: 1537 -3738.55 -63.6788 -51.5229 -63.6788 -3788.78 1.83725 -51.5229 1.83725 -2504.48 GPRESSURE: 1537 -3758.17 -66.1082 -48.5293 -68.6328 -3804.83 2.26201 -50.5084 6.73923 -2523.23 ENERGY: 1537 2547.4188 3631.3153 5691.5014 6.3327 -90653.4051 2533.7616 0.0000 0.0000 0.0000 -76243.0753 0.0000 -76243.0753 -76243.0753 0.0000 -3343.9380 -3362.0758 369451.9076 -3343.9380 -3362.0758 PRESSURE: 1538 -3663.84 -63.6672 -60.0315 -63.6672 -3699.96 -3.33751 -60.0315 -3.33751 -2424.77 GPRESSURE: 1538 -3753.86 -69.494 -60.2892 -72.2393 -3788.44 -1.56969 -62.572 2.43848 -2499.67 ENERGY: 1538 2542.5591 3638.8717 5690.9780 6.5736 -90655.3972 2543.4292 0.0000 0.0000 0.0000 -76232.9856 0.0000 -76232.9856 -76232.9856 0.0000 -3262.8587 -3347.3222 369451.9076 -3262.8587 -3347.3222 LINE MINIMIZER BRACKET: DX 0.000541748 0.0010835 DU -2.30708 10.0898 DUDX -8837.16 207.257 18395.3 PRESSURE: 1539 -3742.7 -63.6881 -51.0933 -63.6881 -3793.6 2.08927 -51.0933 2.08927 -2508.81 GPRESSURE: 1539 -3758.43 -65.9502 -47.9346 -68.4592 -3805.65 2.43548 -49.8942 6.93491 -2524.41 ENERGY: 1539 2548.0213 3631.0479 5691.5317 6.3240 -90653.3259 2533.3316 0.0000 0.0000 0.0000 -76243.0693 0.0000 -76243.0693 -76243.0693 0.0000 -3348.3678 -3362.8309 369451.9076 -3348.3678 -3362.8309 LINE MINIMIZER BRACKET: DX 5.41748e-05 0.0010835 DU -0.00599509 10.0898 DUDX -697.913 207.257 18395.3 PRESSURE: 1540 -3739.9 -63.6789 -51.3876 -63.6789 -3790.34 1.91807 -51.3876 1.91807 -2505.89 GPRESSURE: 1540 -3758.25 -66.0545 -48.3398 -68.5731 -3805.09 2.31753 -50.3134 6.80149 -2523.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540 2547.6114 3631.2270 5691.5112 6.3298 -90653.3763 2533.6209 0.0000 0.0000 0.0000 -76243.0759 0.0000 -76243.0759 -76243.0759 0.0000 -3345.3751 -3362.3182 369451.9076 -3345.3751 -3362.3182 LINE MINIMIZER BRACKET: DX 3.65161e-05 1.76588e-05 DU -0.00656729 0.000572207 DUDX -697.913 -87.7999 207.257 PRESSURE: 1541 -3739.42 -63.683 -51.4393 -63.683 -3789.77 1.88528 -51.4393 1.88528 -2505.38 GPRESSURE: 1541 -3758.23 -66.078 -48.4116 -68.5993 -3804.99 2.294 -50.387 6.77558 -2523.47 ENERGY: 1541 2547.5407 3631.2591 5691.5076 6.3309 -90653.3909 2533.6723 0.0000 0.0000 0.0000 -76243.0804 0.0000 -76243.0804 -76243.0804 0.0000 -3344.8541 -3362.2337 369451.9076 -3344.8541 -3362.2337 LINE MINIMIZER BRACKET: DX 6.44922e-06 1.12095e-05 DU -0.00453738 0.00510959 DUDX -87.7999 20.0298 207.257 PRESSURE: 1542 -3739.47 -63.6828 -51.4344 -63.6828 -3789.83 1.88837 -51.4344 1.88837 -2505.43 GPRESSURE: 1542 -3758.23 -66.0757 -48.4047 -68.5969 -3805 2.2962 -50.3799 6.77801 -2523.49 ENERGY: 1542 2547.5477 3631.2559 5691.5080 6.3307 -90653.3899 2533.6671 0.0000 0.0000 0.0000 -76243.0805 0.0000 -76243.0805 -76243.0805 0.0000 -3344.9067 -3362.2427 369451.9076 -3344.9067 -3362.2427 LINE MINIMIZER BRACKET: DX 5.8043e-06 6.44922e-07 DU -0.00457284 3.54642e-05 DUDX -87.7999 9.24996 20.0298 LINE MINIMIZER REDUCING GRADIENT FROM 16253.2 TO 16.2532 PRESSURE: 1543 -3711.2 -64.9897 -46.9376 -64.9897 -3761.7 1.38932 -46.9376 1.38932 -2480.64 GPRESSURE: 1543 -3748.38 -66.2455 -45.7404 -69.1232 -3793.91 1.80378 -48.6312 6.91348 -2511.41 ENERGY: 1543 2544.0151 3633.7099 5691.1794 6.3972 -90662.9216 2537.6407 0.0000 0.0000 0.0000 -76249.9792 0.0000 -76249.9792 -76249.9792 0.0000 -3317.8481 -3351.2329 369451.9076 -3317.8481 -3351.2329 PRESSURE: 1544 -3686.3 -66.3261 -42.4518 -66.3261 -3736.84 1.0264 -42.4518 1.0264 -2458.63 GPRESSURE: 1544 -3738.67 -66.4889 -43.0698 -69.7315 -3782.76 1.35796 -46.8503 7.05968 -2499.24 ENERGY: 1544 2543.7714 3637.1231 5690.8808 6.4751 -90672.4941 2542.0533 0.0000 0.0000 0.0000 -76252.1905 0.0000 -76252.1905 -76252.1905 0.0000 -3293.9257 -3340.2234 369451.9076 -3293.9257 -3340.2234 PRESSURE: 1545 -3646.6 -69.0921 -33.4954 -69.0921 -3697.32 0.403591 -33.4954 0.403591 -2423.57 GPRESSURE: 1545 -3719.72 -67.2217 -37.6659 -71.2037 -3760.66 0.318424 -43.1645 7.12076 -2475.24 ENERGY: 1545 2553.2012 3646.8295 5690.3729 6.6640 -90692.1339 2552.2550 0.0000 0.0000 0.0000 -76242.8113 0.0000 -76242.8113 -76242.8113 0.0000 -3255.8314 -3318.5404 369451.9076 -3255.8314 -3318.5404 LINE MINIMIZER BRACKET: DX 0.000563339 0.00112668 DU -2.21135 9.37928 DUDX -8116.71 56.3236 16569.4 PRESSURE: 1546 -3688.67 -66.196 -42.879 -66.196 -3739.18 1.04335 -42.879 1.04335 -2460.72 GPRESSURE: 1546 -3739.66 -66.4665 -43.3159 -69.6718 -3783.88 1.38597 -47.0062 7.03057 -2500.47 ENERGY: 1546 2543.6475 3636.7386 5690.9093 6.4668 -90671.5461 2541.5919 0.0000 0.0000 0.0000 -76252.1921 0.0000 -76252.1921 -76252.1921 0.0000 -3296.1887 -3341.3358 369451.9076 -3296.1887 -3341.3358 LINE MINIMIZER BRACKET: DX 0.000507005 5.63339e-05 DU -2.21292 0.00157277 DUDX -8116.71 -763.042 56.3236 PRESSURE: 1547 -3687.53 -66.2626 -42.6799 -66.2626 -3738.05 1.04311 -42.6799 1.04311 -2459.71 GPRESSURE: 1547 -3739.18 -66.4815 -43.2045 -69.704 -3783.34 1.38017 -46.937 7.05307 -2499.88 ENERGY: 1547 2543.7031 3636.9228 5690.8955 6.4708 -90672.0027 2541.8139 0.0000 0.0000 0.0000 -76252.1966 0.0000 -76252.1966 -76252.1966 0.0000 -3295.0925 -3340.7980 369451.9076 -3295.0925 -3340.7980 LINE MINIMIZER BRACKET: DX 2.71727e-05 2.91612e-05 DU -0.00449414 0.00606691 DUDX -763.042 -367.915 56.3236 PRESSURE: 1548 -3687.14 -66.283 -42.6067 -66.283 -3737.66 1.03759 -42.6067 1.03759 -2459.35 GPRESSURE: 1548 -3739.02 -66.4838 -43.1607 -69.7127 -3783.15 1.37285 -46.9092 7.05524 -2499.66 ENERGY: 1548 2543.7240 3636.9865 5690.8908 6.4721 -90672.1560 2541.8902 0.0000 0.0000 0.0000 -76252.1924 0.0000 -76252.1924 -76252.1924 0.0000 -3294.7152 -3340.6106 369451.9076 -3294.7152 -3340.6106 LINE MINIMIZER BRACKET: DX 2.71727e-05 9.31382e-06 DU -0.00449414 0.00416632 DUDX -763.042 -367.915 -232.337 PRESSURE: 1549 -3687.53 -66.2626 -42.6799 -66.2626 -3738.05 1.04311 -42.6799 1.04311 -2459.71 GPRESSURE: 1549 -3739.18 -66.4815 -43.2045 -69.704 -3783.34 1.38017 -46.937 7.05308 -2499.88 ENERGY: 1549 2543.7031 3636.9228 5690.8955 6.4708 -90672.0027 2541.8139 0.0000 0.0000 0.0000 -76252.1966 0.0000 -76252.1966 -76252.1966 0.0000 -3295.0925 -3340.7980 369451.9076 -3295.0925 -3340.7980 LINE MINIMIZER REDUCING GRADIENT FROM 13155.2 TO 13.1552 PRESSURE: 1550 -3706.64 -66.8504 -47.8461 -66.8504 -3755.84 1.73308 -47.8461 1.73308 -2466.74 GPRESSURE: 1550 -3736.58 -65.9404 -47.23 -68.0583 -3781.72 0.570667 -49.7513 5.81553 -2491.61 TIMING: 1550 CPU: 214.535, 0.136931/step Wall: 214.535, 0.136931/step, 0.0931895 hours remaining, 2583.652344 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: 1550 2550.2171 3639.2699 5690.5827 6.4513 -90690.1743 2544.9627 0.0000 0.0000 0.0000 -76258.6907 0.0000 -76258.6907 -76258.6907 0.0000 -3309.7377 -3336.6394 369451.9076 -3309.7377 -3336.6394 PRESSURE: 1551 -3728.27 -67.31 -52.994 -67.31 -3776.34 2.41018 -52.994 2.41018 -2476.22 GPRESSURE: 1551 -3733.99 -65.283 -51.2183 -66.2974 -3780.22 -0.341897 -52.5066 4.47065 -2483.56 ENERGY: 1551 2559.1448 3642.3600 5690.2922 6.4348 -90708.4920 2548.4507 0.0000 0.0000 0.0000 -76261.8094 0.0000 -76261.8094 -76261.8094 0.0000 -3326.9449 -3332.5894 369451.9076 -3326.9449 -3332.5894 PRESSURE: 1552 -3779.29 -68.3796 -63.4539 -68.3796 -3825.13 3.8793 -63.4539 3.8793 -2501.96 GPRESSURE: 1552 -3728.98 -64.1724 -59.3079 -62.9685 -3777.21 -2.28986 -58.0859 1.62213 -2467.51 ENERGY: 1552 2584.2870 3650.7680 5689.7780 6.4112 -90745.3571 2556.4834 0.0000 0.0000 0.0000 -76257.6293 0.0000 -76257.6293 -76257.6293 0.0000 -3368.7944 -3324.5654 369451.9076 -3368.7944 -3324.5654 LINE MINIMIZER BRACKET: DX 0.000624636 0.00124927 DU -3.11875 4.18016 DUDX -7693.71 -2207.66 8873.56 PRESSURE: 1553 -3737.57 -67.4935 -55.0792 -67.4935 -3785.26 2.68166 -55.0792 2.68166 -2480.53 GPRESSURE: 1553 -3732.95 -65.0299 -52.8385 -65.6015 -3779.67 -0.728847 -53.6288 3.91307 -2480.27 ENERGY: 1553 2563.3663 3643.7946 5690.1829 6.4291 -90715.7714 2549.9335 0.0000 0.0000 0.0000 -76262.0648 0.0000 -76262.0648 -76262.0648 0.0000 -3334.4503 -3330.9643 369451.9076 -3334.4503 -3330.9643 LINE MINIMIZER BRACKET: DX 0.000248299 0.00100097 DU -0.255403 4.43556 DUDX -2207.66 -17.8097 8873.56 PRESSURE: 1554 -3741.44 -67.5836 -55.918 -67.5836 -3788.96 2.79552 -55.918 2.79552 -2482.41 GPRESSURE: 1554 -3732.55 -64.9464 -53.4879 -65.3363 -3779.44 -0.884418 -54.0804 3.68695 -2478.99 ENERGY: 1554 2565.1767 3644.4062 5690.1399 6.4270 -90718.7236 2550.5470 0.0000 0.0000 0.0000 -76262.0269 0.0000 -76262.0269 -76262.0269 0.0000 -3337.6018 -3330.3248 369451.9076 -3337.6018 -3330.3248 LINE MINIMIZER BRACKET: DX 0.000248299 0.000100097 DU -0.255403 0.0378935 DUDX -2207.66 -17.8097 866.547 PRESSURE: 1555 -3737.94 -67.5065 -55.1603 -67.5065 -3785.62 2.69076 -55.1603 2.69076 -2480.7 GPRESSURE: 1555 -3732.9 -65.0257 -52.9008 -65.5787 -3779.64 -0.746569 -53.6712 3.88855 -2480.14 ENERGY: 1555 2563.5445 3643.8549 5690.1786 6.4289 -90716.0593 2549.9945 0.0000 0.0000 0.0000 -76262.0578 0.0000 -76262.0578 -76262.0578 0.0000 -3334.7551 -3330.8924 369451.9076 -3334.7551 -3330.8924 LINE MINIMIZER BRACKET: DX 0.000248299 1.00097e-05 DU -0.255403 0.00698497 DUDX -2207.66 -17.8097 70.5727 PRESSURE: 1556 -3737.6 -67.4979 -55.0844 -67.4979 -3785.29 2.6832 -55.0844 2.6832 -2480.55 GPRESSURE: 1556 -3732.95 -65.0329 -52.8414 -65.6021 -3779.66 -0.72982 -53.6301 3.91129 -2480.26 ENERGY: 1556 2563.3841 3643.8006 5690.1825 6.4291 -90715.8012 2549.9396 0.0000 0.0000 0.0000 -76262.0652 0.0000 -76262.0652 -76262.0652 0.0000 -3334.4818 -3330.9581 369451.9076 -3334.4818 -3330.9581 LINE MINIMIZER BRACKET: DX 1.00097e-06 9.00876e-06 DU -0.000368404 0.00735337 DUDX -17.8097 -8.99627 70.5727 LINE MINIMIZER REDUCING GRADIENT FROM 19224.9 TO 19.2249 PRESSURE: 1557 -3739.54 -66.1936 -50.6248 -66.1936 -3781.71 2.58625 -50.6248 2.58625 -2479.84 GPRESSURE: 1557 -3728.26 -64.7188 -49.2756 -63.1496 -3772.03 -0.259379 -47.4523 2.93124 -2474.69 ENERGY: 1557 2562.7909 3642.0629 5689.7766 6.3760 -90723.1985 2552.9431 0.0000 0.0000 0.0000 -76269.2490 0.0000 -76269.2490 -76269.2490 0.0000 -3333.6983 -3324.9929 369451.9076 -3333.6983 -3324.9929 PRESSURE: 1558 -3745.37 -64.9136 -46.2621 -64.9136 -3781.83 2.66151 -46.2621 2.66151 -2482.57 GPRESSURE: 1558 -3723.87 -64.4493 -45.7812 -60.7443 -3764.36 0.260125 -41.327 1.97438 -2469.28 ENERGY: 1558 2565.7753 3641.3371 5689.4060 6.3450 -90730.7416 2556.4709 0.0000 0.0000 0.0000 -76271.4073 0.0000 -76271.4073 -76271.4073 0.0000 -3336.5895 -3319.1718 369451.9076 -3336.5895 -3319.1718 PRESSURE: 1559 -3768.32 -62.6021 -37.4501 -62.6021 -3793.58 3.15586 -37.4501 3.15586 -2498.39 GPRESSURE: 1559 -3715.52 -64.2178 -38.6139 -56.2595 -3749.42 1.28646 -28.8182 -0.0313584 -2458.98 ENERGY: 1559 2582.5058 3642.9244 5688.7711 6.3471 -90746.3690 2565.1807 0.0000 0.0000 0.0000 -76260.6400 0.0000 -76260.6400 -76260.6400 0.0000 -3353.4309 -3307.9730 369451.9076 -3353.4309 -3307.9730 LINE MINIMIZER BRACKET: DX 0.000504732 0.00100946 DU -2.15826 10.7672 DUDX -9279.86 699.276 20840.4 PRESSURE: 1560 -3744.63 -65.0376 -46.6735 -65.0376 -3781.67 2.64193 -46.6735 2.64193 -2482.13 GPRESSURE: 1560 -3724.31 -64.4719 -46.1059 -60.9803 -3765.15 0.204 -41.9169 2.06545 -2469.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560 2565.3158 3641.3642 5689.4414 6.3472 -90729.9871 2556.0940 0.0000 0.0000 0.0000 -76271.4246 0.0000 -76271.4246 -76271.4246 0.0000 -3336.1422 -3319.7549 369451.9076 -3336.1422 -3319.7549 LINE MINIMIZER BRACKET: DX 0.000454259 5.04732e-05 DU -2.17558 0.0173235 DUDX -9279.86 -300.612 699.276 PRESSURE: 1561 -3744.8 -65.0135 -46.577 -65.0135 -3781.69 2.64919 -46.577 2.64919 -2482.23 GPRESSURE: 1561 -3724.21 -64.4712 -46.0298 -60.93 -3764.95 0.220231 -41.7783 2.04687 -2469.68 ENERGY: 1561 2565.4199 3641.3569 5689.4331 6.3466 -90730.1578 2556.1815 0.0000 0.0000 0.0000 -76271.4198 0.0000 -76271.4198 -76271.4198 0.0000 -3336.2377 -3319.6134 369451.9076 -3336.2377 -3319.6134 LINE MINIMIZER BRACKET: DX 0.000454259 1.17832e-05 DU -2.17558 0.00485359 DUDX -9279.86 -300.612 -67.1542 PRESSURE: 1562 -3744.63 -65.0376 -46.6735 -65.0376 -3781.67 2.64193 -46.6735 2.64193 -2482.13 GPRESSURE: 1562 -3724.31 -64.4719 -46.1059 -60.9803 -3765.15 0.203998 -41.9169 2.06545 -2469.8 ENERGY: 1562 2565.3158 3641.3642 5689.4414 6.3472 -90729.9871 2556.0940 0.0000 0.0000 0.0000 -76271.4246 0.0000 -76271.4246 -76271.4246 0.0000 -3336.1422 -3319.7549 369451.9076 -3336.1422 -3319.7549 LINE MINIMIZER REDUCING GRADIENT FROM 17368.1 TO 17.3681 PRESSURE: 1563 -3733.57 -64.3451 -50.1519 -64.3451 -3766.01 -2.51284 -50.1519 -2.51284 -2464.32 GPRESSURE: 1563 -3734.77 -65.0297 -53.5432 -60.2521 -3770.91 -2.82434 -47.2708 -2.54646 -2467.75 ENERGY: 1563 2555.0653 3635.4354 5689.0679 6.3239 -90723.5456 2559.1848 0.0000 0.0000 0.0000 -76278.4682 0.0000 -76278.4682 -76278.4682 0.0000 -3321.3009 -3324.4732 369451.9076 -3321.3009 -3324.4732 PRESSURE: 1564 -3725.92 -63.744 -53.6414 -63.744 -3753.87 -7.67564 -53.6414 -7.67564 -2449.58 GPRESSURE: 1564 -3745.34 -65.6855 -60.9544 -59.6405 -3776.78 -5.98849 -52.5933 -7.31688 -2465.71 ENERGY: 1564 2548.0448 3630.4754 5688.7286 6.3188 -90717.2488 2562.7428 0.0000 0.0000 0.0000 -76280.9386 0.0000 -76280.9386 -76280.9386 0.0000 -3309.7888 -3329.2761 369451.9076 -3309.7888 -3329.2761 PRESSURE: 1565 -3720.45 -62.5866 -60.6467 -62.5866 -3739.53 -17.4898 -60.6467 -17.4898 -2429.25 GPRESSURE: 1565 -3766.43 -67.0828 -75.7063 -58.4927 -3788.25 -12.2344 -63.134 -16.8138 -2461.67 ENERGY: 1565 2543.6733 3623.4640 5688.1524 6.3628 -90704.8302 2571.3334 0.0000 0.0000 0.0000 -76271.8444 0.0000 -76271.8444 -76271.8444 0.0000 -3296.4108 -3338.7827 369451.9076 -3296.4108 -3338.7827 LINE MINIMIZER BRACKET: DX 0.000534301 0.0010686 DU -2.47037 9.09419 DUDX -8805.01 -232.306 17005.3 PRESSURE: 1566 -3724.79 -63.6496 -54.3293 -63.6496 -3751.8 -8.69311 -54.3293 -8.69311 -2446.96 GPRESSURE: 1566 -3747.46 -65.8453 -62.4214 -59.5468 -3777.9 -6.62377 -53.6415 -8.27692 -2465.27 ENERGY: 1566 2547.0276 3629.5996 5688.6648 6.3199 -90715.9735 2563.5120 0.0000 0.0000 0.0000 -76280.8497 0.0000 -76280.8497 -76280.8497 0.0000 -3307.8495 -3330.2109 369451.9076 -3307.8495 -3330.2109 LINE MINIMIZER BRACKET: DX 0.000534301 0.00010686 DU -2.47037 0.0888775 DUDX -8805.01 -232.306 1484.79 PRESSURE: 1567 -3725.8 -63.747 -53.7081 -63.747 -3753.63 -7.79205 -53.7081 -7.79205 -2449.29 GPRESSURE: 1567 -3745.58 -65.7159 -61.1062 -59.6432 -3776.89 -6.0632 -52.6995 -7.42589 -2465.67 ENERGY: 1567 2547.9274 3630.3779 5688.7215 6.3188 -90717.1109 2562.8258 0.0000 0.0000 0.0000 -76280.9394 0.0000 -76280.9394 -76280.9394 0.0000 -3309.5723 -3329.3796 369451.9076 -3309.5723 -3329.3796 LINE MINIMIZER BRACKET: DX 1.16652e-05 9.51949e-05 DU -0.000833352 0.0897109 DUDX -232.306 -44.8709 1484.79 PRESSURE: 1568 -3725.69 -63.7487 -53.7748 -63.7487 -3753.42 -7.88706 -53.7748 -7.88706 -2449.05 GPRESSURE: 1568 -3745.77 -65.7398 -61.2425 -59.6448 -3776.97 -6.12518 -52.7982 -7.51585 -2465.62 ENERGY: 1568 2547.8328 3630.2987 5688.7158 6.3189 -90716.9894 2562.8938 0.0000 0.0000 0.0000 -76280.9294 0.0000 -76280.9294 -76280.9294 0.0000 -3309.3873 -3329.4540 369451.9076 -3309.3873 -3329.4540 LINE MINIMIZER BRACKET: DX 1.16652e-05 9.51949e-06 DU -0.000833352 0.0100418 DUDX -232.306 -44.8709 108.092 PRESSURE: 1569 -3725.79 -63.7461 -53.7187 -63.7461 -3753.61 -7.80322 -53.7187 -7.80322 -2449.27 GPRESSURE: 1569 -3745.6 -65.7173 -61.1238 -59.6421 -3776.9 -6.07103 -52.7137 -7.43688 -2465.67 ENERGY: 1569 2547.9179 3630.3700 5688.7210 6.3189 -90717.1009 2562.8326 0.0000 0.0000 0.0000 -76280.9406 0.0000 -76280.9406 -76280.9406 0.0000 -3309.5560 -3329.3893 369451.9076 -3309.5560 -3329.3893 LINE MINIMIZER BRACKET: DX 9.51949e-07 8.56754e-06 DU -0.0012023 0.0112441 DUDX -44.8709 -29.6122 108.092 PRESSURE: 1570 -3725.78 -63.742 -53.7248 -63.742 -3753.59 -7.81337 -53.7248 -7.81337 -2449.25 GPRESSURE: 1570 -3745.62 -65.7152 -61.1362 -59.6379 -3776.91 -6.07809 -52.7227 -7.44652 -2465.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570 2547.9094 3630.3628 5688.7204 6.3189 -90717.0913 2562.8387 0.0000 0.0000 0.0000 -76280.9411 0.0000 -76280.9411 -76280.9411 0.0000 -3309.5407 -3329.3974 369451.9076 -3309.5407 -3329.3974 LINE MINIMIZER BRACKET: DX 8.56754e-07 7.71078e-06 DU -0.000487308 0.0117314 DUDX -29.6122 -15.7914 108.092 LINE MINIMIZER REDUCING GRADIENT FROM 13758.1 TO 13.7581 PRESSURE: 1571 -3734.61 -64.7661 -49.9993 -64.7661 -3767.45 -5.86174 -49.9993 -5.86174 -2455.62 GPRESSURE: 1571 -3745.16 -65.9094 -58.5812 -59.9029 -3779.32 -4.66297 -48.2587 -6.74393 -2465.67 ENERGY: 1571 2547.7501 3626.7406 5688.3469 6.3139 -90721.7931 2565.5057 0.0000 0.0000 0.0000 -76287.1360 0.0000 -76287.1360 -76287.1360 0.0000 -3319.2230 -3330.0475 369451.9076 -3319.2230 -3330.0475 PRESSURE: 1572 -3746.27 -65.8212 -46.284 -65.8212 -3784.02 -3.7932 -46.284 -3.7932 -2464.57 GPRESSURE: 1572 -3744.87 -66.1535 -55.9947 -60.2318 -3781.77 -3.21629 -43.7533 -6.02709 -2465.87 ENERGY: 1572 2550.1223 3623.8747 5687.9982 6.3118 -90726.6845 2568.5565 0.0000 0.0000 0.0000 -76289.8210 0.0000 -76289.8210 -76289.8210 0.0000 -3331.6216 -3330.8363 369451.9076 -3331.6216 -3330.8363 PRESSURE: 1573 -3778.01 -68.0333 -38.9286 -68.0333 -3825.4 0.701649 -38.9286 0.701649 -2489.99 GPRESSURE: 1573 -3744.71 -66.8262 -50.7993 -61.0921 -3786.84 -0.242884 -34.6837 -4.5561 -2466.59 ENERGY: 1573 2562.4781 3620.4145 5687.3753 6.3161 -90736.9871 2575.8631 0.0000 0.0000 0.0000 -76284.5400 0.0000 -76284.5400 -76284.5400 0.0000 -3364.4666 -3332.7123 369451.9076 -3364.4666 -3332.7123 LINE MINIMIZER BRACKET: DX 0.000588641 0.00117728 DU -2.68505 5.28102 DUDX -7678 -1576.02 10726.5 PRESSURE: 1574 -3749.81 -66.0759 -45.332 -66.0759 -3788.84 -3.22735 -45.332 -3.22735 -2467.37 GPRESSURE: 1574 -3744.87 -66.2066 -55.3303 -60.3054 -3782.48 -2.82802 -42.5895 -5.82941 -2465.99 ENERGY: 1574 2551.1541 3623.2535 5687.9116 6.3118 -90728.0361 2569.4141 0.0000 0.0000 0.0000 -76289.9911 0.0000 -76289.9911 -76289.9911 0.0000 -3335.3397 -3331.1133 369451.9076 -3335.3397 -3331.1133 LINE MINIMIZER BRACKET: DX 0.000153042 0.00102424 DU -0.170047 5.45107 DUDX -1576.02 14.4741 10726.5 PRESSURE: 1575 -3749.44 -66.0406 -45.4316 -66.0406 -3788.34 -3.28128 -45.4316 -3.28128 -2467.09 GPRESSURE: 1575 -3744.86 -66.1918 -55.401 -60.2885 -3782.39 -2.86427 -42.7112 -5.84679 -2465.99 ENERGY: 1575 2551.0432 3623.3134 5687.9202 6.3118 -90727.8968 2569.3271 0.0000 0.0000 0.0000 -76289.9812 0.0000 -76289.9812 -76289.9812 0.0000 -3334.9560 -3331.0808 369451.9076 -3334.9560 -3331.0808 LINE MINIMIZER BRACKET: DX 1.53042e-05 0.00102424 DU -0.00983631 5.45107 DUDX -144.654 14.4741 10726.5 PRESSURE: 1576 -3749.78 -66.0723 -45.3451 -66.0723 -3788.79 -3.23629 -45.3451 -3.23629 -2467.34 GPRESSURE: 1576 -3744.87 -66.2048 -55.3405 -60.3037 -3782.47 -2.83533 -42.6047 -5.83454 -2465.99 ENERGY: 1576 2551.1429 3623.2595 5687.9125 6.3118 -90728.0237 2569.4054 0.0000 0.0000 0.0000 -76289.9917 0.0000 -76289.9917 -76289.9917 0.0000 -3335.3029 -3331.1116 369451.9076 -3335.3029 -3331.1116 LINE MINIMIZER BRACKET: DX 1.37738e-05 1.53042e-06 DU -0.0104375 0.000601221 DUDX -144.654 -1.4377 14.4741 LINE MINIMIZER REDUCING GRADIENT FROM 17014.7 TO 17.0147 PRESSURE: 1577 -3789.83 -64.2748 -51.8463 -64.2748 -3823.56 -2.43431 -51.8463 -2.43431 -2489.5 GPRESSURE: 1577 -3754.59 -64.6721 -59.7894 -59.6948 -3784.6 -3.71833 -46.1112 -7.00167 -2464.21 ENERGY: 1577 2559.0457 3623.3906 5687.5702 6.3072 -90745.6871 2572.7591 0.0000 0.0000 0.0000 -76296.6144 0.0000 -76296.6144 -76296.6144 0.0000 -3367.6293 -3334.4658 369451.9076 -3367.6293 -3334.4658 PRESSURE: 1578 -3833.4 -62.6548 -58.4062 -62.6548 -3861.79 -1.43263 -58.4062 -1.43263 -2514.8 GPRESSURE: 1578 -3764.58 -63.3106 -64.1984 -59.2723 -3786.94 -4.50374 -49.5955 -8.09346 -2462.6 ENERGY: 1578 2570.0841 3624.4783 5687.2593 6.3098 -90763.6244 2576.6219 0.0000 0.0000 0.0000 -76298.8709 0.0000 -76298.8709 -76298.8709 0.0000 -3403.3282 -3338.0388 369451.9076 -3403.3282 -3338.0388 PRESSURE: 1579 -3930.3 -59.436 -71.5661 -59.436 -3947.42 0.904291 -71.5661 0.904291 -2574.45 GPRESSURE: 1579 -3784.64 -60.6226 -72.8162 -58.4992 -3790.99 -6.02396 -56.3455 -10.2889 -2459.55 ENERGY: 1579 2601.6524 3629.5246 5686.7317 6.3375 -90799.6355 2585.9603 0.0000 0.0000 0.0000 -76289.4290 0.0000 -76289.4290 -76289.4290 0.0000 -3484.0552 -3345.0618 369451.9076 -3484.0552 -3345.0618 LINE MINIMIZER BRACKET: DX 0.00052266 0.00104532 DU -2.25655 9.44198 DUDX -8431.83 218.177 17786.1 PRESSURE: 1580 -3828.93 -62.7984 -57.7365 -62.7984 -3857.85 -1.54101 -57.7365 -1.54101 -2512.18 GPRESSURE: 1580 -3763.61 -63.4297 -63.7474 -59.2956 -3786.73 -4.42857 -49.2375 -7.98694 -2462.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580 2568.8386 3624.3265 5687.2889 6.3092 -90761.8599 2576.2122 0.0000 0.0000 0.0000 -76298.8844 0.0000 -76298.8844 -76298.8844 0.0000 -3399.6505 -3337.7149 369451.9076 -3399.6505 -3337.7149 LINE MINIMIZER BRACKET: DX 0.000470394 5.2266e-05 DU -2.27004 0.0134858 DUDX -8431.83 -650.452 218.177 PRESSURE: 1581 -3830.51 -62.743 -57.9817 -62.743 -3859.26 -1.49529 -57.9817 -1.49529 -2513.13 GPRESSURE: 1581 -3763.95 -63.383 -63.9143 -59.2833 -3786.81 -4.44659 -49.3713 -8.01836 -2462.74 ENERGY: 1581 2569.2809 3624.3797 5687.2783 6.3095 -90762.4932 2576.3583 0.0000 0.0000 0.0000 -76298.8866 0.0000 -76298.8866 -76298.8866 0.0000 -3400.9653 -3337.8322 369451.9076 -3400.9653 -3337.8322 LINE MINIMIZER BRACKET: DX 1.87108e-05 3.35552e-05 DU -0.00216663 0.0156524 DUDX -650.452 -339.468 218.177 PRESSURE: 1582 -3831.11 -62.7244 -58.0761 -62.7244 -3859.79 -1.47832 -58.0761 -1.47832 -2513.48 GPRESSURE: 1582 -3764.07 -63.368 -63.9788 -59.2813 -3786.83 -4.45576 -49.4231 -8.02995 -2462.71 ENERGY: 1582 2569.4490 3624.4002 5687.2743 6.3095 -90762.7283 2576.4136 0.0000 0.0000 0.0000 -76298.8818 0.0000 -76298.8818 -76298.8818 0.0000 -3401.4586 -3337.8722 369451.9076 -3401.4586 -3337.8722 LINE MINIMIZER BRACKET: DX 1.87108e-05 7.06689e-06 DU -0.00216663 0.00481567 DUDX -650.452 -339.468 -222.111 PRESSURE: 1583 -3830.51 -62.743 -57.9817 -62.743 -3859.26 -1.49529 -57.9817 -1.49529 -2513.13 GPRESSURE: 1583 -3763.95 -63.383 -63.9143 -59.2833 -3786.81 -4.44659 -49.3713 -8.01836 -2462.74 ENERGY: 1583 2569.2809 3624.3797 5687.2783 6.3095 -90762.4932 2576.3583 0.0000 0.0000 0.0000 -76298.8866 0.0000 -76298.8866 -76298.8866 0.0000 -3400.9653 -3337.8322 369451.9076 -3400.9653 -3337.8322 LINE MINIMIZER REDUCING GRADIENT FROM 14854.3 TO 14.8543 PRESSURE: 1584 -3817.17 -63.1916 -52.9787 -63.1916 -3847.53 -2.25725 -52.9787 -2.25725 -2504.41 GPRESSURE: 1584 -3753.55 -64.4552 -58.545 -62.5595 -3777.07 -3.84272 -44.7139 -7.95116 -2455.13 ENERGY: 1584 2568.6174 3623.9814 5686.9392 6.3256 -90769.9523 2578.9189 0.0000 0.0000 0.0000 -76305.1699 0.0000 -76305.1699 -76305.1699 0.0000 -3389.7028 -3328.5827 369451.9076 -3389.7028 -3328.5827 PRESSURE: 1585 -3806.69 -63.6889 -47.968 -63.6889 -3838.76 -2.83147 -47.968 -2.83147 -2498.49 GPRESSURE: 1585 -3743.23 -65.5632 -53.0851 -65.8803 -3767.35 -3.15158 -39.9828 -7.82674 -2447.66 ENERGY: 1585 2570.6986 3624.4493 5686.6286 6.3564 -90777.5794 2581.9323 0.0000 0.0000 0.0000 -76307.5142 0.0000 -76307.5142 -76307.5142 0.0000 -3381.3138 -3319.4151 369451.9076 -3381.3138 -3319.4151 PRESSURE: 1586 -3794.57 -64.9967 -38.0455 -64.9967 -3829.61 -3.77233 -38.0455 -3.77233 -2494.42 GPRESSURE: 1586 -3723.02 -68.0495 -42.0613 -72.8124 -3747.51 -1.88945 -30.4097 -7.73888 -2432.54 ENERGY: 1586 2583.1070 3627.9886 5686.0930 6.4615 -90793.1152 2589.3884 0.0000 0.0000 0.0000 -76300.0766 0.0000 -76300.0766 -76300.0766 0.0000 -3372.8653 -3301.0236 369451.9076 -3372.8653 -3301.0236 LINE MINIMIZER BRACKET: DX 0.000561563 0.00112313 DU -2.34436 7.43758 DUDX -7757.58 -633.78 13749.8 PRESSURE: 1587 -3805 -63.799 -46.9668 -63.799 -3837.31 -2.95066 -46.9668 -2.95066 -2497.6 GPRESSURE: 1587 -3741.24 -65.795 -51.9858 -66.5544 -3765.36 -3.0296 -39.0273 -7.81747 -2446.14 ENERGY: 1587 2571.4443 3624.6469 5686.5699 6.3643 -90779.1174 2582.5907 0.0000 0.0000 0.0000 -76307.5013 0.0000 -76307.5013 -76307.5013 0.0000 -3379.9717 -3317.5813 369451.9076 -3379.9717 -3317.5813 LINE MINIMIZER BRACKET: DX 0.000561563 0.000112313 DU -2.34436 0.0129542 DUDX -7757.58 -633.78 795.643 PRESSURE: 1588 -3805.95 -63.7361 -47.5476 -63.7361 -3838.13 -2.86939 -47.5476 -2.86939 -2498.1 GPRESSURE: 1588 -3742.38 -65.6629 -52.6241 -66.1651 -3766.51 -3.08684 -39.5814 -7.81046 -2447.01 ENERGY: 1588 2571.0006 3624.5286 5686.6036 6.3597 -90778.2257 2582.2085 0.0000 0.0000 0.0000 -76307.5246 0.0000 -76307.5246 -76307.5246 0.0000 -3380.7285 -3318.6351 369451.9076 -3380.7285 -3318.6351 LINE MINIMIZER BRACKET: DX 4.751e-05 6.48025e-05 DU -0.0103897 0.0233439 DUDX -633.78 -29.1525 795.643 PRESSURE: 1589 -3805.85 -63.744 -47.4864 -63.744 -3838.04 -2.88888 -47.4864 -2.88888 -2498.04 GPRESSURE: 1589 -3742.26 -65.6777 -52.5573 -66.2057 -3766.39 -3.09273 -39.5227 -7.82269 -2446.92 ENERGY: 1589 2571.0434 3624.5399 5686.6003 6.3601 -90778.3097 2582.2465 0.0000 0.0000 0.0000 -76307.5196 0.0000 -76307.5196 -76307.5196 0.0000 -3380.6459 -3318.5246 369451.9076 -3380.6459 -3318.5246 LINE MINIMIZER BRACKET: DX 4.751e-05 6.48025e-06 DU -0.0103897 0.00498849 DUDX -633.78 -29.1525 53.3192 PRESSURE: 1590 -3805.94 -63.7367 -47.5415 -63.7367 -3838.13 -2.8701 -47.5415 -2.8701 -2498.1 GPRESSURE: 1590 -3742.37 -65.6642 -52.6174 -66.169 -3766.5 -3.08615 -39.5754 -7.81042 -2447 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590 2571.0049 3624.5298 5686.6033 6.3597 -90778.2348 2582.2123 0.0000 0.0000 0.0000 -76307.5249 0.0000 -76307.5249 -76307.5249 0.0000 -3380.7210 -3318.6248 369451.9076 -3380.7210 -3318.6248 LINE MINIMIZER BRACKET: DX 6.48025e-07 5.83223e-06 DU -0.000260585 0.00524908 DUDX -29.1525 -20.9052 53.3192 PRESSURE: 1591 -3805.93 -63.7356 -47.5336 -63.7356 -3838.12 -2.87525 -47.5336 -2.87525 -2498.1 GPRESSURE: 1591 -3742.36 -65.6637 -52.6089 -66.1707 -3766.5 -3.0902 -39.5678 -7.81474 -2447 ENERGY: 1591 2571.0087 3624.5308 5686.6030 6.3598 -90778.2454 2582.2157 0.0000 0.0000 0.0000 -76307.5274 0.0000 -76307.5274 -76307.5274 0.0000 -3380.7167 -3318.6181 369451.9076 -3380.7167 -3318.6181 LINE MINIMIZER BRACKET: DX 5.83223e-07 5.24901e-06 DU -0.00254438 0.00779346 DUDX -20.9052 -13.4683 53.3192 LINE MINIMIZER REDUCING GRADIENT FROM 15463.7 TO 15.4637 PRESSURE: 1592 -3765.54 -62.5963 -51.3324 -62.5963 -3799.71 -6.16557 -51.3324 -6.16557 -2458.8 GPRESSURE: 1592 -3735.38 -62.7476 -57.744 -67.1103 -3762.21 -4.78853 -46.027 -10.7555 -2435.45 ENERGY: 1592 2561.7350 3624.4251 5686.2615 6.4121 -90777.1005 2584.6425 0.0000 0.0000 0.0000 -76313.6243 0.0000 -76313.6243 -76313.6243 0.0000 -3341.3491 -3311.0153 369451.9076 -3341.3491 -3311.0153 PRESSURE: 1593 -3728.22 -61.4731 -55.2134 -61.4731 -3764.4 -9.27643 -55.2134 -9.27643 -2422.53 GPRESSURE: 1593 -3728.53 -59.8703 -62.8964 -68.0944 -3757.95 -6.38167 -52.515 -13.6011 -2424.12 ENERGY: 1593 2555.5204 3625.1722 5685.9494 6.4771 -90776.1336 2587.5505 0.0000 0.0000 0.0000 -76315.4640 0.0000 -76315.4640 -76315.4640 0.0000 -3305.0498 -3303.5350 369451.9076 -3305.0498 -3303.5350 PRESSURE: 1594 -3662.83 -59.2769 -62.9556 -59.2769 -3702.87 -15.242 -62.9556 -15.242 -2358.68 GPRESSURE: 1594 -3715.21 -54.2437 -72.9893 -70.226 -3749.27 -9.51856 -65.2844 -19.2715 -2401.7 ENERGY: 1594 2552.2520 3629.2283 5685.4136 6.6450 -90774.6072 2594.8878 0.0000 0.0000 0.0000 -76306.1805 0.0000 -76306.1805 -76306.1805 0.0000 -3241.4601 -3288.7252 369451.9076 -3241.4601 -3288.7252 LINE MINIMIZER BRACKET: DX 0.000538992 0.00107798 DU -1.83963 9.28344 DUDX -7460.55 559.741 16711.4 PRESSURE: 1595 -3731.79 -61.5931 -54.8494 -61.5931 -3767.82 -8.98882 -54.8494 -8.98882 -2426.01 GPRESSURE: 1595 -3729.19 -60.1639 -62.4079 -68.002 -3758.4 -6.24115 -51.8931 -13.3358 -2425.24 ENERGY: 1595 2556.0044 3625.0591 5685.9793 6.4700 -90776.2213 2587.2376 0.0000 0.0000 0.0000 -76315.4709 0.0000 -76315.4709 -76315.4709 0.0000 -3308.5411 -3304.2772 369451.9076 -3308.5411 -3304.2772 LINE MINIMIZER BRACKET: DX 0.000485092 5.38992e-05 DU -1.84658 0.00694371 DUDX -7460.55 -243.38 559.741 PRESSURE: 1596 -3730.61 -61.5428 -54.9847 -61.5428 -3766.72 -9.07441 -54.9847 -9.07441 -2424.88 GPRESSURE: 1596 -3728.97 -60.057 -62.5838 -68.0206 -3758.27 -6.2779 -52.1124 -13.4154 -2424.89 ENERGY: 1596 2555.8428 3625.0952 5685.9695 6.4723 -90776.2022 2587.3393 0.0000 0.0000 0.0000 -76315.4831 0.0000 -76315.4831 -76315.4831 0.0000 -3307.4065 -3304.0445 369451.9076 -3307.4065 -3304.0445 LINE MINIMIZER BRACKET: DX 1.76218e-05 3.62773e-05 DU -0.0122025 0.0191462 DUDX -243.38 19.1169 559.741 PRESSURE: 1597 -3730.73 -61.5511 -54.9671 -61.5511 -3766.83 -9.07204 -54.9671 -9.07204 -2425 GPRESSURE: 1597 -3728.99 -60.0704 -62.5621 -68.0216 -3758.28 -6.27996 -52.0868 -13.4138 -2424.93 ENERGY: 1597 2555.8588 3625.0915 5685.9705 6.4721 -90776.2043 2587.3291 0.0000 0.0000 0.0000 -76315.4823 0.0000 -76315.4823 -76315.4823 0.0000 -3307.5200 -3304.0680 369451.9076 -3307.5200 -3304.0680 LINE MINIMIZER BRACKET: DX 1.76218e-06 3.62773e-05 DU -0.000795954 0.0191462 DUDX -7.18872 19.1169 559.741 LINE MINIMIZER REDUCING GRADIENT FROM 14341.5 TO 14.3415 PRESSURE: 1598 -3699.13 -63.2879 -54.0894 -63.2879 -3732.18 -8.04713 -54.0894 -8.04713 -2397.15 GPRESSURE: 1598 -3717.52 -59.405 -61.242 -70.3506 -3746.6 -5.46702 -51.3451 -13.9491 -2413.18 ENERGY: 1598 2551.2462 3625.9629 5685.6434 6.5048 -90780.9560 2589.8079 0.0000 0.0000 0.0000 -76321.7908 0.0000 -76321.7908 -76321.7908 0.0000 -3276.1536 -3292.4348 369451.9076 -3276.1536 -3292.4348 PRESSURE: 1599 -3670.24 -65.1064 -53.3296 -65.1064 -3700.19 -6.88778 -53.3296 -6.88778 -2372.03 GPRESSURE: 1599 -3705.95 -58.8342 -59.9665 -72.7662 -3734.64 -4.58512 -50.6561 -14.4074 -2401.52 ENERGY: 1599 2548.8723 3627.5701 5685.3433 6.5431 -90785.7724 2592.7248 0.0000 0.0000 0.0000 -76324.7188 0.0000 -76324.7188 -76324.7188 0.0000 -3247.4841 -3280.6999 369451.9076 -3247.4841 -3280.6999 PRESSURE: 1600 -3621.32 -68.9456 -51.7461 -68.9456 -3644.78 -4.15535 -51.7461 -4.15535 -2329.27 GPRESSURE: 1600 -3683.17 -57.9097 -57.1502 -77.8446 -3710.51 -2.58913 -49.0471 -15.0943 -2377.75 TIMING: 1600 CPU: 221.54, 0.140101/step Wall: 221.54, 0.140101/step, 0.0934003 hours remaining, 2583.710938 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 2550.8679 3632.9923 5684.8241 6.6364 -90795.8571 2599.9367 0.0000 0.0000 0.0000 -76320.5996 0.0000 -76320.5996 -76320.5996 0.0000 -3198.4540 -3257.1405 369451.9076 -3198.4540 -3257.1405 LINE MINIMIZER BRACKET: DX 0.000554974 0.00110995 DU -2.92794 4.1192 DUDX -8337.53 -2304.13 9909.16 PRESSURE: 1601 -3660 -65.8399 -53.003 -65.8399 -3688.79 -6.42631 -53.003 -6.42631 -2363.05 GPRESSURE: 1601 -3701.59 -58.6517 -59.4252 -73.7301 -3730.13 -4.24228 -50.3455 -14.5808 -2397 ENERGY: 1601 2548.5570 3628.3807 5685.2355 6.5592 -90787.6962 2593.9614 0.0000 0.0000 0.0000 -76325.0024 0.0000 -76325.0024 -76325.0024 0.0000 -3237.2786 -3276.2403 369451.9076 -3237.2786 -3276.2403 LINE MINIMIZER BRACKET: DX 0.00021258 0.000897367 DU -0.283619 4.40282 DUDX -2304.13 18.0785 9909.16 PRESSURE: 1602 -3661 -65.7637 -53.0356 -65.7637 -3689.93 -6.46564 -53.0356 -6.46564 -2363.94 GPRESSURE: 1602 -3702.03 -58.6673 -59.4798 -73.6303 -3730.6 -4.26869 -50.3779 -14.5562 -2397.46 ENERGY: 1602 2548.5737 3628.2948 5685.2461 6.5576 -90787.5111 2593.8347 0.0000 0.0000 0.0000 -76325.0042 0.0000 -76325.0042 -76325.0042 0.0000 -3238.2894 -3276.6945 369451.9076 -3238.2894 -3276.6945 LINE MINIMIZER BRACKET: DX 0.000191322 2.1258e-05 DU -0.285436 0.00181709 DUDX -2304.13 -214.458 18.0785 PRESSURE: 1603 -3660.64 -65.7895 -53.0232 -65.7895 -3689.52 -6.45845 -53.0232 -6.45845 -2363.62 GPRESSURE: 1603 -3701.87 -58.6605 -59.4603 -73.6647 -3730.43 -4.26605 -50.3655 -14.5719 -2397.3 ENERGY: 1603 2548.5673 3628.3254 5685.2423 6.5582 -90787.5764 2593.8799 0.0000 0.0000 0.0000 -76325.0033 0.0000 -76325.0033 -76325.0033 0.0000 -3237.9267 -3276.5312 369451.9076 -3237.9267 -3276.5312 LINE MINIMIZER BRACKET: DX 0.000191322 7.59989e-06 DU -0.285436 0.000921588 DUDX -2304.13 -214.458 -131.378 PRESSURE: 1604 -3661 -65.7637 -53.0356 -65.7637 -3689.93 -6.46564 -53.0356 -6.46564 -2363.94 GPRESSURE: 1604 -3702.03 -58.6673 -59.4798 -73.6303 -3730.6 -4.26869 -50.3779 -14.5562 -2397.46 ENERGY: 1604 2548.5737 3628.2948 5685.2461 6.5576 -90787.5111 2593.8347 0.0000 0.0000 0.0000 -76325.0042 0.0000 -76325.0042 -76325.0042 0.0000 -3238.2894 -3276.6945 369451.9076 -3238.2894 -3276.6945 LINE MINIMIZER REDUCING GRADIENT FROM 13799.6 TO 13.7996 PRESSURE: 1605 -3678.53 -63.1834 -54.4306 -63.1834 -3703.61 -5.21837 -54.4306 -5.21837 -2373.03 GPRESSURE: 1605 -3704.8 -55.2263 -59.0512 -70.9257 -3732.16 -2.39891 -50.6557 -13.743 -2392.09 ENERGY: 1605 2553.9262 3631.9564 5684.9013 6.5547 -90805.0995 2596.8546 0.0000 0.0000 0.0000 -76330.9064 0.0000 -76330.9064 -76330.9064 0.0000 -3251.7244 -3276.3491 369451.9076 -3251.7244 -3276.3491 PRESSURE: 1606 -3698.81 -60.7544 -55.8382 -60.7544 -3719.93 -3.8985 -55.8382 -3.8985 -2384.78 GPRESSURE: 1606 -3707.68 -51.92 -58.5543 -68.3701 -3733.57 -0.505255 -50.8833 -12.9051 -2386.84 ENERGY: 1606 2561.9175 3636.4328 5684.5835 6.5598 -90822.7675 2600.2942 0.0000 0.0000 0.0000 -76332.9798 0.0000 -76332.9798 -76332.9798 0.0000 -3267.8380 -3276.0320 369451.9076 -3267.8380 -3276.0320 PRESSURE: 1607 -3747.3 -55.9164 -58.8624 -55.9164 -3760.64 -1.30798 -58.8624 -1.30798 -2415.66 GPRESSURE: 1607 -3713.43 -45.3118 -57.5291 -63.2557 -3736.15 3.1019 -51.3353 -11.4062 -2376.15 ENERGY: 1607 2585.8692 3647.8294 5684.0290 6.5946 -90858.1548 2608.4816 0.0000 0.0000 0.0000 -76325.3511 0.0000 -76325.3511 -76325.3511 0.0000 -3307.8685 -3275.2413 369451.9076 -3307.8685 -3275.2413 LINE MINIMIZER BRACKET: DX 0.00056353 0.00112706 DU -2.07339 7.62873 DUDX -7040.26 -245.298 13499.1 PRESSURE: 1608 -3703.13 -60.2581 -56.1256 -60.2581 -3723.52 -3.64411 -56.1256 -3.64411 -2387.41 GPRESSURE: 1608 -3708.2 -51.2486 -58.4527 -67.8472 -3733.85 -0.139161 -50.9229 -12.7521 -2385.77 ENERGY: 1608 2563.8333 3637.4258 5684.5231 6.5618 -90826.2828 2601.0335 0.0000 0.0000 0.0000 -76332.9052 0.0000 -76332.9052 -76332.9052 0.0000 -3271.3523 -3275.9419 369451.9076 -3271.3523 -3275.9419 LINE MINIMIZER BRACKET: DX 0.00056353 0.000112706 DU -2.07339 0.0745859 DUDX -7040.26 -245.298 1119.29 PRESSURE: 1609 -3699.39 -60.6887 -55.8711 -60.6887 -3720.4 -3.86039 -55.8711 -3.86039 -2385.13 GPRESSURE: 1609 -3707.75 -51.8302 -58.5339 -68.3008 -3733.6 -0.450731 -50.8834 -12.8801 -2386.7 ENERGY: 1609 2562.1703 3636.5652 5684.5752 6.5601 -90823.2416 2600.3931 0.0000 0.0000 0.0000 -76332.9777 0.0000 -76332.9777 -76332.9777 0.0000 -3268.3059 -3276.0186 369451.9076 -3268.3059 -3276.0186 LINE MINIMIZER BRACKET: DX 0.00056353 1.52394e-05 DU -2.07339 0.00207229 DUDX -7040.26 -245.298 -61.0184 PRESSURE: 1610 -3698.81 -60.7544 -55.8382 -60.7544 -3719.93 -3.8985 -55.8382 -3.8985 -2384.78 GPRESSURE: 1610 -3707.68 -51.92 -58.5543 -68.3701 -3733.57 -0.505258 -50.8833 -12.9051 -2386.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610 2561.9175 3636.4328 5684.5835 6.5598 -90822.7675 2600.2942 0.0000 0.0000 0.0000 -76332.9798 0.0000 -76332.9798 -76332.9798 0.0000 -3267.8380 -3276.0320 369451.9076 -3267.8380 -3276.0320 LINE MINIMIZER REDUCING GRADIENT FROM 15390.1 TO 15.3901 PRESSURE: 1611 -3700.9 -64.0963 -57.1829 -64.0963 -3726.15 -4.87775 -57.1829 -4.87775 -2386.12 GPRESSURE: 1611 -3698.75 -54.8398 -58.5855 -70.806 -3728.82 -0.00254803 -52.712 -12.822 -2378.02 ENERGY: 1611 2563.2270 3638.1750 5684.2442 6.5313 -90833.9467 2602.9977 0.0000 0.0000 0.0000 -76338.7716 0.0000 -76338.7716 -76338.7716 0.0000 -3271.0596 -3268.5337 369451.9076 -3271.0596 -3268.5337 PRESSURE: 1612 -3706.18 -67.4645 -58.6859 -67.4645 -3735.46 -5.8488 -58.6859 -5.8488 -2390.55 GPRESSURE: 1612 -3690.02 -57.7918 -58.673 -73.2932 -3724.09 0.480522 -54.629 -12.7564 -2369.49 ENERGY: 1612 2567.6774 3640.8793 5683.9372 6.5175 -90845.2764 2606.1443 0.0000 0.0000 0.0000 -76340.1206 0.0000 -76340.1206 -76340.1206 0.0000 -3277.3947 -3261.2031 369451.9076 -3277.3947 -3261.2031 PRESSURE: 1613 -3726.33 -74.2549 -61.827 -74.2549 -3763.2 -7.76507 -61.827 -7.76507 -2408.12 GPRESSURE: 1613 -3673.17 -63.8126 -58.691 -78.3533 -3714.6 1.43796 -58.3326 -12.6482 -2352.76 ENERGY: 1613 2586.0275 3649.1818 5683.4199 6.5350 -90868.2430 2613.8157 0.0000 0.0000 0.0000 -76329.2631 0.0000 -76329.2631 -76329.2631 0.0000 -3299.2142 -3246.8458 369451.9076 -3299.2142 -3246.8458 LINE MINIMIZER BRACKET: DX 0.000529242 0.00105848 DU -1.34899 10.8576 DUDX -6906 1605.58 18767.6 PRESSURE: 1614 -3704.9 -66.802 -58.3819 -66.802 -3733.43 -5.65843 -58.3819 -5.65843 -2389.46 GPRESSURE: 1614 -3691.68 -57.2057 -58.6489 -72.7998 -3725.02 0.390062 -54.252 -12.7661 -2371.13 ENERGY: 1614 2566.5724 3640.2817 5683.9940 6.5190 -90843.0776 2605.5012 0.0000 0.0000 0.0000 -76340.2093 0.0000 -76340.2093 -76340.2093 0.0000 -3275.9306 -3262.6077 369451.9076 -3275.9306 -3262.6077 LINE MINIMIZER BRACKET: DX 0.000426975 0.000102268 DU -1.43763 0.088634 DUDX -6906 -41.7334 1605.58 PRESSURE: 1615 -3705.01 -66.8715 -58.402 -66.8715 -3733.62 -5.67826 -58.402 -5.67826 -2389.55 GPRESSURE: 1615 -3691.5 -57.2677 -58.6417 -72.8523 -3724.92 0.398674 -54.2793 -12.7655 -2370.94 ENERGY: 1615 2566.6776 3640.3398 5683.9883 6.5188 -90843.2859 2605.5648 0.0000 0.0000 0.0000 -76340.1966 0.0000 -76340.1966 -76340.1966 0.0000 -3276.0600 -3262.4552 369451.9076 -3276.0600 -3262.4552 LINE MINIMIZER BRACKET: DX 0.000426975 1.02268e-05 DU -1.43763 0.0126524 DUDX -6906 -41.7334 122.855 PRESSURE: 1616 -3704.91 -66.8096 -58.3841 -66.8096 -3733.45 -5.65957 -58.3841 -5.65957 -2389.47 GPRESSURE: 1616 -3691.66 -57.2123 -58.6486 -72.8056 -3725.01 0.391573 -54.255 -12.7652 -2371.11 ENERGY: 1616 2566.5829 3640.2875 5683.9934 6.5190 -90843.1011 2605.5076 0.0000 0.0000 0.0000 -76340.2108 0.0000 -76340.2108 -76340.2108 0.0000 -3275.9463 -3262.5952 369451.9076 -3275.9463 -3262.5952 LINE MINIMIZER BRACKET: DX 1.02268e-06 9.20409e-06 DU -0.00150455 0.0141569 DUDX -41.7334 -25.2602 122.855 PRESSURE: 1617 -3704.92 -66.8142 -58.3807 -66.8142 -3733.47 -5.66434 -58.3807 -5.66434 -2389.48 GPRESSURE: 1617 -3691.65 -57.2162 -58.6427 -72.8087 -3725 0.38961 -54.2521 -12.7682 -2371.09 ENERGY: 1617 2566.5923 3640.2927 5683.9929 6.5190 -90843.1171 2605.5133 0.0000 0.0000 0.0000 -76340.2069 0.0000 -76340.2069 -76340.2069 0.0000 -3275.9550 -3262.5787 369451.9076 -3275.9550 -3262.5787 LINE MINIMIZER BRACKET: DX 1.02268e-06 9.20409e-07 DU -0.00150455 0.00383661 DUDX -41.7334 -25.2602 -10.4459 PRESSURE: 1618 -3704.91 -66.8096 -58.3841 -66.8096 -3733.45 -5.65957 -58.3841 -5.65957 -2389.47 GPRESSURE: 1618 -3691.66 -57.2123 -58.6486 -72.8056 -3725.01 0.391569 -54.255 -12.7652 -2371.11 ENERGY: 1618 2566.5829 3640.2875 5683.9934 6.5190 -90843.1011 2605.5076 0.0000 0.0000 0.0000 -76340.2108 0.0000 -76340.2108 -76340.2108 0.0000 -3275.9463 -3262.5952 369451.9076 -3275.9463 -3262.5952 LINE MINIMIZER REDUCING GRADIENT FROM 13552.5 TO 13.5525 PRESSURE: 1619 -3697.67 -65.3757 -57.3942 -65.3757 -3725.18 -7.9829 -57.3942 -7.9829 -2375.81 GPRESSURE: 1619 -3697.19 -55.9157 -56.6986 -70.4125 -3728.3 -1.22854 -54.9144 -14.3395 -2370.25 ENERGY: 1619 2558.6364 3638.0285 5683.6661 6.5083 -90840.7240 2607.7567 0.0000 0.0000 0.0000 -76346.1280 0.0000 -76346.1280 -76346.1280 0.0000 -3266.2187 -3265.2493 369451.9076 -3266.2187 -3265.2493 PRESSURE: 1620 -3693.19 -64.064 -56.3998 -64.064 -3719.74 -10.154 -56.3998 -10.154 -2364.72 GPRESSURE: 1620 -3702.77 -54.7276 -54.6906 -68.1268 -3731.61 -2.7379 -55.5269 -15.8161 -2369.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620 2552.7969 3636.4544 5683.3630 6.5068 -90838.4851 2610.3808 0.0000 0.0000 0.0000 -76348.9832 0.0000 -76348.9832 -76348.9832 0.0000 -3259.2144 -3267.9314 369451.9076 -3259.2144 -3267.9314 PRESSURE: 1621 -3692.09 -61.5559 -54.6952 -61.5559 -3716.96 -14.5422 -54.6952 -14.5422 -2350 GPRESSURE: 1621 -3713.58 -52.458 -50.7605 -63.6338 -3737.88 -5.93976 -56.8912 -18.9697 -2367.64 ENERGY: 1621 2547.4286 3635.3607 5682.8301 6.5313 -90834.1126 2616.7920 0.0000 0.0000 0.0000 -76345.1700 0.0000 -76345.1700 -76345.1700 0.0000 -3253.0181 -3273.0368 369451.9076 -3253.0181 -3273.0368 LINE MINIMIZER BRACKET: DX 0.000555305 0.00111061 DU -2.85516 3.81312 DUDX -7952.73 -2348.97 8914.29 PRESSURE: 1622 -3692.06 -63.5438 -56.0827 -63.5438 -3718.3 -11.0259 -56.0827 -11.0259 -2360.9 GPRESSURE: 1622 -3704.94 -54.2597 -53.9403 -67.2053 -3732.93 -3.35308 -55.8507 -16.42 -2369.05 ENERGY: 1622 2551.0255 3636.0106 5683.2469 6.5088 -90837.5600 2611.5560 0.0000 0.0000 0.0000 -76349.2123 0.0000 -76349.2123 -76349.2123 0.0000 -3257.0873 -3268.9716 369451.9076 -3257.0873 -3268.9716 LINE MINIMIZER BRACKET: DX 0.000225583 0.000885027 DU -0.229152 4.04228 DUDX -2348.97 -68.3453 8914.29 PRESSURE: 1623 -3691.78 -63.3387 -55.9492 -63.3387 -3717.86 -11.4031 -55.9492 -11.4031 -2359.59 GPRESSURE: 1623 -3705.83 -54.0741 -53.6347 -66.8438 -3733.43 -3.63312 -55.9682 -16.6933 -2368.97 ENERGY: 1623 2550.4253 3635.8673 5683.2024 6.5100 -90837.2338 2612.0345 0.0000 0.0000 0.0000 -76349.1943 0.0000 -76349.1943 -76349.1943 0.0000 -3256.4069 -3269.4127 369451.9076 -3256.4069 -3269.4127 LINE MINIMIZER BRACKET: DX 0.000225583 8.85027e-05 DU -0.229152 0.0180099 DUDX -2348.97 -68.3453 826.889 PRESSURE: 1624 -3692.02 -63.5142 -56.0674 -63.5142 -3718.26 -11.0667 -56.0674 -11.0667 -2360.74 GPRESSURE: 1624 -3705.06 -54.2323 -53.9032 -67.1561 -3733.01 -3.38134 -55.8665 -16.4474 -2369.04 ENERGY: 1624 2550.9471 3635.9916 5683.2413 6.5089 -90837.5267 2611.6156 0.0000 0.0000 0.0000 -76349.2222 0.0000 -76349.2222 -76349.2222 0.0000 -3257.0062 -3269.0355 369451.9076 -3257.0062 -3269.0355 LINE MINIMIZER BRACKET: DX 1.11255e-05 7.73772e-05 DU -0.00986763 0.0278775 DUDX -68.3453 44.1337 826.889 PRESSURE: 1625 -3692.02 -63.5213 -56.0651 -63.5213 -3718.26 -11.0669 -56.0651 -11.0669 -2360.75 GPRESSURE: 1625 -3705.04 -54.2393 -53.9031 -67.1652 -3732.99 -3.38277 -55.8612 -16.4491 -2369.04 ENERGY: 1625 2550.9549 3635.9935 5683.2418 6.5089 -90837.5254 2611.6096 0.0000 0.0000 0.0000 -76349.2166 0.0000 -76349.2166 -76349.2166 0.0000 -3257.0093 -3269.0242 369451.9076 -3257.0093 -3269.0242 LINE MINIMIZER BRACKET: DX 1.11255e-06 7.73772e-05 DU -0.00558903 0.0278775 DUDX 32.8425 44.1337 826.889 PRESSURE: 1626 -3692.02 -63.5142 -56.0674 -63.5142 -3718.26 -11.0667 -56.0674 -11.0667 -2360.74 GPRESSURE: 1626 -3705.06 -54.2323 -53.9032 -67.1561 -3733.01 -3.38134 -55.8665 -16.4474 -2369.04 ENERGY: 1626 2550.9471 3635.9916 5683.2413 6.5089 -90837.5267 2611.6156 0.0000 0.0000 0.0000 -76349.2222 0.0000 -76349.2222 -76349.2222 0.0000 -3257.0062 -3269.0355 369451.9076 -3257.0062 -3269.0355 LINE MINIMIZER REDUCING GRADIENT FROM 13731.1 TO 13.7311 PRESSURE: 1627 -3699.8 -66.3883 -57.0994 -66.3883 -3721.43 -9.29753 -57.0994 -9.29753 -2366.99 GPRESSURE: 1627 -3706.68 -57.5693 -52.9608 -68.7649 -3731.94 -2.12227 -57.1226 -14.8596 -2373.15 ENERGY: 1627 2550.2733 3633.8217 5682.9531 6.4918 -90842.7742 2614.3294 0.0000 0.0000 0.0000 -76354.9049 0.0000 -76354.9049 -76354.9049 0.0000 -3262.7392 -3270.5913 369451.9076 -3262.7392 -3270.5913 PRESSURE: 1628 -3710.52 -69.3491 -58.203 -69.3491 -3727.46 -7.47204 -58.203 -7.47204 -2375.84 GPRESSURE: 1628 -3708.49 -60.9708 -52.0212 -70.439 -3730.94 -0.840714 -58.3921 -13.2447 -2377.3 ENERGY: 1628 2551.9973 3632.3583 5682.6880 6.4770 -90848.1665 2617.4388 0.0000 0.0000 0.0000 -76357.2071 0.0000 -76357.2071 -76357.2071 0.0000 -3271.2732 -3272.2414 369451.9076 -3271.2732 -3272.2414 PRESSURE: 1629 -3740.33 -75.4661 -60.542 -75.4661 -3747.84 -3.79492 -60.542 -3.79492 -2401.3 GPRESSURE: 1629 -3712.15 -67.8903 -50.0991 -73.9029 -3728.89 1.65315 -60.9032 -10.0809 -2385.68 ENERGY: 1629 2562.6719 3631.5527 5682.2272 6.4543 -90859.1806 2624.8882 0.0000 0.0000 0.0000 -76351.3864 0.0000 -76351.3864 -76351.3864 0.0000 -3296.4929 -3275.5756 369451.9076 -3296.4929 -3275.5756 LINE MINIMIZER BRACKET: DX 0.000544421 0.00108884 DU -2.3022 5.8207 DUDX -7422.62 -1087.99 11708.9 PRESSURE: 1630 -3713.01 -69.9708 -58.4355 -69.9708 -3729.04 -7.12834 -58.4355 -7.12834 -2377.89 GPRESSURE: 1630 -3708.87 -61.6796 -51.842 -70.7986 -3730.78 -0.61062 -58.6514 -12.9452 -2378.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630 2552.6303 3632.1504 5682.6378 6.4744 -90849.2629 2618.1091 0.0000 0.0000 0.0000 -76357.2609 0.0000 -76357.2609 -76357.2609 0.0000 -3273.3159 -3272.5832 369451.9076 -3273.3159 -3272.5832 LINE MINIMIZER BRACKET: DX 0.000108884 0.000979958 DU -0.0538458 5.87455 DUDX -1087.99 183.028 11708.9 PRESSURE: 1631 -3712.66 -69.8805 -58.3988 -69.8805 -3728.83 -7.18299 -58.3988 -7.18299 -2377.6 GPRESSURE: 1631 -3708.81 -61.5771 -51.8614 -70.7433 -3730.81 -0.650116 -58.6116 -12.9936 -2377.98 ENERGY: 1631 2552.5392 3632.1768 5682.6445 6.4747 -90849.1120 2618.0176 0.0000 0.0000 0.0000 -76357.2591 0.0000 -76357.2591 -76357.2591 0.0000 -3273.0309 -3272.5342 369451.9076 -3273.0309 -3272.5342 LINE MINIMIZER BRACKET: DX 1.47065e-05 0.000979958 DU -0.00179984 5.87455 DUDX 11.2281 183.028 11708.9 PRESSURE: 1632 -3713.01 -69.9708 -58.4355 -69.9708 -3729.04 -7.12834 -58.4355 -7.12834 -2377.89 GPRESSURE: 1632 -3708.87 -61.6796 -51.842 -70.7986 -3730.78 -0.61062 -58.6514 -12.9452 -2378.1 ENERGY: 1632 2552.6303 3632.1504 5682.6378 6.4744 -90849.2629 2618.1091 0.0000 0.0000 0.0000 -76357.2609 0.0000 -76357.2609 -76357.2609 0.0000 -3273.3159 -3272.5832 369451.9076 -3273.3159 -3272.5832 LINE MINIMIZER REDUCING GRADIENT FROM 14982.8 TO 14.9828 PRESSURE: 1633 -3739.03 -65.9242 -56.1378 -65.9242 -3754.33 -8.40409 -56.1378 -8.40409 -2395.22 GPRESSURE: 1633 -3713.18 -59.1012 -47.9325 -66.105 -3735.4 -2.6896 -55.7387 -13.6072 -2378.98 ENERGY: 1633 2558.9930 3631.3093 5682.3909 6.4688 -90863.2231 2620.9869 0.0000 0.0000 0.0000 -76363.0741 0.0000 -76363.0741 -76363.0741 0.0000 -3296.1917 -3275.8528 369451.9076 -3296.1917 -3275.8528 PRESSURE: 1634 -3768.21 -61.8386 -54.0243 -61.8386 -3782.54 -9.818 -54.0243 -9.818 -2415.18 GPRESSURE: 1634 -3717.56 -56.4435 -44.1527 -61.3337 -3739.9 -4.93701 -52.9602 -14.4275 -2379.69 ENERGY: 1634 2568.0068 3631.1994 5682.1711 6.4732 -90877.1866 2624.3080 0.0000 0.0000 0.0000 -76365.0282 0.0000 -76365.0282 -76365.0282 0.0000 -3321.9768 -3279.0473 369451.9076 -3321.9768 -3279.0473 PRESSURE: 1635 -3836.27 -54.174 -49.8752 -54.174 -3848.24 -12.8973 -49.8752 -12.8973 -2463.73 GPRESSURE: 1635 -3726.68 -51.482 -36.5149 -52.1741 -3749.04 -9.77577 -47.3456 -16.3784 -2381.31 ENERGY: 1635 2594.0487 3633.1807 5681.8129 6.5110 -90905.6093 2632.3346 0.0000 0.0000 0.0000 -76357.7214 0.0000 -76357.7214 -76357.7214 0.0000 -3382.7438 -3285.6773 369451.9076 -3382.7438 -3285.6773 LINE MINIMIZER BRACKET: DX 0.000514731 0.00102946 DU -1.95411 7.30676 DUDX -7681.4 -331.759 14572.4 PRESSURE: 1636 -3774.43 -61.0524 -53.5986 -61.0524 -3788.54 -10.118 -53.5986 -10.118 -2419.52 GPRESSURE: 1636 -3718.44 -55.9373 -43.3846 -60.4058 -3740.79 -5.40741 -52.3974 -14.6132 -2379.84 ENERGY: 1636 2570.1287 3631.2653 5682.1304 6.4752 -90879.9916 2625.0265 0.0000 0.0000 0.0000 -76364.9654 0.0000 -76364.9654 -76364.9654 0.0000 -3327.4946 -3279.6897 369451.9076 -3327.4946 -3279.6897 LINE MINIMIZER BRACKET: DX 0.000514731 0.000102946 DU -1.95411 0.0627539 DUDX -7681.4 -331.759 1145.67 PRESSURE: 1637 -3769.29 -61.7048 -53.9592 -61.7048 -3783.59 -9.85966 -53.9592 -9.85966 -2415.94 GPRESSURE: 1637 -3717.7 -56.3583 -44.0268 -61.1751 -3740.06 -5.00899 -52.8718 -14.4488 -2379.73 ENERGY: 1637 2568.3730 3631.2089 5682.1639 6.4735 -90877.6809 2624.4332 0.0000 0.0000 0.0000 -76365.0284 0.0000 -76365.0284 -76365.0284 0.0000 -3322.9407 -3279.1609 369451.9076 -3322.9407 -3279.1609 LINE MINIMIZER BRACKET: DX 1.81408e-05 8.48053e-05 DU -0.000246286 0.0630002 DUDX -331.759 -71.6534 1145.67 LINE MINIMIZER REDUCING GRADIENT FROM 14529.4 TO 14.5294 PRESSURE: 1638 -3760.11 -61.2821 -53.1433 -61.2821 -3776.92 -11.0831 -53.1433 -11.0831 -2409.46 GPRESSURE: 1638 -3708.67 -57.6901 -43.5833 -60.852 -3731.86 -7.02885 -52.402 -14.4495 -2371.7 ENERGY: 1638 2569.0552 3629.4625 5681.9248 6.4871 -90884.2035 2626.4261 0.0000 0.0000 0.0000 -76370.8478 0.0000 -76370.8478 -76370.8478 0.0000 -3315.4958 -3270.7415 369451.9076 -3315.4958 -3270.7415 PRESSURE: 1639 -3753.83 -60.9985 -52.3913 -60.9985 -3773.09 -12.2709 -52.3913 -12.2709 -2405.67 GPRESSURE: 1639 -3699.58 -59.12 -43.1815 -60.6285 -3723.56 -9.06599 -51.9806 -14.4666 -2363.69 ENERGY: 1639 2572.2376 3628.4592 5681.7125 6.5156 -90890.7537 2628.8472 0.0000 0.0000 0.0000 -76372.9817 0.0000 -76372.9817 -76372.9817 0.0000 -3310.8619 -3262.2757 369451.9076 -3310.8619 -3262.2757 PRESSURE: 1640 -3750.36 -60.778 -50.9265 -60.778 -3774.17 -14.4419 -50.9265 -14.4419 -2406.28 GPRESSURE: 1640 -3681.55 -62.2244 -42.3354 -60.4096 -3706.93 -13.1333 -51.1227 -14.479 -2347.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640 2586.1202 3628.6917 5681.3680 6.6173 -90904.2072 2635.0237 0.0000 0.0000 0.0000 -76366.3864 0.0000 -76366.3864 -76366.3864 0.0000 -3310.2706 -3245.4288 369451.9076 -3310.2706 -3245.4288 LINE MINIMIZER BRACKET: DX 0.000523913 0.00104783 DU -2.13389 6.59525 DUDX -7629.38 -701.355 13287.1 PRESSURE: 1641 -3752.93 -60.951 -52.256 -60.951 -3772.68 -12.4965 -52.256 -12.4965 -2405.22 GPRESSURE: 1641 -3697.76 -59.4109 -43.1123 -60.5882 -3721.91 -9.47141 -51.9106 -14.4652 -2362.06 ENERGY: 1641 2573.1742 3628.3479 5681.6732 6.5230 -90892.0721 2629.3838 0.0000 0.0000 0.0000 -76372.9699 0.0000 -76372.9699 -76372.9699 0.0000 -3310.2771 -3260.5803 369451.9076 -3310.2771 -3260.5803 LINE MINIMIZER BRACKET: DX 0.000523913 0.000104783 DU -2.13389 0.0117683 DUDX -7629.38 -701.355 688.568 PRESSURE: 1642 -3753.44 -60.9802 -52.3259 -60.9802 -3772.91 -12.3726 -52.3259 -12.3726 -2405.49 GPRESSURE: 1642 -3698.81 -59.2479 -43.1451 -60.6121 -3722.86 -9.24325 -51.9436 -14.469 -2363.02 ENERGY: 1642 2572.6290 3628.4076 5681.6954 6.5187 -90891.3370 2629.0763 0.0000 0.0000 0.0000 -76373.0100 0.0000 -76373.0100 -76373.0100 0.0000 -3310.6121 -3261.5622 369451.9076 -3310.6121 -3261.5622 LINE MINIMIZER BRACKET: DX 4.51596e-05 5.96229e-05 DU -0.0283398 0.0401081 DUDX -701.355 -102.576 688.568 PRESSURE: 1643 -3753.39 -60.9718 -52.3188 -60.9718 -3772.87 -12.3862 -52.3188 -12.3862 -2405.46 GPRESSURE: 1643 -3698.7 -59.2581 -43.1416 -60.6043 -3722.75 -9.26703 -51.9403 -14.47 -2362.92 ENERGY: 1643 2572.6821 3628.4012 5681.6932 6.5191 -90891.4063 2629.1068 0.0000 0.0000 0.0000 -76373.0040 0.0000 -76373.0040 -76373.0040 0.0000 -3310.5726 -3261.4592 369451.9076 -3310.5726 -3261.4592 LINE MINIMIZER BRACKET: DX 4.51596e-05 5.96229e-06 DU -0.0283398 0.00605065 DUDX -701.355 -102.576 -23.445 PRESSURE: 1644 -3753.44 -60.9802 -52.3259 -60.9802 -3772.91 -12.3726 -52.3259 -12.3726 -2405.49 GPRESSURE: 1644 -3698.81 -59.2479 -43.1451 -60.6121 -3722.86 -9.24325 -51.9436 -14.469 -2363.02 ENERGY: 1644 2572.6290 3628.4076 5681.6954 6.5187 -90891.3370 2629.0763 0.0000 0.0000 0.0000 -76373.0100 0.0000 -76373.0100 -76373.0100 0.0000 -3310.6121 -3261.5622 369451.9076 -3310.6121 -3261.5622 LINE MINIMIZER REDUCING GRADIENT FROM 13429.8 TO 13.4298 PRESSURE: 1645 -3721.09 -60.2044 -49.0197 -60.2044 -3736.26 -10.6655 -49.0197 -10.6655 -2374.16 GPRESSURE: 1645 -3692.25 -61.0078 -42.3858 -60.2508 -3712.32 -8.74938 -49.8513 -12.9263 -2350.11 ENERGY: 1645 2565.2196 3625.4725 5681.5055 6.5568 -90888.3386 2631.0031 0.0000 0.0000 0.0000 -76378.5812 0.0000 -76378.5812 -76378.5812 0.0000 -3277.1673 -3251.5608 369451.9076 -3277.1673 -3251.5608 PRESSURE: 1646 -3691.61 -59.5183 -45.6833 -59.5183 -3702.33 -9.0319 -45.6833 -9.0319 -2345.29 GPRESSURE: 1646 -3685.84 -62.8057 -41.594 -59.9198 -3701.82 -8.35994 -47.7342 -11.4963 -2337.2 ENERGY: 1646 2559.9814 3623.2664 5681.3379 6.6009 -90885.4717 2633.3259 0.0000 0.0000 0.0000 -76380.9591 0.0000 -76380.9591 -76380.9591 0.0000 -3246.4090 -3241.6165 369451.9076 -3246.4090 -3241.6165 PRESSURE: 1647 -3640.94 -58.6767 -39.0074 -58.6767 -3642.52 -5.47455 -39.0074 -5.47455 -2295.18 GPRESSURE: 1647 -3673.04 -66.7714 -40.0053 -59.6358 -3680.81 -7.429 -43.5177 -8.46375 -2311.59 ENERGY: 1647 2556.0097 3621.0451 5681.0695 6.7072 -90880.0932 2639.2008 0.0000 0.0000 0.0000 -76376.0610 0.0000 -76376.0610 -76376.0610 0.0000 -3192.8779 -3221.8158 369451.9076 -3192.8779 -3221.8158 LINE MINIMIZER BRACKET: DX 0.000540329 0.00108066 DU -2.37792 4.89811 DUDX -7434.92 -1432.21 10641.6 PRESSURE: 1648 -3684.99 -59.4055 -44.9131 -59.4055 -3694.65 -8.61276 -44.9131 -8.61276 -2338.78 GPRESSURE: 1648 -3684.35 -63.2807 -41.4345 -59.8803 -3699.36 -8.24465 -47.2575 -11.1305 -2334.15 ENERGY: 1648 2559.0465 3622.8453 5681.3010 6.6124 -90884.8515 2633.9437 0.0000 0.0000 0.0000 -76381.1027 0.0000 -76381.1027 -76381.1027 0.0000 -3239.4736 -3239.2884 369451.9076 -3239.4736 -3239.2884 LINE MINIMIZER BRACKET: DX 0.00012974 0.000950919 DU -0.143559 5.04167 DUDX -1432.21 11.2248 10641.6 LINE MINIMIZER REDUCING GRADIENT FROM 13281.5 TO 13.2815 PRESSURE: 1649 -3667.78 -58.8472 -45.9653 -58.8472 -3675.35 -8.57575 -45.9653 -8.57575 -2320.17 GPRESSURE: 1649 -3676.29 -64.6279 -44.9937 -60.0617 -3691.44 -10.6867 -49.5027 -12.1317 -2320.91 ENERGY: 1649 2556.8179 3623.0227 5681.0792 6.6234 -90890.3941 2636.2345 0.0000 0.0000 0.0000 -76386.6165 0.0000 -76386.6165 -76386.6165 0.0000 -3221.1026 -3229.5477 369451.9076 -3221.1026 -3229.5477 PRESSURE: 1650 -3653.41 -58.34 -47.0257 -58.34 -3658.62 -8.53719 -47.0257 -8.53719 -2303.96 GPRESSURE: 1650 -3668.26 -65.9831 -48.572 -60.2656 -3683.4 -13.1352 -51.7659 -13.1407 -2307.64 TIMING: 1650 CPU: 228.407, 0.13734/step Wall: 228.407, 0.13734/step, 0.0896528 hours remaining, 2583.898438 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: 1650 2556.8300 3623.8926 5680.8817 6.6375 -90895.9806 2638.9089 0.0000 0.0000 0.0000 -76388.8299 0.0000 -76388.8299 -76388.8299 0.0000 -3205.3303 -3219.7641 369451.9076 -3205.3303 -3219.7641 PRESSURE: 1651 -3632.94 -57.4423 -49.2951 -57.4423 -3633.05 -8.59249 -49.2951 -8.59249 -2278.91 GPRESSURE: 1651 -3652.09 -68.7078 -55.921 -60.6976 -3667.19 -18.2138 -56.5012 -15.3686 -2281.14 ENERGY: 1651 2563.6114 3627.7059 5680.5598 6.6745 -90907.3640 2645.4518 0.0000 0.0000 0.0000 -76383.3605 0.0000 -76383.3605 -76383.3605 0.0000 -3181.6318 -3200.1363 369451.9076 -3181.6318 -3200.1363 LINE MINIMIZER BRACKET: DX 0.000535818 0.00107164 DU -2.21344 5.4694 DUDX -7196.93 -1087.37 11253.9 PRESSURE: 1652 -3650.89 -58.2241 -47.2393 -58.2241 -3655.57 -8.54809 -47.2393 -8.54809 -2301.04 GPRESSURE: 1652 -3666.67 -66.2371 -49.2912 -60.2872 -3681.76 -13.6437 -52.2213 -13.3641 -2305.02 ENERGY: 1652 2557.1019 3624.1496 5680.8451 6.6406 -90897.1162 2639.4908 0.0000 0.0000 0.0000 -76388.8881 0.0000 -76388.8881 -76388.8881 0.0000 -3202.5006 -3217.8167 369451.9076 -3202.5006 -3217.8167 LINE MINIMIZER BRACKET: DX 0.000107164 0.000964473 DU -0.0582437 5.52764 DUDX -1087.37 138.502 11253.9 PRESSURE: 1653 -3651.13 -58.2324 -47.2083 -58.2324 -3655.89 -8.54093 -47.2083 -8.54093 -2301.32 GPRESSURE: 1653 -3666.83 -66.2083 -49.2076 -60.2807 -3681.94 -13.5859 -52.1661 -13.3358 -2305.27 ENERGY: 1653 2557.0702 3624.1222 5680.8488 6.6403 -90896.9997 2639.4310 0.0000 0.0000 0.0000 -76388.8872 0.0000 -76388.8872 -76388.8872 0.0000 -3202.7821 -3218.0135 369451.9076 -3202.7821 -3218.0135 LINE MINIMIZER BRACKET: DX 1.08814e-05 0.000964473 DU -0.000907124 5.52764 DUDX 13.9617 138.502 11253.9 PRESSURE: 1654 -3650.89 -58.2241 -47.2393 -58.2241 -3655.57 -8.54809 -47.2393 -8.54809 -2301.04 GPRESSURE: 1654 -3666.67 -66.2371 -49.2912 -60.2872 -3681.76 -13.6437 -52.2214 -13.3641 -2305.02 ENERGY: 1654 2557.1019 3624.1496 5680.8451 6.6406 -90897.1162 2639.4908 0.0000 0.0000 0.0000 -76388.8882 0.0000 -76388.8882 -76388.8882 0.0000 -3202.5006 -3217.8167 369451.9076 -3202.5006 -3217.8167 LINE MINIMIZER REDUCING GRADIENT FROM 13472.5 TO 13.4725 PRESSURE: 1655 -3654.21 -55.9639 -44.1463 -55.9639 -3666.85 -8.23077 -44.1463 -8.23077 -2304.66 GPRESSURE: 1655 -3659.69 -63.8796 -47.4262 -58.2789 -3683 -14.8921 -50.0384 -12.3953 -2300.43 ENERGY: 1655 2561.4510 3627.0792 5680.5969 6.6274 -90912.0205 2642.1982 0.0000 0.0000 0.0000 -76394.0678 0.0000 -76394.0678 -76394.0678 0.0000 -3208.5751 -3214.3718 369451.9076 -3208.5751 -3214.3718 PRESSURE: 1656 -3660.49 -53.829 -41.0924 -53.829 -3680.94 -7.99966 -41.0924 -7.99966 -2310.93 GPRESSURE: 1656 -3652.79 -61.6204 -45.609 -56.3725 -3684.33 -16.213 -47.8967 -11.5089 -2296.04 ENERGY: 1656 2568.4294 3630.7481 5680.3750 6.6250 -90927.0491 2645.3053 0.0000 0.0000 0.0000 -76395.5664 0.0000 -76395.5664 -76395.5664 0.0000 -3217.4540 -3211.0542 369451.9076 -3217.4540 -3211.0542 PRESSURE: 1657 -3681.82 -49.7899 -35.171 -49.7899 -3717.55 -7.52348 -35.171 -7.52348 -2331.07 GPRESSURE: 1657 -3639.17 -57.2759 -42.2095 -52.7427 -3687.21 -18.8255 -43.8394 -9.72779 -2287.51 ENERGY: 1657 2590.3253 3640.3008 5680.0105 6.6522 -90957.3779 2652.7660 0.0000 0.0000 0.0000 -76387.3231 0.0000 -76387.3231 -76387.3231 0.0000 -3243.4825 -3204.6296 369451.9076 -3243.4825 -3204.6296 LINE MINIMIZER BRACKET: DX 0.000525147 0.00105029 DU -1.49865 8.24328 DUDX -6398.19 711.227 15085.2 PRESSURE: 1658 -3659.69 -54.0364 -41.3928 -54.0364 -3679.38 -8.03913 -41.3928 -8.03913 -2310.19 GPRESSURE: 1658 -3653.44 -61.8417 -45.7856 -56.5565 -3684.17 -16.0984 -48.105 -11.6128 -2296.48 ENERGY: 1658 2567.6129 3630.3479 5680.3960 6.6247 -90925.5225 2644.9763 0.0000 0.0000 0.0000 -76395.5646 0.0000 -76395.5646 -76395.5646 0.0000 -3216.4212 -3211.3621 369451.9076 -3216.4212 -3211.3621 LINE MINIMIZER BRACKET: DX 5.25147e-05 0.00105029 DU -0.00181986 8.24328 DUDX -1.89607 711.227 15085.2 LINE MINIMIZER REDUCING GRADIENT FROM 14529.4 TO 14.5294 PRESSURE: 1659 -3668.99 -54.8366 -43.4673 -54.8366 -3685.42 -8.52641 -43.4673 -8.52641 -2312.92 GPRESSURE: 1659 -3659.52 -60.4614 -47.9215 -56.5981 -3685.44 -16.6187 -50.6663 -10.8281 -2299.41 ENERGY: 1659 2568.3146 3632.3258 5680.1537 6.6071 -90936.8732 2648.1684 0.0000 0.0000 0.0000 -76401.3036 0.0000 -76401.3036 -76401.3036 0.0000 -3222.4436 -3214.7888 369451.9076 -3222.4436 -3214.7888 LDB: ============= START OF LOAD BALANCING ============== 260.088 LDB: ============== END OF LOAD BALANCING =============== 260.088 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 260.089 PRESSURE: 1660 -3681.23 -55.7914 -45.5571 -55.7914 -3694.57 -9.12926 -45.5571 -9.12926 -2318.29 GPRESSURE: 1660 -3665.46 -59.2051 -50.0848 -56.7528 -3686.84 -17.2911 -53.2555 -10.2059 -2302.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660 2571.1061 3634.9993 5679.9386 6.6044 -90948.3299 2651.7935 0.0000 0.0000 0.0000 -76403.8881 0.0000 -76403.8881 -76403.8881 0.0000 -3231.3627 -3218.2001 369451.9076 -3231.3627 -3218.2001 PRESSURE: 1661 -3714.8 -57.8905 -49.6911 -57.8905 -3721.5 -10.2854 -49.6911 -10.2854 -2337.25 GPRESSURE: 1661 -3677.16 -56.785 -54.4171 -57.1472 -3689.27 -18.6957 -58.4342 -9.07355 -2308.32 ENERGY: 1661 2582.9793 3642.4342 5679.5901 6.6439 -90971.5668 2660.3983 0.0000 0.0000 0.0000 -76399.5211 0.0000 -76399.5211 -76399.5211 0.0000 -3257.8493 -3224.9177 369451.9076 -3257.8493 -3224.9177 LINE MINIMIZER BRACKET: DX 0.000504699 0.0010094 DU -2.58444 4.36699 DUDX -8249.25 -1943.03 10805.6 PRESSURE: 1662 -3685.68 -56.0835 -46.2077 -56.0835 -3698.03 -9.32667 -46.2077 -9.32667 -2320.54 GPRESSURE: 1662 -3667.32 -58.8062 -50.7606 -56.7873 -3687.29 -17.5153 -54.0644 -10.0361 -2303.26 ENERGY: 1662 2572.3959 3635.9691 5679.8775 6.6065 -90951.9393 2653.0069 0.0000 0.0000 0.0000 -76404.0834 0.0000 -76404.0834 -76404.0834 0.0000 -3234.7522 -3219.2909 369451.9076 -3234.7522 -3219.2909 LINE MINIMIZER BRACKET: DX 0.000156419 0.00085298 DU -0.195275 4.56226 DUDX -1943.03 19.3211 10805.6 PRESSURE: 1663 -3685.22 -56.0361 -46.1362 -56.0361 -3697.68 -9.30761 -46.1362 -9.30761 -2320.28 GPRESSURE: 1663 -3667.13 -58.8291 -50.6864 -56.7661 -3687.25 -17.4937 -53.9768 -10.0531 -2303.14 ENERGY: 1663 2572.2579 3635.8691 5679.8835 6.6063 -90951.5712 2652.8836 0.0000 0.0000 0.0000 -76404.0708 0.0000 -76404.0708 -76404.0708 0.0000 -3234.3937 -3219.1750 369451.9076 -3234.3937 -3219.1750 LINE MINIMIZER BRACKET: DX 1.56419e-05 0.00085298 DU -0.0125153 4.56226 DUDX -176.903 19.3211 10805.6 PRESSURE: 1664 -3685.63 -56.0714 -46.1987 -56.0714 -3697.99 -9.32344 -46.1987 -9.32344 -2320.52 GPRESSURE: 1664 -3667.3 -58.8009 -50.7518 -56.778 -3687.28 -17.5118 -54.0539 -10.0366 -2303.25 ENERGY: 1664 2572.3820 3635.9591 5679.8781 6.6065 -90951.9025 2652.9946 0.0000 0.0000 0.0000 -76404.0822 0.0000 -76404.0822 -76404.0822 0.0000 -3234.7162 -3219.2793 369451.9076 -3234.7162 -3219.2793 LINE MINIMIZER BRACKET: DX 1.56419e-06 0.00085298 DU -0.00114247 4.56226 DUDX -0.345714 19.3211 10805.6 LINE MINIMIZER REDUCING GRADIENT FROM 12125 TO 12.125 PRESSURE: 1665 -3665.71 -58.0676 -47.3561 -58.0676 -3680.1 -9.3881 -47.3561 -9.3881 -2300.32 GPRESSURE: 1665 -3663.87 -59.4275 -51.055 -58.8847 -3685.46 -16.7492 -54.0438 -9.81847 -2300.49 ENERGY: 1665 2563.1919 3634.4527 5679.6392 6.6021 -90948.3524 2655.1144 0.0000 0.0000 0.0000 -76409.3520 0.0000 -76409.3520 -76409.3520 0.0000 -3215.3754 -3216.6081 369451.9076 -3215.3754 -3216.6081 PRESSURE: 1666 -3648.28 -59.9855 -48.5148 -59.9855 -3664.68 -9.46175 -48.5148 -9.46175 -2282.4 GPRESSURE: 1666 -3660.31 -59.9579 -51.3748 -60.8956 -3683.56 -16.0126 -54.0395 -9.63629 -2297.76 ENERGY: 1666 2555.9252 3633.5257 5679.4217 6.6010 -90944.8517 2657.5906 0.0000 0.0000 0.0000 -76411.7874 0.0000 -76411.7874 -76411.7874 0.0000 -3198.4534 -3213.8750 369451.9076 -3198.4534 -3213.8750 PRESSURE: 1667 -3620.77 -64.0369 -50.8332 -64.0369 -3641.44 -9.58103 -50.8332 -9.58103 -2253.15 GPRESSURE: 1667 -3652.65 -61.1764 -52.059 -65.0636 -3679.71 -14.5919 -54.0649 -9.33128 -2292.11 ENERGY: 1667 2547.1326 3633.4103 5679.0507 6.6083 -90937.9619 2663.6529 0.0000 0.0000 0.0000 -76408.1070 0.0000 -76408.1070 -76408.1070 0.0000 -3171.7891 -3208.1554 369451.9076 -3171.7891 -3208.1554 LINE MINIMIZER BRACKET: DX 0.000548039 0.00109608 DU -2.43545 3.68042 DUDX -6987.92 -1853.84 8439.92 PRESSURE: 1668 -3642.6 -60.6651 -48.9422 -60.6651 -3659.86 -9.47462 -48.9422 -9.47462 -2276.5 GPRESSURE: 1668 -3658.93 -60.1409 -51.5072 -61.6031 -3682.93 -15.7448 -54.0575 -9.5624 -2296.71 ENERGY: 1668 2553.8025 3633.3357 5679.3495 6.6014 -90943.5911 2658.5592 0.0000 0.0000 0.0000 -76411.9428 0.0000 -76411.9428 -76411.9428 0.0000 -3192.9870 -3212.8585 369451.9076 -3192.9870 -3212.8585 LINE MINIMIZER BRACKET: DX 0.000194944 0.000901135 DU -0.155354 3.83578 DUDX -1853.84 -26.2564 8439.92 PRESSURE: 1669 -3640.13 -61.0107 -49.1367 -61.0107 -3657.76 -9.44778 -49.1367 -9.44778 -2273.88 GPRESSURE: 1669 -3658.34 -60.2537 -51.5679 -61.9617 -3682.66 -15.5885 -54.0602 -9.49779 -2296.24 ENERGY: 1669 2552.9031 3633.2727 5679.3170 6.6017 -90943.0370 2659.0228 0.0000 0.0000 0.0000 -76411.9198 0.0000 -76411.9198 -76411.9198 0.0000 -3190.5907 -3212.4135 369451.9076 -3190.5907 -3212.4135 LINE MINIMIZER BRACKET: DX 0.000194944 9.01135e-05 DU -0.155354 0.0229663 DUDX -1853.84 -26.2564 818.921 PRESSURE: 1670 -3642.34 -60.7021 -48.9582 -60.7021 -3659.65 -9.46834 -48.9582 -9.46834 -2276.23 GPRESSURE: 1670 -3658.85 -60.1545 -51.5097 -61.6422 -3682.91 -15.7258 -54.0546 -9.55369 -2296.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670 2553.7102 3633.3287 5679.3462 6.6014 -90943.5312 2658.6051 0.0000 0.0000 0.0000 -76411.9396 0.0000 -76411.9396 -76411.9396 0.0000 -3192.7398 -3212.8096 369451.9076 -3192.7398 -3212.8096 LINE MINIMIZER BRACKET: DX 0.000194944 9.01135e-06 DU -0.155354 0.00323108 DUDX -1853.84 -26.2564 58.1954 PRESSURE: 1671 -3642.57 -60.6691 -48.9445 -60.6691 -3659.84 -9.47578 -48.9445 -9.47578 -2276.47 GPRESSURE: 1671 -3658.92 -60.1426 -51.5084 -61.6072 -3682.93 -15.7446 -54.058 -9.56323 -2296.71 ENERGY: 1671 2553.7932 3633.3350 5679.3492 6.6014 -90943.5834 2658.5638 0.0000 0.0000 0.0000 -76411.9408 0.0000 -76411.9408 -76411.9408 0.0000 -3192.9604 -3212.8519 369451.9076 -3192.9604 -3212.8519 LINE MINIMIZER BRACKET: DX 0.000194944 9.01135e-07 DU -0.155354 0.00203295 DUDX -1853.84 -26.2564 -17.8167 PRESSURE: 1672 -3642.6 -60.6651 -48.9422 -60.6651 -3659.86 -9.47462 -48.9422 -9.47462 -2276.5 GPRESSURE: 1672 -3658.93 -60.1409 -51.5072 -61.6031 -3682.93 -15.7448 -54.0575 -9.5624 -2296.71 ENERGY: 1672 2553.8025 3633.3357 5679.3495 6.6014 -90943.5911 2658.5592 0.0000 0.0000 0.0000 -76411.9428 0.0000 -76411.9428 -76411.9428 0.0000 -3192.9870 -3212.8585 369451.9076 -3192.9870 -3212.8585 LINE MINIMIZER REDUCING GRADIENT FROM 12805.7 TO 12.8057 PRESSURE: 1673 -3652.2 -58.1832 -52.037 -58.1832 -3667.02 -15.5551 -52.037 -15.5551 -2276.33 GPRESSURE: 1673 -3663.83 -56.9493 -52.9921 -59.7984 -3684.42 -20.9153 -55.2116 -15.1628 -2294.32 ENERGY: 1673 2551.9504 3632.9707 5679.1691 6.5976 -90948.7099 2660.9474 0.0000 0.0000 0.0000 -76417.0747 0.0000 -76417.0747 -76417.0747 0.0000 -3198.5201 -3214.1917 369451.9076 -3198.5201 -3214.1917 PRESSURE: 1674 -3664.71 -55.6616 -55.1329 -55.6616 -3676.83 -21.7434 -55.1329 -21.7434 -2278.66 GPRESSURE: 1674 -3668.88 -53.7219 -54.4685 -57.9405 -3685.91 -26.2042 -56.3454 -20.8903 -2292.08 ENERGY: 1674 2552.2722 3633.2539 5679.0089 6.5974 -90953.9832 2663.7096 0.0000 0.0000 0.0000 -76419.1412 0.0000 -76419.1412 -76419.1412 0.0000 -3206.7343 -3215.6215 369451.9076 -3206.7343 -3215.6215 PRESSURE: 1675 -3698.07 -50.7593 -61.5208 -50.7593 -3704.4 -34.2387 -61.5208 -34.2387 -2290.38 GPRESSURE: 1675 -3679.01 -47.383 -57.5664 -54.3332 -3688.86 -36.9202 -58.7388 -32.505 -2287.66 ENERGY: 1675 2559.4601 3635.7642 5678.7486 6.6079 -90964.7833 2670.3976 0.0000 0.0000 0.0000 -76413.8048 0.0000 -76413.8048 -76413.8048 0.0000 -3230.9503 -3218.5120 369451.9076 -3230.9503 -3218.5120 LINE MINIMIZER BRACKET: DX 0.000527812 0.00105562 DU -2.06657 5.33642 DUDX -6855.45 -884.971 11157.3 PRESSURE: 1676 -3667.56 -55.1823 -55.7531 -55.1823 -3679.15 -22.9836 -55.7531 -22.9836 -2279.41 GPRESSURE: 1676 -3669.91 -53.0976 -54.7617 -57.5923 -3686.24 -27.2657 -56.5704 -22.0404 -2291.64 ENERGY: 1676 2552.5978 3633.3883 5678.9792 6.5978 -90955.0667 2664.3078 0.0000 0.0000 0.0000 -76419.1957 0.0000 -76419.1957 -76419.1957 0.0000 -3208.7089 -3215.9302 369451.9076 -3208.7089 -3215.9302 LINE MINIMIZER BRACKET: DX 0.000105562 0.000950062 DU -0.0545112 5.39093 DUDX -884.971 312.355 11157.3 PRESSURE: 1677 -3667.02 -55.2646 -55.6268 -55.2646 -3678.71 -22.7458 -55.6268 -22.7458 -2279.25 GPRESSURE: 1677 -3669.72 -53.2084 -54.6976 -57.6497 -3686.18 -27.0614 -56.5185 -21.8186 -2291.71 ENERGY: 1677 2552.5298 3633.3610 5678.9847 6.5978 -90954.8619 2664.1939 0.0000 0.0000 0.0000 -76419.1947 0.0000 -76419.1947 -76419.1947 0.0000 -3208.3284 -3215.8710 369451.9076 -3208.3284 -3215.8710 LINE MINIMIZER BRACKET: DX 1.98933e-05 0.000950062 DU -0.000995715 5.39093 DUDX 86.5328 312.355 11157.3 PRESSURE: 1678 -3667.56 -55.1823 -55.7531 -55.1823 -3679.15 -22.9836 -55.7531 -22.9836 -2279.41 GPRESSURE: 1678 -3669.91 -53.0976 -54.7618 -57.5923 -3686.24 -27.2657 -56.5704 -22.0404 -2291.64 ENERGY: 1678 2552.5978 3633.3883 5678.9792 6.5978 -90955.0667 2664.3078 0.0000 0.0000 0.0000 -76419.1957 0.0000 -76419.1957 -76419.1957 0.0000 -3208.7089 -3215.9302 369451.9076 -3208.7089 -3215.9302 LINE MINIMIZER REDUCING GRADIENT FROM 14262.4 TO 14.2624 PRESSURE: 1679 -3685.13 -58.7955 -57.6683 -58.7955 -3698.68 -20.8037 -57.6683 -20.8037 -2296 GPRESSURE: 1679 -3664.07 -55.7766 -55.0544 -60.7009 -3680.95 -23.8678 -56.6219 -19.0914 -2287.97 ENERGY: 1679 2559.3721 3633.4827 5678.7699 6.6031 -90969.9928 2667.2982 0.0000 0.0000 0.0000 -76424.4667 0.0000 -76424.4667 -76424.4667 0.0000 -3226.6040 -3210.9985 369451.9076 -3226.6040 -3210.9985 LDB: ============= START OF LOAD BALANCING ============== 262.899 LDB: Largest compute 31 load 0.108793 is 4.2% of average load 2.607111 LDB: Average compute 0.010604 is 0.4% of average load 2.607111 LDB: TIME 262.903 LOAD: AVG 2.60711 MAX 2.66766 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 None MEM: 2584.01 MB LDB: TIME 262.907 LOAD: AVG 2.60711 MAX 2.66766 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2584.01 MB LDB: TIME 262.911 LOAD: AVG 2.60711 MAX 2.63685 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2584.01 MB LDB: ============== END OF LOAD BALANCING =============== 262.912 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 262.912 PRESSURE: 1680 -3705.88 -62.4354 -59.6213 -62.4354 -3721.36 -18.7276 -59.6213 -18.7276 -2315.27 GPRESSURE: 1680 -3658.23 -58.4811 -55.34 -63.8398 -3675.74 -20.6211 -56.6614 -16.3074 -2284.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680 2568.5379 3634.3132 5678.5869 6.6207 -90985.0502 2670.7176 0.0000 0.0000 0.0000 -76426.2738 0.0000 -76426.2738 -76426.2738 0.0000 -3247.5035 -3206.0951 369451.9076 -3247.5035 -3206.0951 PRESSURE: 1681 -3756.79 -70.0143 -63.6938 -70.0143 -3776.22 -14.8675 -63.6938 -14.8675 -2361.74 GPRESSURE: 1681 -3646.42 -64.2081 -55.9355 -70.4059 -3665.58 -14.5601 -56.7451 -11.2215 -2276.88 ENERGY: 1681 2594.1162 3638.1807 5678.3000 6.6926 -91015.5324 2678.8919 0.0000 0.0000 0.0000 -76419.3510 0.0000 -76419.3510 -76419.3510 0.0000 -3298.2487 -3196.2944 369451.9076 -3298.2487 -3196.2944 LINE MINIMIZER BRACKET: DX 0.000490537 0.000981074 DU -1.80719 6.92289 DUDX -7160.24 -7.7654 14496 PRESSURE: 1682 -3710.35 -63.1376 -60.0504 -63.1376 -3726.3 -18.3098 -60.0504 -18.3098 -2319.39 GPRESSURE: 1682 -3657 -58.9965 -55.4289 -64.4374 -3674.73 -19.9735 -56.7025 -15.7573 -2283.53 ENERGY: 1682 2570.6594 3634.5676 5678.5535 6.6257 -90988.0493 2671.4540 0.0000 0.0000 0.0000 -76426.1891 0.0000 -76426.1891 -76426.1891 0.0000 -3252.0135 -3205.0876 369451.9076 -3252.0135 -3205.0876 LINE MINIMIZER BRACKET: DX 0.000490537 9.81074e-05 DU -1.80719 0.0847751 DUDX -7160.24 -7.7654 1429.82 PRESSURE: 1683 -3706.32 -62.4972 -59.6682 -62.4972 -3721.85 -18.6851 -59.6682 -18.6851 -2315.68 GPRESSURE: 1683 -3658.11 -58.5247 -55.3536 -63.8916 -3675.64 -20.5555 -56.6696 -16.2516 -2284.24 ENERGY: 1683 2568.7457 3634.3373 5678.5835 6.6212 -90985.3521 2670.7905 0.0000 0.0000 0.0000 -76426.2739 0.0000 -76426.2739 -76426.2739 0.0000 -3247.9515 -3205.9960 369451.9076 -3247.9515 -3205.9960 LINE MINIMIZER BRACKET: DX 9.81074e-06 8.82966e-05 DU -6.67785e-05 0.0848419 DUDX -7.7654 135.759 1429.82 LINE MINIMIZER REDUCING GRADIENT FROM 11641.4 TO 11.6414 PRESSURE: 1684 -3706.18 -60.7038 -62.7097 -60.7038 -3724.73 -19.4256 -62.7097 -19.4256 -2314.72 GPRESSURE: 1684 -3659.59 -57.2368 -57.6628 -61.8382 -3680.21 -20.7126 -59.227 -17.239 -2282.69 ENERGY: 1684 2570.3333 3632.9264 5678.4385 6.6585 -90993.2518 2673.7396 0.0000 0.0000 0.0000 -76431.1555 0.0000 -76431.1555 -76431.1555 0.0000 -3248.5439 -3207.4949 369451.9076 -3248.5439 -3207.4949 PRESSURE: 1685 -3708.68 -58.92 -65.7652 -58.92 -3729.94 -20.2059 -65.7652 -20.2059 -2315.93 GPRESSURE: 1685 -3661.15 -55.9611 -59.9571 -59.788 -3684.61 -20.9529 -61.7552 -18.3125 -2281.12 ENERGY: 1685 2574.0787 3632.1615 5678.3172 6.7060 -91001.1758 2677.0332 0.0000 0.0000 0.0000 -76432.8793 0.0000 -76432.8793 -76432.8793 0.0000 -3251.5151 -3208.9602 369451.9076 -3251.5151 -3208.9602 PRESSURE: 1686 -3721.39 -55.3871 -72.0956 -55.3871 -3747.87 -21.6568 -72.0956 -21.6568 -2325.08 GPRESSURE: 1686 -3664.33 -53.4574 -64.6599 -55.7289 -3693.43 -21.4436 -66.8991 -20.4846 -2278.2 ENERGY: 1686 2588.0506 3632.5708 5678.1454 6.8318 -91017.3004 2684.6849 0.0000 0.0000 0.0000 -76427.0169 0.0000 -76427.0169 -76427.0169 0.0000 -3264.7786 -3211.9861 369451.9076 -3264.7786 -3211.9861 LINE MINIMIZER BRACKET: DX 0.00054349 0.00108698 DU -1.7238 5.8624 DUDX -5944.82 -237.44 11241.5 PRESSURE: 1687 -3709.5 -58.5704 -66.3942 -58.5704 -3731.24 -20.3665 -66.3942 -20.3665 -2316.44 GPRESSURE: 1687 -3661.48 -55.7125 -60.4301 -59.3886 -3685.45 -21.0099 -62.2732 -18.5375 -2280.82 ENERGY: 1687 2575.0867 3632.0861 5678.2958 6.7167 -91002.7636 2677.7339 0.0000 0.0000 0.0000 -76432.8444 0.0000 -76432.8444 -76432.8444 0.0000 -3252.3943 -3209.2498 369451.9076 -3252.3943 -3209.2498 LINE MINIMIZER BRACKET: DX 0.00054349 0.000108698 DU -1.7238 0.0348361 DUDX -5944.82 -237.44 906.101 PRESSURE: 1688 -3708.84 -58.8404 -65.898 -58.8404 -3730.2 -20.2339 -65.898 -20.2339 -2316.04 GPRESSURE: 1688 -3661.21 -55.9023 -60.0572 -59.6983 -3684.78 -20.9591 -61.8646 -18.3529 -2281.07 ENERGY: 1688 2574.2859 3632.1433 5678.3126 6.7082 -91001.5115 2677.1811 0.0000 0.0000 0.0000 -76432.8804 0.0000 -76432.8804 -76432.8804 0.0000 -3251.6920 -3209.0196 369451.9076 -3251.6920 -3209.0196 LINE MINIMIZER BRACKET: DX 2.31297e-05 8.55684e-05 DU -0.00110555 0.0359416 DUDX -237.44 5.78101 906.101 LINE MINIMIZER REDUCING GRADIENT FROM 13052.3 TO 13.0523 PRESSURE: 1689 -3669.36 -57.6015 -64.1362 -57.6015 -3691.71 -21.7932 -64.1362 -21.7932 -2281.63 GPRESSURE: 1689 -3646.61 -57.0571 -58.644 -60.5366 -3673.13 -22.3704 -61.5302 -20.0697 -2264.09 ENERGY: 1689 2567.5430 3628.5288 5678.1776 6.7381 -90998.5443 2679.3654 0.0000 0.0000 0.0000 -76438.1914 0.0000 -76438.1914 -76438.1914 0.0000 -3214.2337 -3194.6105 369451.9076 -3214.2337 -3194.6105 PRESSURE: 1690 -3632.58 -56.3876 -62.3279 -56.3876 -3655.91 -23.289 -62.3279 -23.289 -2249.63 GPRESSURE: 1690 -3631.88 -58.2338 -57.1326 -61.3792 -3661.42 -23.7633 -61.0929 -21.7661 -2247.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690 2562.6697 3625.5086 5678.0643 6.7708 -90995.6520 2681.9271 0.0000 0.0000 0.0000 -76440.7115 0.0000 -76440.7115 -76440.7115 0.0000 -3179.3738 -3180.1510 369451.9076 -3179.3738 -3180.1510 PRESSURE: 1691 -3567.54 -54.0305 -58.8776 -54.0305 -3592.15 -26.3418 -58.8776 -26.3418 -2192.83 GPRESSURE: 1691 -3602.5 -60.658 -54.1212 -63.1104 -3637.53 -26.7387 -60.2018 -25.3738 -2213.33 ENERGY: 1691 2558.5159 3621.2507 5677.9030 6.8451 -90990.1815 2688.2192 0.0000 0.0000 0.0000 -76437.4476 0.0000 -76437.4476 -76437.4476 0.0000 -3117.5078 -3151.1217 369451.9076 -3117.5078 -3151.1217 LINE MINIMIZER BRACKET: DX 0.000509803 0.00101961 DU -2.52007 3.26387 DUDX -7617.07 -2181.95 8730.46 PRESSURE: 1692 -3618.53 -55.8792 -61.6374 -55.8792 -3642.05 -23.8767 -61.6374 -23.8767 -2237.31 GPRESSURE: 1692 -3625.97 -58.6943 -56.5497 -61.6993 -3656.54 -24.319 -60.9443 -22.4506 -2240.26 ENERGY: 1692 2561.2255 3624.4536 5678.0246 6.7850 -90994.4859 2683.0749 0.0000 0.0000 0.0000 -76440.9223 0.0000 -76440.9223 -76440.9223 0.0000 -3165.9660 -3174.2549 369451.9076 -3165.9660 -3174.2549 LINE MINIMIZER BRACKET: DX 0.000206642 0.000812964 DU -0.210834 3.4747 DUDX -2181.95 23.4667 8730.46 PRESSURE: 1693 -3619.9 -55.926 -61.7052 -55.926 -3643.45 -23.8275 -61.7052 -23.8275 -2238.52 GPRESSURE: 1693 -3626.55 -58.6423 -56.6069 -61.6629 -3657.05 -24.2725 -60.9582 -22.3912 -2240.94 ENERGY: 1693 2561.3561 3624.5547 5678.0284 6.7835 -90994.6034 2682.9573 0.0000 0.0000 0.0000 -76440.9233 0.0000 -76440.9233 -76440.9233 0.0000 -3167.2891 -3174.8464 369451.9076 -3167.2891 -3174.8464 LINE MINIMIZER BRACKET: DX 0.000185977 2.06642e-05 DU -0.21186 0.0010262 DUDX -2181.95 -196.993 23.4667 PRESSURE: 1694 -3619.36 -55.9118 -61.682 -55.9118 -3642.89 -23.8455 -61.682 -23.8455 -2238.04 GPRESSURE: 1694 -3626.32 -58.6669 -56.5882 -61.6829 -3656.85 -24.2894 -60.9563 -22.4135 -2240.67 ENERGY: 1694 2561.3036 3624.5142 5678.0269 6.7841 -90994.5575 2683.0042 0.0000 0.0000 0.0000 -76440.9245 0.0000 -76440.9245 -76440.9245 0.0000 -3166.7613 -3174.6113 369451.9076 -3166.7613 -3174.6113 LINE MINIMIZER BRACKET: DX 8.25183e-06 1.24123e-05 DU -0.00113004 0.00215624 DUDX -196.993 -108.835 23.4667 PRESSURE: 1695 -3619.2 -55.9072 -61.6704 -55.9072 -3642.73 -23.8549 -61.6704 -23.8549 -2237.9 GPRESSURE: 1695 -3626.25 -58.6736 -56.5778 -61.6877 -3656.79 -24.2987 -60.9511 -22.424 -2240.59 ENERGY: 1695 2561.2885 3624.5025 5678.0265 6.7843 -90994.5446 2683.0178 0.0000 0.0000 0.0000 -76440.9251 0.0000 -76440.9251 -76440.9251 0.0000 -3166.6090 -3174.5436 369451.9076 -3166.6090 -3174.5436 LINE MINIMIZER BRACKET: DX 2.39052e-06 1.00218e-05 DU -0.000613809 0.00277005 DUDX -108.835 -83.3117 23.4667 PRESSURE: 1696 -3619.12 -55.9021 -61.6667 -55.9021 -3642.65 -23.8586 -61.6667 -23.8586 -2237.83 GPRESSURE: 1696 -3626.22 -58.6739 -56.5748 -61.6871 -3656.76 -24.3021 -60.9504 -22.4283 -2240.56 ENERGY: 1696 2561.2812 3624.4969 5678.0262 6.7843 -90994.5386 2683.0244 0.0000 0.0000 0.0000 -76440.9256 0.0000 -76440.9256 -76440.9256 0.0000 -3166.5353 -3174.5112 369451.9076 -3166.5353 -3174.5112 LINE MINIMIZER BRACKET: DX 1.16055e-06 8.86125e-06 DU -0.000544349 0.0033144 DUDX -83.3117 -70.9518 23.4667 PRESSURE: 1697 -3619.06 -55.8999 -61.6636 -55.8999 -3642.59 -23.8613 -61.6636 -23.8613 -2237.78 GPRESSURE: 1697 -3626.19 -58.6759 -56.5722 -61.6884 -3656.74 -24.3046 -60.9497 -22.4314 -2240.53 ENERGY: 1697 2561.2756 3624.4925 5678.0261 6.7844 -90994.5334 2683.0294 0.0000 0.0000 0.0000 -76440.9254 0.0000 -76440.9254 -76440.9254 0.0000 -3166.4784 -3174.4857 369451.9076 -3166.4784 -3174.4857 LINE MINIMIZER BRACKET: DX 1.16055e-06 8.86125e-07 DU -0.000544349 0.00018976 DUDX -83.3117 -70.9518 -61.49 PRESSURE: 1698 -3619.12 -55.9021 -61.6667 -55.9021 -3642.65 -23.8586 -61.6667 -23.8586 -2237.83 GPRESSURE: 1698 -3626.22 -58.6739 -56.5748 -61.6871 -3656.76 -24.3021 -60.9504 -22.4283 -2240.56 ENERGY: 1698 2561.2812 3624.4969 5678.0262 6.7843 -90994.5386 2683.0244 0.0000 0.0000 0.0000 -76440.9256 0.0000 -76440.9256 -76440.9256 0.0000 -3166.5353 -3174.5112 369451.9076 -3166.5353 -3174.5112 LINE MINIMIZER REDUCING GRADIENT FROM 12633 TO 12.633 PRESSURE: 1699 -3605.69 -54.4408 -60.462 -54.4408 -3627.86 -21.9316 -60.462 -21.9316 -2225.03 GPRESSURE: 1699 -3620.8 -57.5521 -56.0683 -61.5132 -3650.6 -21.9252 -62.2837 -20.7834 -2230.6 ENERGY: 1699 2559.2434 3623.4928 5677.8375 6.7866 -90998.9680 2685.5457 0.0000 0.0000 0.0000 -76446.0619 0.0000 -76446.0619 -76446.0619 0.0000 -3152.8631 -3167.3331 369451.9076 -3152.8631 -3167.3331 PRESSURE: 1700 -3595.01 -52.8845 -59.2754 -52.8845 -3615.73 -19.9585 -59.2754 -19.9585 -2214.44 GPRESSURE: 1700 -3615.43 -56.3171 -55.5124 -61.2266 -3644.42 -19.5399 -63.5572 -19.1386 -2220.53 TIMING: 1700 CPU: 235.474, 0.141335/step Wall: 235.474, 0.141335/step, 0.0902975 hours remaining, 2583.796875 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: 1700 2559.1025 3623.0816 5677.6677 6.7927 -91003.4964 2688.4351 0.0000 0.0000 0.0000 -76448.4167 0.0000 -76448.4167 -76448.4167 0.0000 -3141.7265 -3160.1257 369451.9076 -3141.7265 -3160.1257 PRESSURE: 1701 -3581.67 -49.8939 -57.19 -49.8939 -3599.18 -16.2827 -57.19 -16.2827 -2200.15 GPRESSURE: 1701 -3604.6 -53.9527 -54.4605 -60.726 -3631.71 -15.1769 -66.139 -16.2782 -2200.33 ENERGY: 1701 2564.5425 3624.0356 5677.3849 6.8161 -91012.8237 2695.3576 0.0000 0.0000 0.0000 -76444.6870 0.0000 -76444.6870 -76444.6870 0.0000 -3126.9993 -3145.5478 369451.9076 -3126.9993 -3145.5478 LINE MINIMIZER BRACKET: DX 0.000516426 0.00103285 DU -2.3548 3.72976 DUDX -7256.52 -1854.74 9057.51 PRESSURE: 1702 -3591.94 -52.3652 -58.8872 -52.3652 -3612.17 -19.3324 -58.8872 -19.3324 -2211.39 GPRESSURE: 1702 -3613.55 -55.9064 -55.319 -61.1365 -3642.26 -18.7862 -63.9853 -18.6358 -2217.14 ENERGY: 1702 2559.4869 3623.0767 5677.6144 6.7956 -91005.0336 2689.5009 0.0000 0.0000 0.0000 -76448.5590 0.0000 -76448.5590 -76448.5590 0.0000 -3138.4992 -3157.6478 369451.9076 -3138.4992 -3157.6478 LINE MINIMIZER BRACKET: DX 0.00017524 0.000857613 DU -0.142297 3.87205 DUDX -1854.74 -14.7019 9057.51 PRESSURE: 1703 -3590.55 -52.1066 -58.7383 -52.1066 -3610.59 -19.0388 -58.7383 -19.0388 -2209.99 GPRESSURE: 1703 -3612.62 -55.6993 -55.2642 -61.0855 -3641.26 -18.4345 -64.2335 -18.4055 -2215.46 ENERGY: 1703 2559.7550 3623.0991 5677.5891 6.7972 -91005.8037 2690.0385 0.0000 0.0000 0.0000 -76448.5248 0.0000 -76448.5248 -76448.5248 0.0000 -3137.0401 -3156.4484 369451.9076 -3137.0401 -3156.4484 LINE MINIMIZER BRACKET: DX 0.00017524 8.57613e-05 DU -0.142297 0.0342289 DUDX -1854.74 -14.7019 887.066 PRESSURE: 1704 -3591.81 -52.3436 -58.8687 -52.3436 -3612 -19.2986 -58.8687 -19.2986 -2211.25 GPRESSURE: 1704 -3613.47 -55.89 -55.31 -61.1352 -3642.15 -18.7461 -64.0069 -18.6082 -2216.97 ENERGY: 1704 2559.5113 3623.0782 5677.6119 6.7958 -91005.1148 2689.5542 0.0000 0.0000 0.0000 -76448.5634 0.0000 -76448.5634 -76448.5634 0.0000 -3138.3547 -3157.5325 369451.9076 -3138.3547 -3157.5325 LINE MINIMIZER BRACKET: DX 8.57613e-06 7.71852e-05 DU -0.0044028 0.0386317 DUDX -14.7019 75.3993 887.066 PRESSURE: 1705 -3591.82 -52.3429 -58.873 -52.3429 -3612.01 -19.303 -58.873 -19.303 -2211.26 GPRESSURE: 1705 -3613.47 -55.8888 -55.3131 -61.1325 -3642.16 -18.751 -64.0074 -18.612 -2216.99 ENERGY: 1705 2559.5089 3623.0780 5677.6121 6.7958 -91005.1026 2689.5488 0.0000 0.0000 0.0000 -76448.5590 0.0000 -76448.5590 -76448.5590 0.0000 -3138.3649 -3157.5398 369451.9076 -3138.3649 -3157.5398 LINE MINIMIZER BRACKET: DX 8.57613e-07 7.71852e-05 DU -0.00443983 0.0386317 DUDX 66.4011 75.3993 887.066 PRESSURE: 1706 -3591.81 -52.3436 -58.8687 -52.3436 -3612 -19.2986 -58.8687 -19.2986 -2211.25 GPRESSURE: 1706 -3613.47 -55.89 -55.31 -61.1352 -3642.15 -18.7461 -64.0069 -18.6082 -2216.97 ENERGY: 1706 2559.5113 3623.0782 5677.6119 6.7958 -91005.1148 2689.5542 0.0000 0.0000 0.0000 -76448.5634 0.0000 -76448.5634 -76448.5634 0.0000 -3138.3547 -3157.5325 369451.9076 -3138.3547 -3157.5325 LINE MINIMIZER REDUCING GRADIENT FROM 13564.6 TO 13.5646 PRESSURE: 1707 -3596.35 -54.7621 -59.4414 -54.7621 -3618.9 -22.3526 -59.4414 -22.3526 -2213.14 GPRESSURE: 1707 -3606.74 -56.3891 -55.8236 -61.9915 -3635.97 -21.8681 -66.232 -22.7825 -2207.84 ENERGY: 1707 2564.1971 3623.5904 5677.4423 6.7749 -91018.3263 2692.8259 0.0000 0.0000 0.0000 -76453.4957 0.0000 -76453.4957 -76453.4957 0.0000 -3142.7965 -3150.1851 369451.9076 -3142.7965 -3150.1851 PRESSURE: 1708 -3603.95 -57.2949 -59.958 -57.2949 -3628.67 -25.4655 -59.958 -25.4655 -2217.56 GPRESSURE: 1708 -3600.17 -56.981 -56.2275 -62.9388 -3629.76 -25.0739 -68.3357 -27.0504 -2198.78 ENERGY: 1708 2571.2665 3624.7973 5677.2951 6.7648 -91031.6836 2696.5113 0.0000 0.0000 0.0000 -76455.0486 0.0000 -76455.0486 -76455.0486 0.0000 -3150.0566 -3142.9025 369451.9076 -3150.0566 -3142.9025 PRESSURE: 1709 -3627.8 -62.5276 -61.2189 -62.5276 -3656.91 -31.8124 -61.2189 -31.8124 -2233.75 GPRESSURE: 1709 -3587.01 -58.2772 -57.0711 -64.9455 -3617.29 -31.7111 -72.5772 -35.8396 -2180.64 ENERGY: 1709 2592.6037 3629.2954 5677.0678 6.7769 -91058.6742 2705.1729 0.0000 0.0000 0.0000 -76447.7574 0.0000 -76447.7574 -76447.7574 0.0000 -3172.8198 -3128.3150 369451.9076 -3172.8198 -3128.3150 LINE MINIMIZER BRACKET: DX 0.000491702 0.000983404 DU -1.55298 7.29121 DUDX -6628.69 344.818 14456.5 PRESSURE: 1710 -3603.02 -57.0285 -59.9139 -57.0285 -3627.56 -25.1582 -59.9139 -25.1582 -2217.02 GPRESSURE: 1710 -3600.79 -56.9106 -56.1965 -62.8305 -3630.38 -24.7562 -68.1379 -26.6266 -2199.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710 2570.4520 3624.6454 5677.3088 6.7653 -91030.3362 2696.1238 0.0000 0.0000 0.0000 -76455.0409 0.0000 -76455.0409 -76455.0409 0.0000 -3149.1987 -3143.6228 369451.9076 -3149.1987 -3143.6228 LINE MINIMIZER BRACKET: DX 4.91702e-05 0.000983404 DU -0.00774532 7.29121 DUDX -354.777 344.818 14456.5 PRESSURE: 1711 -3603.64 -57.192 -59.9413 -57.192 -3628.3 -25.3549 -59.9413 -25.3549 -2217.36 GPRESSURE: 1711 -3600.4 -56.9443 -56.2153 -62.8906 -3629.98 -24.9597 -68.2663 -26.8994 -2199.09 ENERGY: 1711 2570.9842 3624.7444 5677.2998 6.7650 -91031.2282 2696.3778 0.0000 0.0000 0.0000 -76455.0570 0.0000 -76455.0570 -76455.0570 0.0000 -3149.7665 -3143.1570 369451.9076 -3149.7665 -3143.1570 LINE MINIMIZER BRACKET: DX 3.22944e-05 1.68758e-05 DU -0.0160868 0.00834143 DUDX -354.777 104.611 344.818 PRESSURE: 1712 -3603.58 -57.1715 -59.9384 -57.1715 -3628.22 -25.3349 -59.9384 -25.3349 -2217.33 GPRESSURE: 1712 -3600.45 -56.9368 -56.2135 -62.8804 -3630.02 -24.9383 -68.253 -26.8716 -2199.15 ENERGY: 1712 2570.9306 3624.7344 5677.3007 6.7650 -91031.1411 2696.3523 0.0000 0.0000 0.0000 -76455.0582 0.0000 -76455.0582 -76455.0582 0.0000 -3149.7115 -3143.2062 369451.9076 -3149.7115 -3143.2062 LINE MINIMIZER BRACKET: DX 2.90649e-05 3.22944e-06 DU -0.0173403 0.0012535 DUDX -354.777 58.6712 104.611 PRESSURE: 1713 -3603.53 -57.156 -59.9329 -57.156 -3628.16 -25.3248 -59.9329 -25.3248 -2217.3 GPRESSURE: 1713 -3600.49 -56.9329 -56.2087 -62.8747 -3630.06 -24.9278 -68.2387 -26.854 -2199.21 ENERGY: 1713 2570.8823 3624.7254 5677.3015 6.7650 -91031.0637 2696.3294 0.0000 0.0000 0.0000 -76455.0601 0.0000 -76455.0601 -76455.0601 0.0000 -3149.6630 -3143.2512 369451.9076 -3149.6630 -3143.2512 LINE MINIMIZER BRACKET: DX 2.61584e-05 2.90649e-06 DU -0.0192234 0.00188312 DUDX -354.777 17.3933 58.6712 PRESSURE: 1714 -3603.48 -57.1393 -59.9283 -57.1393 -3628.1 -25.31 -59.9283 -25.31 -2217.27 GPRESSURE: 1714 -3600.52 -56.9262 -56.2051 -62.866 -3630.1 -24.9128 -68.2261 -26.833 -2199.26 ENERGY: 1714 2570.8390 3624.7173 5677.3022 6.7651 -91030.9937 2696.3088 0.0000 0.0000 0.0000 -76455.0614 0.0000 -76455.0614 -76455.0614 0.0000 -3149.6192 -3143.2913 369451.9076 -3149.6192 -3143.2913 LINE MINIMIZER BRACKET: DX 2.35426e-05 2.61584e-06 DU -0.0205467 0.00132329 DUDX -354.777 -19.8461 17.3933 PRESSURE: 1715 -3603.49 -57.1415 -59.9321 -57.1415 -3628.11 -25.3105 -59.9321 -25.3105 -2217.27 GPRESSURE: 1715 -3600.52 -56.9274 -56.2088 -62.8673 -3630.09 -24.9133 -68.2306 -26.834 -2199.25 ENERGY: 1715 2570.8433 3624.7181 5677.3021 6.7651 -91030.9985 2696.3108 0.0000 0.0000 0.0000 -76455.0591 0.0000 -76455.0591 -76455.0591 0.0000 -3149.6212 -3143.2849 369451.9076 -3149.6212 -3143.2849 LINE MINIMIZER BRACKET: DX 2.35426e-05 2.61584e-07 DU -0.0205467 0.00238498 DUDX -354.777 -19.8461 -16.1068 PRESSURE: 1716 -3603.48 -57.1393 -59.9283 -57.1393 -3628.1 -25.31 -59.9283 -25.31 -2217.27 GPRESSURE: 1716 -3600.52 -56.9262 -56.2051 -62.866 -3630.1 -24.9128 -68.2261 -26.833 -2199.26 ENERGY: 1716 2570.8390 3624.7173 5677.3022 6.7651 -91030.9937 2696.3088 0.0000 0.0000 0.0000 -76455.0614 0.0000 -76455.0614 -76455.0614 0.0000 -3149.6192 -3143.2913 369451.9076 -3149.6192 -3143.2913 LINE MINIMIZER REDUCING GRADIENT FROM 13061.1 TO 13.0611 PRESSURE: 1717 -3612.86 -56.4993 -58.2939 -56.4993 -3638.92 -24.0953 -58.2939 -24.0953 -2223.8 GPRESSURE: 1717 -3604.81 -54.8643 -54.6602 -60.8473 -3633.35 -23.7744 -67.74 -26.0056 -2203.78 ENERGY: 1717 2572.3777 3625.4321 5677.0688 6.7653 -91041.0144 2699.1273 0.0000 0.0000 0.0000 -76460.2433 0.0000 -76460.2433 -76460.2433 0.0000 -3158.5265 -3147.3116 369451.9076 -3158.5265 -3147.3116 PRESSURE: 1718 -3624.78 -55.9275 -56.6915 -55.9275 -3652.45 -22.9205 -56.6915 -22.9205 -2232.77 GPRESSURE: 1718 -3608.86 -52.8404 -53.1079 -58.8623 -3636.54 -22.7391 -67.2469 -25.2901 -2208.36 ENERGY: 1718 2575.7185 3626.7420 5676.8574 6.7747 -91051.1247 2702.3411 0.0000 0.0000 0.0000 -76462.6909 0.0000 -76462.6909 -76462.6909 0.0000 -3169.9999 -3151.2543 369451.9076 -3169.9999 -3151.2543 PRESSURE: 1719 -3657.01 -55.0185 -53.6614 -55.0185 -3687.38 -20.5184 -53.6614 -20.5184 -2257.91 GPRESSURE: 1719 -3617.01 -48.9447 -50.0655 -55.0473 -3642.5 -20.7952 -66.3114 -23.9866 -2217.58 ENERGY: 1719 2587.8222 3631.1476 5676.5008 6.8210 -91071.7709 2710.0028 0.0000 0.0000 0.0000 -76459.4764 0.0000 -76459.4764 -76459.4764 0.0000 -3200.7641 -3159.0277 369451.9076 -3200.7641 -3159.0277 LINE MINIMIZER BRACKET: DX 0.000499814 0.000999628 DU -2.44758 3.21447 DUDX -7628.77 -2176.5 8837.88 PRESSURE: 1720 -3630.37 -55.7047 -56.0887 -55.7047 -3658.62 -22.4129 -56.0887 -22.4129 -2237.08 GPRESSURE: 1720 -3610.49 -52.0256 -52.5154 -58.0615 -3637.76 -22.3001 -67.0828 -24.9825 -2210.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720 2577.5781 3627.4393 5676.7784 6.7811 -91055.2333 2703.7529 0.0000 0.0000 0.0000 -76462.9035 0.0000 -76462.9035 -76462.9035 0.0000 -3175.3577 -3152.8251 369451.9076 -3175.3577 -3152.8251 LINE MINIMIZER BRACKET: DX 0.000201746 0.000797882 DU -0.212653 3.42712 DUDX -2176.5 33.5976 8837.88 PRESSURE: 1721 -3629.81 -55.7308 -56.1499 -55.7308 -3657.98 -22.4696 -56.1499 -22.4696 -2236.66 GPRESSURE: 1721 -3610.34 -52.1111 -52.5757 -58.145 -3637.64 -22.3488 -67.1003 -25.0196 -2210.06 ENERGY: 1721 2577.3789 3627.3652 5676.7861 6.7804 -91054.8344 2703.6087 0.0000 0.0000 0.0000 -76462.9150 0.0000 -76462.9150 -76462.9150 0.0000 -3174.8164 -3152.6816 369451.9076 -3174.8164 -3152.6816 LINE MINIMIZER BRACKET: DX 0.000181571 2.01746e-05 DU -0.224149 0.011496 DUDX -2176.5 -187.871 33.5976 PRESSURE: 1722 -3629.87 -55.7316 -56.1415 -55.7316 -3658.05 -22.4662 -56.1415 -22.4662 -2236.7 GPRESSURE: 1722 -3610.36 -52.1048 -52.5675 -58.1384 -3637.64 -22.3461 -67.0975 -25.0183 -2210.08 ENERGY: 1722 2577.4034 3627.3744 5676.7851 6.7805 -91054.8774 2703.6266 0.0000 0.0000 0.0000 -76462.9074 0.0000 -76462.9074 -76462.9074 0.0000 -3174.8765 -3152.6927 369451.9076 -3174.8765 -3152.6927 LINE MINIMIZER BRACKET: DX 0.000181571 2.50114e-06 DU -0.224149 0.00761509 DUDX -2176.5 -187.871 -160.442 PRESSURE: 1723 -3629.81 -55.7308 -56.1499 -55.7308 -3657.98 -22.4696 -56.1499 -22.4696 -2236.66 GPRESSURE: 1723 -3610.34 -52.1111 -52.5757 -58.145 -3637.64 -22.3488 -67.1003 -25.0196 -2210.06 ENERGY: 1723 2577.3789 3627.3652 5676.7861 6.7804 -91054.8344 2703.6087 0.0000 0.0000 0.0000 -76462.9150 0.0000 -76462.9150 -76462.9150 0.0000 -3174.8164 -3152.6816 369451.9076 -3174.8164 -3152.6816 LINE MINIMIZER REDUCING GRADIENT FROM 11893.7 TO 11.8937 PRESSURE: 1724 -3616.54 -55.1435 -57.0333 -55.1435 -3643.55 -24.2943 -57.0333 -24.2943 -2220.88 GPRESSURE: 1724 -3610.23 -51.8222 -54.8487 -57.9514 -3636.09 -23.3403 -69.895 -25.8966 -2209.31 ENERGY: 1724 2569.5313 3626.7777 5676.5780 6.7852 -91053.1370 2705.5201 0.0000 0.0000 0.0000 -76467.9446 0.0000 -76467.9446 -76467.9446 0.0000 -3160.3233 -3151.8791 369451.9076 -3160.3233 -3151.8791 PRESSURE: 1725 -3605.49 -54.668 -57.9084 -54.668 -3631.51 -26.1063 -57.9084 -26.1063 -2207.07 GPRESSURE: 1725 -3609.89 -51.6205 -57.0743 -57.8378 -3634.44 -24.3996 -72.633 -26.8489 -2208.39 ENERGY: 1725 2563.3880 3626.7586 5676.3878 6.7912 -91051.4090 2707.7854 0.0000 0.0000 0.0000 -76470.2981 0.0000 -76470.2981 -76470.2981 0.0000 -3148.0213 -3150.9037 369451.9076 -3148.0213 -3150.9037 PRESSURE: 1726 -3590.66 -53.9376 -59.9698 -53.9376 -3614.67 -29.8153 -59.9698 -29.8153 -2185.95 GPRESSURE: 1726 -3609.12 -51.3314 -61.7157 -57.7418 -3630.85 -26.818 -78.2804 -29.072 -2206.57 ENERGY: 1726 2556.2070 3628.4261 5676.0610 6.8069 -91048.3219 2713.4204 0.0000 0.0000 0.0000 -76467.4006 0.0000 -76467.4006 -76467.4006 0.0000 -3130.4310 -3148.8499 369451.9076 -3130.4310 -3148.8499 LINE MINIMIZER BRACKET: DX 0.000522383 0.00104477 DU -2.35345 2.8975 DUDX -7002.82 -2101.95 7759.93 PRESSURE: 1727 -3601.53 -54.486 -58.3473 -54.486 -3627.12 -26.9149 -58.3473 -26.9149 -2201.84 GPRESSURE: 1727 -3609.79 -51.544 -58.0821 -57.8006 -3633.75 -24.9038 -73.8612 -27.3111 -2208.04 ENERGY: 1727 2561.2643 3626.9257 5676.3113 6.7942 -91050.7551 2708.8738 0.0000 0.0000 0.0000 -76470.5859 0.0000 -76470.5859 -76470.5859 0.0000 -3143.4959 -3150.5294 369451.9076 -3143.4959 -3150.5294 LINE MINIMIZER BRACKET: DX 0.000225222 0.000819544 DU -0.287787 3.18529 DUDX -2101.95 14.9266 7759.93 PRESSURE: 1728 -3601.91 -54.4916 -58.3133 -54.4916 -3627.56 -26.84 -58.3133 -26.84 -2202.34 GPRESSURE: 1728 -3609.8 -51.5398 -57.9917 -57.7924 -3633.84 -24.8586 -73.749 -27.2711 -2208.08 ENERGY: 1728 2561.4624 3626.9042 5676.3188 6.7939 -91050.8265 2708.7619 0.0000 0.0000 0.0000 -76470.5853 0.0000 -76470.5853 -76470.5853 0.0000 -3143.9362 -3150.5746 369451.9076 -3143.9362 -3150.5746 LINE MINIMIZER BRACKET: DX 2.25222e-05 0.000819544 DU -0.000531443 3.18529 DUDX -196.855 14.9266 7759.93 PRESSURE: 1729 -3601.6 -54.4817 -58.3394 -54.4817 -3627.23 -26.9055 -58.3394 -26.9055 -2201.94 GPRESSURE: 1729 -3609.8 -51.5381 -58.063 -57.7935 -3633.8 -24.9002 -73.8378 -27.3087 -2208.05 ENERGY: 1729 2561.3024 3626.9214 5676.3128 6.7941 -91050.7784 2708.8520 0.0000 0.0000 0.0000 -76470.5956 0.0000 -76470.5956 -76470.5956 0.0000 -3143.5907 -3150.5482 369451.9076 -3143.5907 -3150.5482 LINE MINIMIZER BRACKET: DX 1.81588e-05 4.36335e-06 DU -0.0102497 0.00971829 DUDX -196.855 -26.1735 14.9266 PRESSURE: 1730 -3601.6 -54.4831 -58.3407 -54.4831 -3627.22 -26.9075 -58.3407 -26.9075 -2201.93 GPRESSURE: 1730 -3609.8 -51.5395 -58.0654 -57.7952 -3633.79 -24.9014 -73.8405 -27.31 -2208.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730 2561.2986 3626.9219 5676.3126 6.7941 -91050.7758 2708.8542 0.0000 0.0000 0.0000 -76470.5944 0.0000 -76470.5944 -76470.5944 0.0000 -3143.5810 -3150.5462 369451.9076 -3143.5810 -3150.5462 LINE MINIMIZER BRACKET: DX 1.81588e-05 4.36335e-07 DU -0.0102497 0.00122389 DUDX -196.855 -26.1735 -22.0703 PRESSURE: 1731 -3601.6 -54.4817 -58.3394 -54.4817 -3627.23 -26.9055 -58.3394 -26.9055 -2201.94 GPRESSURE: 1731 -3609.8 -51.5381 -58.063 -57.7935 -3633.8 -24.9002 -73.8378 -27.3087 -2208.05 ENERGY: 1731 2561.3024 3626.9214 5676.3128 6.7941 -91050.7783 2708.8520 0.0000 0.0000 0.0000 -76470.5956 0.0000 -76470.5956 -76470.5956 0.0000 -3143.5907 -3150.5482 369451.9076 -3143.5907 -3150.5482 LINE MINIMIZER REDUCING GRADIENT FROM 12300.7 TO 12.3007 PRESSURE: 1732 -3605.94 -55.3765 -55.2729 -55.3765 -3629.95 -29.1865 -55.2729 -29.1865 -2194.9 GPRESSURE: 1732 -3612.74 -52.2254 -53.7772 -57.6306 -3635.34 -26.1062 -69.5908 -28.811 -2203.04 ENERGY: 1732 2558.3507 3627.8392 5676.1403 6.7972 -91055.8443 2711.3139 0.0000 0.0000 0.0000 -76475.4030 0.0000 -76475.4030 -76475.4030 0.0000 -3143.5960 -3150.3727 369451.9076 -3143.5960 -3150.3727 PRESSURE: 1733 -3612.73 -56.4337 -52.1626 -56.4337 -3635.11 -31.4592 -52.1626 -31.4592 -2190.25 GPRESSURE: 1733 -3615.61 -53.0284 -49.4341 -57.593 -3636.75 -27.3831 -65.279 -30.3819 -2198.2 ENERGY: 1733 2557.3521 3629.3335 5675.9872 6.8051 -91060.9976 2714.1512 0.0000 0.0000 0.0000 -76477.3686 0.0000 -76477.3686 -76477.3686 0.0000 -3146.0306 -3150.1861 369451.9076 -3146.0306 -3150.1861 PRESSURE: 1734 -3634.25 -58.9247 -45.9736 -58.9247 -3652.87 -35.8519 -45.9736 -35.8519 -2187.53 GPRESSURE: 1734 -3621.69 -54.9014 -40.7326 -57.7873 -3639.32 -29.991 -56.629 -33.6244 -2188.4 ENERGY: 1734 2561.2347 3634.0517 5675.7390 6.8353 -91071.6329 2721.0012 0.0000 0.0000 0.0000 -76472.7709 0.0000 -76472.7709 -76472.7709 0.0000 -3158.2165 -3149.8034 369451.9076 -3158.2165 -3149.8034 LINE MINIMIZER BRACKET: DX 0.000505808 0.00101162 DU -1.96564 4.59771 DUDX -6697.91 -1070.27 10301.2 PRESSURE: 1735 -3614.41 -56.639 -51.5175 -56.639 -3636.38 -31.8926 -51.5175 -31.8926 -2189.57 GPRESSURE: 1735 -3616.2 -53.1811 -48.5396 -57.5749 -3636.96 -27.625 -64.3916 -30.6894 -2197.21 ENERGY: 1735 2557.3870 3629.7015 5675.9589 6.8072 -91062.0192 2714.7647 0.0000 0.0000 0.0000 -76477.3999 0.0000 -76477.3999 -76477.3999 0.0000 -3146.7878 -3150.1263 369451.9076 -3146.7878 -3150.1263 LINE MINIMIZER BRACKET: DX 0.000101162 0.000910454 DU -0.03128 4.62899 DUDX -1070.27 58.6495 10301.2 PRESSURE: 1736 -3614.23 -56.6094 -51.586 -56.6094 -3636.25 -31.8497 -51.586 -31.8497 -2189.62 GPRESSURE: 1736 -3616.14 -53.1563 -48.6326 -57.5684 -3636.95 -27.6006 -64.4847 -30.6595 -2197.29 ENERGY: 1736 2557.3800 3629.6637 5675.9617 6.8070 -91061.9102 2714.7027 0.0000 0.0000 0.0000 -76477.3953 0.0000 -76477.3953 -76477.3953 0.0000 -3146.7008 -3150.1257 369451.9076 -3146.7008 -3150.1257 LINE MINIMIZER BRACKET: DX 1.01162e-05 0.000910454 DU -0.00465502 4.62899 DUDX -54.2864 58.6495 10301.2 PRESSURE: 1737 -3614.39 -56.636 -51.5241 -56.636 -3636.37 -31.8876 -51.5241 -31.8876 -2189.58 GPRESSURE: 1737 -3616.2 -53.1789 -48.5487 -57.5739 -3636.96 -27.622 -64.4005 -30.6855 -2197.22 ENERGY: 1737 2557.3863 3629.6977 5675.9591 6.8072 -91062.0077 2714.7585 0.0000 0.0000 0.0000 -76477.3989 0.0000 -76477.3989 -76477.3989 0.0000 -3146.7784 -3150.1257 369451.9076 -3146.7784 -3150.1257 LINE MINIMIZER BRACKET: DX 1.01162e-06 0.000910454 DU -0.00103431 4.62899 DUDX 47.3493 58.6495 10301.2 PRESSURE: 1738 -3614.41 -56.639 -51.5175 -56.639 -3636.38 -31.8926 -51.5175 -31.8926 -2189.57 GPRESSURE: 1738 -3616.2 -53.1811 -48.5396 -57.5749 -3636.96 -27.625 -64.3916 -30.6894 -2197.21 ENERGY: 1738 2557.3870 3629.7015 5675.9589 6.8072 -91062.0192 2714.7647 0.0000 0.0000 0.0000 -76477.3999 0.0000 -76477.3999 -76477.3999 0.0000 -3146.7878 -3150.1263 369451.9076 -3146.7878 -3150.1263 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 14362.2 TO 14.3622 PRESSURE: 1739 -3711.99 -74.8163 -104.736 -74.8163 -3758.26 -32.5552 -104.736 -32.5552 -2335.67 GPRESSURE: 1739 -3611.92 -64.6989 -86.3752 -71.2517 -3652.34 -37.8413 -97.1869 -32.8856 -2248.8 ENERGY: 1739 2732.1529 3662.5950 5675.7321 6.8196 -91145.7763 2712.4878 0.0000 0.0000 0.0000 -76355.9889 0.0000 -76355.9889 -76355.9889 0.0000 -3268.6393 -3171.0182 369451.9076 -3268.6393 -3171.0182 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 121.411 DUDX -14362.2 -14362.2 73717.8 PRESSURE: 1740 -3626.48 -58.8275 -59.8594 -58.8275 -3652.82 -31.6821 -59.8594 -31.6821 -2210.41 GPRESSURE: 1740 -3612.7 -54.3193 -54.3707 -59.0639 -3637.28 -28.8143 -69.4216 -30.5748 -2203.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740 2565.3947 3631.3498 5675.8799 6.8003 -91075.6665 2714.0612 0.0000 0.0000 0.0000 -76482.1806 0.0000 -76482.1806 -76482.1806 0.0000 -3163.2368 -3151.1931 369451.9076 -3163.2368 -3151.1931 LINE MINIMIZER BRACKET: DX 0.000668439 0.00342756 DU -4.78066 126.192 DUDX -14362.2 9.65372 73717.8 LINE MINIMIZER REDUCING GRADIENT FROM 12761.6 TO 12.7616 PRESSURE: 1741 -3627.42 -59.0571 -58.8353 -59.0571 -3658.7 -29.8827 -58.8353 -29.8827 -2214.52 GPRESSURE: 1741 -3608.21 -54.5683 -51.8266 -59.2251 -3638.39 -28.0622 -65.7798 -28.5989 -2201.06 ENERGY: 1741 2570.3415 3631.6549 5675.8770 6.8019 -91085.5973 2713.0769 0.0000 0.0000 0.0000 -76487.8451 0.0000 -76487.8451 -76487.8451 0.0000 -3166.8775 -3149.2169 369451.9076 -3166.8775 -3149.2169 PRESSURE: 1742 -3628.8 -59.3643 -57.8634 -59.3643 -3665.17 -28.0967 -57.8634 -28.0967 -2219.1 GPRESSURE: 1742 -3603.7 -54.8921 -49.3292 -59.4627 -3639.57 -27.364 -62.1832 -26.6753 -2198.57 ENERGY: 1742 2576.8725 3632.6530 5675.8887 6.8080 -91095.5000 2712.2016 0.0000 0.0000 0.0000 -76491.0761 0.0000 -76491.0761 -76491.0761 0.0000 -3171.0218 -3147.2799 369451.9076 -3171.0218 -3147.2799 PRESSURE: 1743 -3633.32 -60.1278 -55.9421 -60.1278 -3679.75 -24.5003 -55.9421 -24.5003 -2229.79 GPRESSURE: 1743 -3595.04 -55.6878 -44.3372 -60.0912 -3642.05 -26.067 -54.9856 -22.9317 -2193.88 ENERGY: 1743 2594.6850 3636.7296 5675.9555 6.8336 -91115.3477 2710.7773 0.0000 0.0000 0.0000 -76490.3669 0.0000 -76490.3669 -76490.3669 0.0000 -3180.9549 -3143.6554 369451.9076 -3180.9549 -3143.6554 LINE MINIMIZER BRACKET: DX 0.000534795 0.00106959 DU -3.23105 0.709198 DUDX -8266.4 -3772.37 5212.59 PRESSURE: 1744 -3630.48 -59.6587 -57.0295 -59.6587 -3671.09 -26.5662 -57.0295 -26.5662 -2223.41 GPRESSURE: 1744 -3600.01 -55.1992 -47.1923 -59.6978 -3640.59 -26.7899 -59.1087 -25.06 -2196.54 ENERGY: 1744 2583.6734 3634.0476 5675.9100 6.8167 -91103.9469 2711.5429 0.0000 0.0000 0.0000 -76491.9563 0.0000 -76491.9563 -76491.9563 0.0000 -3174.9920 -3145.7132 369451.9076 -3174.9920 -3145.7132 LINE MINIMIZER BRACKET: DX 0.000454848 0.000614742 DU -0.880203 1.5894 DUDX -3772.37 48.9687 5212.59 PRESSURE: 1745 -3630.29 -59.6289 -57.1088 -59.6289 -3670.47 -26.7134 -57.1088 -26.7134 -2222.96 GPRESSURE: 1745 -3600.37 -55.1675 -47.4013 -59.6739 -3640.48 -26.8399 -59.4122 -25.2143 -2196.75 ENERGY: 1745 2582.9418 3633.8856 5675.9074 6.8157 -91103.0997 2711.6052 0.0000 0.0000 0.0000 -76491.9441 0.0000 -76491.9441 -76491.9441 0.0000 -3174.5751 -3145.8652 369451.9076 -3174.5751 -3145.8652 LINE MINIMIZER BRACKET: DX 4.54848e-05 0.000614742 DU -0.0122293 1.5894 DUDX -333.153 48.9687 5212.59 PRESSURE: 1746 -3630.47 -59.6561 -57.0368 -59.6561 -3671.03 -26.578 -57.0368 -26.578 -2223.36 GPRESSURE: 1746 -3600.04 -55.1965 -47.2126 -59.6957 -3640.58 -26.7919 -59.1386 -25.0724 -2196.56 ENERGY: 1746 2583.5997 3634.0312 5675.9097 6.8166 -91103.8623 2711.5491 0.0000 0.0000 0.0000 -76491.9560 0.0000 -76491.9560 -76491.9560 0.0000 -3174.9503 -3145.7285 369451.9076 -3174.9503 -3145.7285 LINE MINIMIZER BRACKET: DX 4.54848e-06 0.000614742 DU -0.000320365 1.5894 DUDX 10.7552 48.9687 5212.59 PRESSURE: 1747 -3630.48 -59.6587 -57.0295 -59.6587 -3671.09 -26.5662 -57.0295 -26.5662 -2223.41 GPRESSURE: 1747 -3600.01 -55.1992 -47.1923 -59.6978 -3640.59 -26.7899 -59.1087 -25.06 -2196.54 ENERGY: 1747 2583.6734 3634.0476 5675.9100 6.8167 -91103.9469 2711.5429 0.0000 0.0000 0.0000 -76491.9563 0.0000 -76491.9563 -76491.9563 0.0000 -3174.9920 -3145.7132 369451.9076 -3174.9920 -3145.7132 LINE MINIMIZER REDUCING GRADIENT FROM 19072.4 TO 19.0724 PRESSURE: 1748 -3611.48 -59.0549 -56.8396 -59.0549 -3646.03 -28.1263 -56.8396 -28.1263 -2204.71 GPRESSURE: 1748 -3600.19 -55.8849 -47.6546 -60.4705 -3637.47 -28.2599 -58.5888 -26.3385 -2191.35 ENERGY: 1748 2577.8768 3632.2630 5675.9000 6.8254 -91101.4682 2710.1105 0.0000 0.0000 0.0000 -76498.4925 0.0000 -76498.4925 -76498.4925 0.0000 -3154.0749 -3143.0041 369451.9076 -3154.0749 -3143.0041 PRESSURE: 1749 -3593.11 -58.4351 -56.6389 -58.4351 -3621.64 -29.7462 -56.6389 -29.7462 -2186.61 GPRESSURE: 1749 -3600.32 -56.5565 -48.0968 -61.2297 -3634.29 -29.7972 -58.0488 -27.6829 -2186.12 ENERGY: 1749 2573.2769 3630.9683 5675.9016 6.8372 -91099.0062 2708.8693 0.0000 0.0000 0.0000 -76503.1529 0.0000 -76503.1529 -76503.1529 0.0000 -3133.7869 -3140.2445 369451.9076 -3133.7869 -3140.2445 PRESSURE: 1750 -3558.2 -57.2563 -56.271 -57.2563 -3574.75 -32.8756 -56.271 -32.8756 -2152.18 GPRESSURE: 1750 -3600.32 -57.9631 -48.9913 -62.8066 -3627.7 -32.7831 -56.9845 -30.2915 -2175.54 TIMING: 1750 CPU: 242.382, 0.138151/step Wall: 242.382, 0.138151/step, 0.0863446 hours remaining, 2584.058594 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: 1750 2567.6681 3629.8486 5675.9400 6.8702 -91094.0765 2706.9569 0.0000 0.0000 0.0000 -76506.7926 0.0000 -76506.7926 -76506.7926 0.0000 -3095.0431 -3134.5182 369451.9076 -3095.0431 -3134.5182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 WRITING COORDINATES TO DCD FILE AT STEP 1750 WRITING COORDINATES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART COORDINATES The last position output (seq=1750) takes 0.006 seconds, 2585.559 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751 -3495.67 -54.9797 -55.8166 -54.9797 -3488.67 -39.2043 -55.8166 -39.2043 -2090.25 GPRESSURE: 1751 -3599.33 -60.8744 -50.9601 -66.0623 -3613.66 -38.9173 -55.0338 -35.7051 -2153.63 ENERGY: 1751 2570.8327 3633.4898 5676.1579 6.9741 -91084.1571 2705.3917 0.0000 0.0000 0.0000 -76491.3109 0.0000 -76491.3109 -76491.3109 0.0000 -3024.8650 -3122.2097 369451.9076 -3024.8650 -3122.2097 LINE MINIMIZER BRACKET: DX 0.000784374 0.00156875 DU -3.63975 15.4817 DUDX -9426.82 214.029 19505.8 PRESSURE: 1752 -3561.6 -57.3744 -56.3106 -57.3744 -3579.35 -32.56 -56.3106 -32.56 -2155.55 GPRESSURE: 1752 -3600.35 -57.8239 -48.9067 -62.6494 -3628.4 -32.4807 -57.0951 -30.0265 -2176.63 ENERGY: 1752 2568.0135 3629.8724 5675.9340 6.8663 -91094.5926 2707.1141 0.0000 0.0000 0.0000 -76506.7923 0.0000 -76506.7923 -76506.7923 0.0000 -3098.8313 -3135.1268 369451.9076 -3098.8313 -3135.1268 LINE MINIMIZER BRACKET: DX 7.84374e-05 0.00156875 DU -0.000357575 15.4817 DUDX -750.022 214.029 19505.8 LINE MINIMIZER REDUCING GRADIENT FROM 23094 TO 23.094 PRESSURE: 1753 -3532.01 -59.3568 -55.4912 -59.3568 -3561.27 -26.866 -55.4912 -26.866 -2137.99 GPRESSURE: 1753 -3589.44 -61.5296 -48.468 -65.3818 -3631.09 -26.9172 -54.0027 -23.8226 -2175.2 ENERGY: 1753 2559.2917 3627.2300 5675.7752 6.8504 -91091.4898 2704.5470 0.0000 0.0000 0.0000 -76517.7955 0.0000 -76517.7955 -76517.7955 0.0000 -3077.0878 -3131.9094 369451.9076 -3077.0878 -3131.9094 PRESSURE: 1754 -3506.04 -61.4973 -54.8314 -61.4973 -3546.78 -21.3684 -54.8314 -21.3684 -2123.91 GPRESSURE: 1754 -3578.65 -65.4567 -48.1552 -68.346 -3633.66 -21.7004 -51.0238 -17.9806 -2173.99 ENERGY: 1754 2558.6089 3627.1078 5675.6563 6.8365 -91088.4596 2702.9841 0.0000 0.0000 0.0000 -76517.2660 0.0000 -76517.2660 -76517.2660 0.0000 -3058.9103 -3128.7652 369451.9076 -3058.9103 -3128.7652 LINE MINIMIZER BRACKET: DX 0.000730983 0.000730983 DU -11.0032 0.529449 DUDX -23094 -7237.67 8608.55 PRESSURE: 1755 -3519.77 -60.2848 -55.1829 -60.2848 -3554.27 -24.3121 -55.1829 -24.3121 -2131.21 GPRESSURE: 1755 -3584.53 -63.261 -48.3229 -66.6764 -3632.3 -24.4704 -52.646 -21.0919 -2174.67 ENERGY: 1755 2557.9846 3626.8621 5675.7163 6.8439 -91090.1363 2703.7127 0.0000 0.0000 0.0000 -76519.0168 0.0000 -76519.0168 -76519.0168 0.0000 -3068.4176 -3130.5035 369451.9076 -3068.4176 -3130.5035 LINE MINIMIZER BRACKET: DX 0.000332243 0.00039874 DU -1.2213 1.75075 DUDX -7237.67 -34.6956 8608.55 PRESSURE: 1756 -3518.36 -60.413 -55.1553 -60.413 -3553.47 -24.0069 -55.1553 -24.0069 -2130.43 GPRESSURE: 1756 -3583.95 -63.4858 -48.3143 -66.8497 -3632.44 -24.1797 -52.4916 -20.7682 -2174.6 ENERGY: 1756 2557.9394 3626.8529 5675.7097 6.8431 -91089.9695 2703.6265 0.0000 0.0000 0.0000 -76518.9979 0.0000 -76518.9979 -76518.9979 0.0000 -3067.4210 -3130.3305 369451.9076 -3067.4210 -3130.3305 LINE MINIMIZER BRACKET: DX 0.000332243 3.9874e-05 DU -1.2213 0.018871 DUDX -7237.67 -34.6956 829.649 PRESSURE: 1757 -3519.63 -60.2979 -55.1791 -60.2979 -3554.19 -24.2802 -55.1791 -24.2802 -2131.13 GPRESSURE: 1757 -3584.48 -63.284 -48.3208 -66.694 -3632.32 -24.44 -52.6295 -21.0579 -2174.67 ENERGY: 1757 2557.9790 3626.8608 5675.7156 6.8438 -91090.1194 2703.7039 0.0000 0.0000 0.0000 -76519.0162 0.0000 -76519.0162 -76519.0162 0.0000 -3068.3173 -3130.4859 369451.9076 -3068.3173 -3130.4859 LINE MINIMIZER BRACKET: DX 0.000332243 3.9874e-06 DU -1.2213 0.000537637 DUDX -7237.67 -34.6956 51.7403 PRESSURE: 1758 -3519.76 -60.286 -55.1825 -60.286 -3554.26 -24.309 -55.1825 -24.309 -2131.2 GPRESSURE: 1758 -3584.53 -63.2632 -48.3227 -66.678 -3632.31 -24.4675 -52.6443 -21.0886 -2174.67 ENERGY: 1758 2557.9841 3626.8619 5675.7162 6.8439 -91090.1346 2703.7118 0.0000 0.0000 0.0000 -76519.0168 0.0000 -76519.0168 -76519.0168 0.0000 -3068.4074 -3130.5018 369451.9076 -3068.4074 -3130.5018 LINE MINIMIZER BRACKET: DX 4.08027e-07 3.57937e-06 DU -2.87611e-05 0.000566399 DUDX -34.6956 -25.8504 51.7403 PRESSURE: 1759 -3519.74 -60.2871 -55.1822 -60.2871 -3554.26 -24.3063 -55.1822 -24.3063 -2131.2 GPRESSURE: 1759 -3584.52 -63.2651 -48.3225 -66.6795 -3632.31 -24.4649 -52.6429 -21.0857 -2174.67 ENERGY: 1759 2557.9836 3626.8618 5675.7161 6.8438 -91090.1331 2703.7110 0.0000 0.0000 0.0000 -76519.0168 0.0000 -76519.0168 -76519.0168 0.0000 -3068.3984 -3130.5002 369451.9076 -3068.3984 -3130.5002 LINE MINIMIZER BRACKET: DX 4.08027e-07 3.57937e-07 DU -2.87611e-05 1.82057e-05 DUDX -34.6956 -25.8504 -18.0913 PRESSURE: 1760 -3519.76 -60.286 -55.1825 -60.286 -3554.26 -24.309 -55.1825 -24.309 -2131.2 GPRESSURE: 1760 -3584.53 -63.2632 -48.3227 -66.678 -3632.31 -24.4675 -52.6443 -21.0886 -2174.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760 2557.9841 3626.8619 5675.7162 6.8439 -91090.1346 2703.7118 0.0000 0.0000 0.0000 -76519.0168 0.0000 -76519.0168 -76519.0168 0.0000 -3068.4074 -3130.5018 369451.9076 -3068.4074 -3130.5018 LINE MINIMIZER REDUCING GRADIENT FROM 22664.4 TO 22.6644 PRESSURE: 1761 -3544.36 -59.2053 -56.853 -59.2053 -3577.58 -26.7319 -56.853 -26.7319 -2147.47 GPRESSURE: 1761 -3592.63 -61.4224 -49.969 -64.01 -3636.63 -27.5279 -53.1149 -23.9091 -2178.59 ENERGY: 1761 2560.6715 3626.7767 5675.6529 6.8092 -91098.8289 2703.4906 0.0000 0.0000 0.0000 -76525.4279 0.0000 -76525.4279 -76525.4279 0.0000 -3089.8026 -3135.9488 369451.9076 -3089.8026 -3135.9488 PRESSURE: 1762 -3569.88 -58.1311 -58.4959 -58.1311 -3601.75 -29.1196 -58.4959 -29.1196 -2164.57 GPRESSURE: 1762 -3600.74 -59.5896 -51.5763 -61.3513 -3640.9 -30.5867 -53.5441 -26.7336 -2182.54 ENERGY: 1762 2565.4081 3627.2662 5675.5989 6.7785 -91107.5388 2703.5187 0.0000 0.0000 0.0000 -76528.9684 0.0000 -76528.9684 -76528.9684 0.0000 -3112.0685 -3141.3954 369451.9076 -3112.0685 -3141.3954 PRESSURE: 1763 -3623.65 -56.0255 -61.7886 -56.0255 -3652.8 -34.0965 -61.7886 -34.0965 -2201.25 GPRESSURE: 1763 -3616.95 -55.9712 -54.7587 -56.0743 -3649.45 -37.0092 -54.3629 -32.701 -2190.52 ENERGY: 1763 2581.0284 3629.9694 5675.5184 6.7287 -91125.0231 2704.3191 0.0000 0.0000 0.0000 -76527.4591 0.0000 -76527.4591 -76527.4591 0.0000 -3159.2342 -3152.3072 369451.9076 -3159.2342 -3152.3072 LINE MINIMIZER BRACKET: DX 0.000348008 0.000696016 DU -3.54049 1.50935 DUDX -14392 -6123.04 10408.7 PRESSURE: 1764 -3589.33 -57.3342 -59.7183 -57.3342 -3620.23 -30.9026 -59.7183 -30.9026 -2177.74 GPRESSURE: 1764 -3606.75 -58.2335 -52.7635 -59.3806 -3644.11 -32.8876 -53.8601 -28.8665 -2185.49 ENERGY: 1764 2570.2211 3627.9966 5675.5649 6.7583 -91114.0100 2703.6989 0.0000 0.0000 0.0000 -76529.7701 0.0000 -76529.7701 -76529.7701 0.0000 -3129.1011 -3145.4492 369451.9076 -3129.1011 -3145.4492 LINE MINIMIZER BRACKET: DX 0.000256991 0.000439025 DU -0.801712 2.31106 DUDX -6123.04 -18.4601 10408.7 LINE MINIMIZER REDUCING GRADIENT FROM 17430.5 TO 17.4305 PRESSURE: 1765 -3614.25 -59.3031 -60.4337 -59.3031 -3647.92 -28.7406 -60.4337 -28.7406 -2201.94 GPRESSURE: 1765 -3612.37 -58.9547 -54.4158 -60.1681 -3650.8 -30.464 -55.3474 -26.5488 -2194.74 ENERGY: 1765 2573.0573 3628.0710 5675.3970 6.7308 -91122.7561 2704.2450 0.0000 0.0000 0.0000 -76535.2549 0.0000 -76535.2549 -76535.2549 0.0000 -3154.7036 -3152.6356 369451.9076 -3154.7036 -3152.6356 PRESSURE: 1766 -3639.69 -61.2829 -61.1627 -61.2829 -3676.23 -26.5351 -61.1627 -26.5351 -2226.69 GPRESSURE: 1766 -3617.9 -59.6869 -56.0815 -60.9668 -3657.44 -28.0096 -56.8503 -24.2005 -2204.02 ENERGY: 1766 2577.1465 3628.6094 5675.2401 6.7094 -91131.4746 2704.9508 0.0000 0.0000 0.0000 -76538.8183 0.0000 -76538.8183 -76538.8183 0.0000 -3180.8708 -3159.7855 369451.9076 -3180.8708 -3159.7855 PRESSURE: 1767 -3692.53 -65.2165 -62.5316 -65.2165 -3734.94 -22.2196 -62.5316 -22.2196 -2277.96 GPRESSURE: 1767 -3629.08 -61.1367 -59.3178 -62.5414 -3670.86 -23.2127 -59.7604 -19.6394 -2222.71 ENERGY: 1767 2589.0864 3631.0774 5674.9596 6.6851 -91149.0611 2706.8404 0.0000 0.0000 0.0000 -76540.4122 0.0000 -76540.4122 -76540.4122 0.0000 -3235.1448 -3174.2130 369451.9076 -3235.1448 -3174.2130 PRESSURE: 1768 -3805.25 -73.1059 -65.2518 -73.1059 -3859.81 -13.8406 -65.2518 -13.8406 -2387.4 GPRESSURE: 1768 -3651.12 -64.0832 -65.754 -65.7058 -3697.27 -13.9663 -65.5553 -10.9158 -2260.5 ENERGY: 1768 2628.0414 3641.5770 5674.5309 6.7100 -91184.2202 2712.5246 0.0000 0.0000 0.0000 -76520.8363 0.0000 -76520.8363 -76520.8363 0.0000 -3350.8194 -3202.9617 369451.9076 -3350.8194 -3202.9617 LINE MINIMIZER BRACKET: DX 0.000741257 0.00148251 DU -1.59388 19.5759 DUDX -7242.79 2949.48 23365.9 PRESSURE: 1769 -3677 -64.0722 -62.1254 -64.0722 -3717.7 -23.472 -62.1254 -23.472 -2262.93 GPRESSURE: 1769 -3625.84 -60.7089 -58.372 -62.0792 -3666.99 -24.6023 -58.9098 -20.9598 -2217.32 ENERGY: 1769 2585.1178 3630.1731 5675.0362 6.6896 -91143.9814 2706.2286 0.0000 0.0000 0.0000 -76540.7362 0.0000 -76540.7362 -76540.7362 0.0000 -3219.2116 -3170.0501 369451.9076 -3219.2116 -3170.0501 LINE MINIMIZER BRACKET: DX 0.000526899 0.000214357 DU -1.91781 0.323936 DUDX -7242.79 1.26127 2949.48 LINE MINIMIZER REDUCING GRADIENT FROM 16186.9 TO 16.1869 PRESSURE: 1770 -3673.16 -64.0921 -54.9894 -64.0921 -3708.72 -23.8367 -54.9894 -23.8367 -2255.13 GPRESSURE: 1770 -3631.22 -59.9224 -52.9741 -61.5222 -3669.83 -26.0907 -54.0502 -21.9874 -2225.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770 2575.0377 3628.2656 5674.7570 6.6796 -91140.0820 2706.9496 0.0000 0.0000 0.0000 -76548.3927 0.0000 -76548.3927 -76548.3927 0.0000 -3212.3396 -3175.3850 369451.9076 -3212.3396 -3175.3850 PRESSURE: 1771 -3671.28 -64.1905 -47.8819 -64.1905 -3701.68 -24.0959 -47.8819 -24.0959 -2249.65 GPRESSURE: 1771 -3636.53 -59.253 -47.5513 -61.0726 -3672.58 -27.6281 -49.1827 -23.0932 -2233.24 ENERGY: 1771 2569.8104 3628.3322 5674.5239 6.6778 -91136.1349 2708.1463 0.0000 0.0000 0.0000 -76548.6443 0.0000 -76548.6443 -76548.6443 0.0000 -3207.5364 -3180.7843 369451.9076 -3207.5364 -3180.7843 PRESSURE: 1772 -3673.8 -64.2248 -33.6547 -64.2248 -3693.86 -24.1584 -33.6547 -24.1584 -2245.73 GPRESSURE: 1772 -3647.41 -57.8329 -36.5292 -60.0812 -3678.21 -30.7321 -39.3467 -25.4028 -2250.7 ENERGY: 1772 2573.9073 3634.3905 5674.1963 6.6991 -91128.4066 2711.9613 0.0000 0.0000 0.0000 -76527.2523 0.0000 -76527.2523 -76527.2523 0.0000 -3204.4647 -3192.1073 369451.9076 -3204.4647 -3192.1073 LINE MINIMIZER BRACKET: DX 0.000701462 0.00140292 DU -0.251606 21.392 DUDX -5716.31 4748.8 25672.8 PRESSURE: 1773 -3671.89 -64.1277 -51.1831 -64.1277 -3704.73 -24.0084 -51.1831 -24.0084 -2251.89 GPRESSURE: 1773 -3634.05 -59.5449 -50.075 -61.2603 -3671.33 -26.9259 -51.4467 -22.5884 -2229.39 ENERGY: 1773 2571.6370 3628.0556 5674.6265 6.6776 -91137.9650 2707.5309 0.0000 0.0000 0.0000 -76549.4373 0.0000 -76549.4373 -76549.4373 0.0000 -3209.5005 -3178.2552 369451.9076 -3209.5005 -3178.2552 LINE MINIMIZER BRACKET: DX 0.000375362 0.0003261 DU -1.04461 0.793003 DUDX -5716.31 -115.729 4748.8 PRESSURE: 1774 -3671.83 -64.1344 -50.856 -64.1344 -3704.42 -24.0172 -50.856 -24.0172 -2251.65 GPRESSURE: 1774 -3634.32 -59.5156 -49.8263 -61.2421 -3671.47 -26.9953 -51.2236 -22.637 -2229.79 ENERGY: 1774 2571.4072 3628.0641 5674.6158 6.6775 -91137.7991 2707.5878 0.0000 0.0000 0.0000 -76549.4467 0.0000 -76549.4467 -76549.4467 0.0000 -3209.3015 -3178.5249 369451.9076 -3209.3015 -3178.5249 LINE MINIMIZER BRACKET: DX 3.261e-05 0.00029349 DU -0.00938457 0.802387 DUDX -115.729 370.757 4748.8 PRESSURE: 1775 -3671.85 -64.1325 -50.9483 -64.1325 -3704.5 -24.0126 -50.9483 -24.0126 -2251.71 GPRESSURE: 1775 -3634.25 -59.524 -49.8963 -61.2472 -3671.43 -26.9737 -51.2867 -22.621 -2229.66 ENERGY: 1775 2571.4708 3628.0613 5674.6188 6.6775 -91137.8427 2707.5717 0.0000 0.0000 0.0000 -76549.4425 0.0000 -76549.4425 -76549.4425 0.0000 -3209.3537 -3178.4454 369451.9076 -3209.3537 -3178.4454 LINE MINIMIZER BRACKET: DX 9.1797e-06 0.00029349 DU -0.00418257 0.802387 DUDX 233.797 370.757 4748.8 PRESSURE: 1776 -3671.83 -64.1344 -50.856 -64.1344 -3704.42 -24.0172 -50.856 -24.0172 -2251.65 GPRESSURE: 1776 -3634.32 -59.5156 -49.8263 -61.2421 -3671.47 -26.9953 -51.2236 -22.6371 -2229.79 ENERGY: 1776 2571.4072 3628.0641 5674.6158 6.6775 -91137.7991 2707.5878 0.0000 0.0000 0.0000 -76549.4467 0.0000 -76549.4467 -76549.4467 0.0000 -3209.3015 -3178.5249 369451.9076 -3209.3015 -3178.5249 LINE MINIMIZER REDUCING GRADIENT FROM 12846.9 TO 12.8469 PRESSURE: 1777 -3651.87 -65.048 -53.4532 -65.048 -3687.41 -23.1607 -53.4532 -23.1607 -2221.94 GPRESSURE: 1777 -3636.75 -60.5304 -53.223 -61.8051 -3678.13 -28.3829 -55.0831 -24.3825 -2223.59 ENERGY: 1777 2563.0822 3627.2987 5674.4210 6.6747 -91136.0652 2708.5480 0.0000 0.0000 0.0000 -76556.0406 0.0000 -76556.0406 -76556.0406 0.0000 -3187.0724 -3179.4921 369451.9076 -3187.0724 -3179.4921 PRESSURE: 1778 -3633.61 -65.9441 -56.0545 -65.9441 -3672.12 -22.1916 -56.0545 -22.1916 -2193.85 GPRESSURE: 1778 -3639.26 -61.5645 -56.5716 -62.3793 -3684.87 -29.742 -58.8969 -26.1108 -2217.57 ENERGY: 1778 2558.3450 3627.8889 5674.2587 6.6753 -91134.3650 2709.8303 0.0000 0.0000 0.0000 -76557.3668 0.0000 -76557.3668 -76557.3668 0.0000 -3166.5275 -3180.5682 369451.9076 -3166.5275 -3180.5682 PRESSURE: 1779 -3602.03 -67.7909 -61.2627 -67.7909 -3646.67 -20.2008 -61.2627 -20.2008 -2142.68 GPRESSURE: 1779 -3644.35 -63.8042 -63.1618 -63.6922 -3698.57 -32.6368 -66.3749 -29.8006 -2206.16 ENERGY: 1779 2559.6031 3633.1449 5674.0317 6.6862 -91131.0373 2713.3594 0.0000 0.0000 0.0000 -76544.2119 0.0000 -76544.2119 -76544.2119 0.0000 -3130.4604 -3183.0259 369451.9076 -3130.4604 -3183.0259 LINE MINIMIZER BRACKET: DX 0.000724046 0.00144809 DU -1.32628 13.1549 DUDX -5508.43 1820.51 16456.1 PRESSURE: 1780 -3638.01 -65.7162 -55.3729 -65.7162 -3675.78 -22.4516 -55.3729 -22.4516 -2200.68 GPRESSURE: 1780 -3638.64 -61.2979 -55.707 -62.2283 -3683.2 -29.4145 -57.9195 -25.6892 -2219.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780 2559.1904 3627.6149 5674.2961 6.6748 -91134.7887 2709.4806 0.0000 0.0000 0.0000 -76557.5319 0.0000 -76557.5319 -76557.5319 0.0000 -3171.4936 -3180.2936 369451.9076 -3171.4936 -3180.2936 LINE MINIMIZER BRACKET: DX 0.000543593 0.000180454 DU -1.49133 0.165045 DUDX -5508.43 -5.28678 1820.51 LINE MINIMIZER REDUCING GRADIENT FROM 13762.5 TO 13.7625 PRESSURE: 1781 -3635.64 -67.2626 -51.1526 -67.2626 -3680.78 -12.6408 -51.1526 -12.6408 -2213.11 GPRESSURE: 1781 -3632.53 -64.4579 -51.8915 -64.7518 -3682.7 -18.6984 -55.1065 -15.3466 -2222.32 ENERGY: 1781 2565.0305 3630.2469 5674.1811 6.6892 -91151.2482 2711.2982 0.0000 0.0000 0.0000 -76563.8022 0.0000 -76563.8022 -76563.8022 0.0000 -3176.5064 -3179.1826 369451.9076 -3176.5064 -3179.1826 PRESSURE: 1782 -3635.03 -68.9275 -46.7899 -68.9275 -3687.51 -2.84085 -46.7899 -2.84085 -2227.09 GPRESSURE: 1782 -3626.67 -67.7243 -47.9561 -67.3735 -3682.38 -8.03233 -52.1634 -5.06069 -2225.75 ENERGY: 1782 2574.7891 3634.1395 5674.0951 6.7152 -91167.7010 2713.4482 0.0000 0.0000 0.0000 -76564.5140 0.0000 -76564.5140 -76564.5140 0.0000 -3183.2096 -3178.2662 369451.9076 -3183.2096 -3178.2662 PRESSURE: 1783 -3638.59 -72.1505 -37.7585 -72.1505 -3705.97 16.9971 -37.7585 16.9971 -2260.2 GPRESSURE: 1783 -3615.17 -74.1017 -39.8262 -72.4324 -3681.99 13.4216 -46.0034 15.6043 -2233.58 ENERGY: 1783 2606.0666 3645.7054 5674.0103 6.8017 -91200.4897 2718.7453 0.0000 0.0000 0.0000 -76549.1604 0.0000 -76549.1604 -76549.1604 0.0000 -3201.5868 -3176.9129 369451.9076 -3201.5868 -3176.9129 LINE MINIMIZER BRACKET: DX 0.00065568 0.00131136 DU -0.711742 15.3535 DUDX -5279.55 3203.81 20177.6 PRESSURE: 1784 -3635.1 -68.3273 -48.4455 -68.3273 -3684.82 -6.52352 -48.4455 -6.52352 -2221.7 GPRESSURE: 1784 -3628.88 -66.5276 -49.4513 -66.4187 -3682.5 -12.0357 -53.2872 -8.92043 -2224.46 ENERGY: 1784 2570.6862 3632.5383 5674.1238 6.7041 -91161.5865 2712.6063 0.0000 0.0000 0.0000 -76564.9278 0.0000 -76564.9278 -76564.9278 0.0000 -3180.5391 -3178.6159 369451.9076 -3180.5391 -3178.6159 LINE MINIMIZER BRACKET: DX 0.000410807 0.000244873 DU -1.12558 0.413837 DUDX -5279.55 35.4083 3203.81 PRESSURE: 1785 -3635.13 -68.2004 -48.7163 -68.2004 -3684.36 -7.14179 -48.7163 -7.14179 -2220.81 GPRESSURE: 1785 -3629.25 -66.3005 -49.6952 -66.2306 -3682.5 -12.7077 -53.4692 -9.56864 -2224.24 ENERGY: 1785 2570.0514 3632.2869 5674.1291 6.7024 -91160.5480 2712.4697 0.0000 0.0000 0.0000 -76564.9087 0.0000 -76564.9087 -76564.9087 0.0000 -3180.1010 -3178.6637 369451.9076 -3180.1010 -3178.6637 LINE MINIMIZER BRACKET: DX 4.10807e-05 0.000244873 DU -0.0191366 0.413837 DUDX -496.119 35.4083 3203.81 PRESSURE: 1786 -3635.09 -68.3114 -48.4708 -68.3114 -3684.77 -6.58263 -48.4708 -6.58263 -2221.6 GPRESSURE: 1786 -3628.91 -66.502 -49.4742 -66.3966 -3682.5 -12.1004 -53.3036 -8.98249 -2224.43 ENERGY: 1786 2570.6220 3632.5129 5674.1244 6.7040 -91161.4780 2712.5926 0.0000 0.0000 0.0000 -76564.9221 0.0000 -76564.9221 -76564.9221 0.0000 -3180.4901 -3178.6158 369451.9076 -3180.4901 -3178.6158 LINE MINIMIZER BRACKET: DX 4.10807e-06 0.000244873 DU -0.00564799 0.413837 DUDX -17.7445 35.4083 3203.81 PRESSURE: 1787 -3635.1 -68.3263 -48.4495 -68.3263 -3684.82 -6.53005 -48.4495 -6.53005 -2221.69 GPRESSURE: 1787 -3628.88 -66.5257 -49.4553 -66.4169 -3682.51 -12.043 -53.2904 -8.92704 -2224.46 ENERGY: 1787 2570.6797 3632.5357 5674.1239 6.7041 -91161.5757 2712.6050 0.0000 0.0000 0.0000 -76564.9272 0.0000 -76564.9272 -76564.9272 0.0000 -3180.5342 -3178.6158 369451.9076 -3180.5342 -3178.6158 LINE MINIMIZER BRACKET: DX 4.10807e-07 0.000244873 DU -0.000578688 0.413837 DUDX 30.091 35.4083 3203.81 PRESSURE: 1788 -3635.1 -68.3273 -48.4455 -68.3273 -3684.82 -6.52352 -48.4455 -6.52352 -2221.7 GPRESSURE: 1788 -3628.88 -66.5276 -49.4513 -66.4187 -3682.5 -12.0357 -53.2872 -8.92043 -2224.46 ENERGY: 1788 2570.6862 3632.5383 5674.1238 6.7041 -91161.5865 2712.6063 0.0000 0.0000 0.0000 -76564.9278 0.0000 -76564.9278 -76564.9278 0.0000 -3180.5391 -3178.6159 369451.9076 -3180.5391 -3178.6159 LINE MINIMIZER REDUCING GRADIENT FROM 15919.4 TO 15.9194 PRESSURE: 1789 -3639.79 -66.2848 -48.2113 -66.2848 -3682.5 -13.9861 -48.2113 -13.9861 -2220 GPRESSURE: 1789 -3625.85 -67.3136 -50.1846 -66.4588 -3671.91 -18.1931 -53.8588 -15.75 -2209.29 ENERGY: 1789 2576.9328 3634.9199 5674.0855 6.7360 -91178.0715 2713.9212 0.0000 0.0000 0.0000 -76571.4761 0.0000 -76571.4761 -76571.4761 0.0000 -3180.7607 -3169.0192 369451.9076 -3180.7607 -3169.0192 PRESSURE: 1790 -3646.28 -64.1712 -47.9084 -64.1712 -3682.05 -21.3609 -47.9084 -21.3609 -2220.34 GPRESSURE: 1790 -3622.81 -68.0647 -50.856 -66.4539 -3661.35 -24.3329 -54.3593 -22.5842 -2194.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790 2587.0546 3638.5452 5674.0759 6.7803 -91194.5624 2715.6268 0.0000 0.0000 0.0000 -76572.4796 0.0000 -76572.4796 -76572.4796 0.0000 -3182.8867 -3159.5049 369451.9076 -3182.8867 -3159.5049 PRESSURE: 1791 -3664.61 -59.9368 -47.0803 -59.9368 -3686.66 -35.8176 -47.0803 -35.8176 -2226.83 GPRESSURE: 1791 -3616.67 -69.6851 -51.9892 -66.5223 -3640.18 -36.5294 -55.1586 -36.2329 -2164.87 ENERGY: 1791 2618.9312 3649.5268 5674.1431 6.9062 -91227.4181 2720.2084 0.0000 0.0000 0.0000 -76557.7023 0.0000 -76557.7023 -76557.7023 0.0000 -3192.7004 -3140.5753 369451.9076 -3192.7004 -3140.5753 LINE MINIMIZER BRACKET: DX 0.000586213 0.00117243 DU -1.00356 14.7773 DUDX -6444.87 3030.16 21993.1 PRESSURE: 1792 -3644.01 -64.8647 -48.0188 -64.8647 -3681.96 -19.027 -48.0188 -19.027 -2220.01 GPRESSURE: 1792 -3623.79 -67.8381 -50.6524 -66.4702 -3664.69 -22.385 -54.2146 -20.411 -2199.1 ENERGY: 1792 2583.3994 3637.2517 5674.0759 6.7648 -91189.2853 2715.0394 0.0000 0.0000 0.0000 -76572.7542 0.0000 -76572.7542 -76572.7542 0.0000 -3181.9925 -3162.5275 369451.9076 -3181.9925 -3162.5275 LINE MINIMIZER BRACKET: DX 0.000398921 0.000187292 DU -1.2781 0.27454 DUDX -6444.87 2.70037 3030.16 LINE MINIMIZER REDUCING GRADIENT FROM 12744.6 TO 12.7446 PRESSURE: 1793 -3609 -64.1446 -48.7872 -64.1446 -3653.29 -15.7853 -48.7872 -15.7853 -2190.13 GPRESSURE: 1793 -3610.43 -67.9033 -51.4752 -66.6205 -3659.45 -19.4331 -53.7623 -19.0546 -2188.68 ENERGY: 1793 2575.4241 3634.5002 5673.9488 6.7775 -91185.1328 2715.7822 0.0000 0.0000 0.0000 -76578.7000 0.0000 -76578.7000 -76578.7000 0.0000 -3150.8057 -3152.8527 369451.9076 -3150.8057 -3152.8527 PRESSURE: 1794 -3575.44 -63.484 -49.4867 -63.484 -3626.08 -12.5215 -49.4867 -12.5215 -2161.8 GPRESSURE: 1794 -3596.99 -68.0399 -52.2359 -66.8307 -3654.12 -16.5034 -53.2391 -17.7329 -2178.32 ENERGY: 1794 2570.2005 3632.8550 5673.8472 6.7935 -91180.9488 2716.8412 0.0000 0.0000 0.0000 -76580.4114 0.0000 -76580.4114 -76580.4114 0.0000 -3121.1078 -3143.1439 369451.9076 -3121.1078 -3143.1439 PRESSURE: 1795 -3512.92 -62.1505 -50.8548 -62.1505 -3576.24 -5.89401 -50.8548 -5.89401 -2109.98 GPRESSURE: 1795 -3570.1 -68.3382 -53.7603 -67.281 -3643.38 -10.6851 -52.1547 -15.1489 -2157.99 ENERGY: 1795 2568.0050 3632.8877 5673.7202 6.8353 -91172.6774 2719.9068 0.0000 0.0000 0.0000 -76571.3225 0.0000 -76571.3225 -76571.3225 0.0000 -3066.3798 -3123.8230 369451.9076 -3066.3798 -3123.8230 LINE MINIMIZER BRACKET: DX 0.00063226 0.00126452 DU -1.71141 9.08893 DUDX -6119.09 504.979 13755.1 PRESSURE: 1796 -3578.75 -63.5364 -49.4292 -63.5364 -3628.73 -12.8516 -49.4292 -12.8516 -2164.57 GPRESSURE: 1796 -3598.35 -68.013 -52.1719 -66.7958 -3654.65 -16.7973 -53.3045 -17.8663 -2179.36 ENERGY: 1796 2570.5991 3632.9697 5673.8563 6.7917 -91181.3731 2716.7211 0.0000 0.0000 0.0000 -76580.4353 0.0000 -76580.4353 -76580.4353 0.0000 -3124.0153 -3144.1211 369451.9076 -3124.0153 -3144.1211 LINE MINIMIZER BRACKET: DX 0.000569034 6.3226e-05 DU -1.73528 0.0238762 DUDX -6119.09 -157.536 504.979 PRESSURE: 1797 -3578.26 -63.5259 -49.437 -63.5259 -3628.33 -12.8052 -49.437 -12.8052 -2164.16 GPRESSURE: 1797 -3598.15 -68.014 -52.1807 -66.7982 -3654.57 -16.7562 -53.2941 -17.8485 -2179.2 ENERGY: 1797 2570.5387 3632.9521 5673.8549 6.7920 -91181.3084 2716.7385 0.0000 0.0000 0.0000 -76580.4322 0.0000 -76580.4322 -76580.4322 0.0000 -3123.5841 -3143.9751 369451.9076 -3123.5841 -3143.9751 LINE MINIMIZER BRACKET: DX 0.000569034 9.30584e-06 DU -1.73528 0.00307963 DUDX -6119.09 -157.536 -60.0241 PRESSURE: 1798 -3578.75 -63.5364 -49.4292 -63.5364 -3628.73 -12.8516 -49.4292 -12.8516 -2164.57 GPRESSURE: 1798 -3598.35 -68.013 -52.1719 -66.7958 -3654.65 -16.7973 -53.3045 -17.8663 -2179.36 ENERGY: 1798 2570.5991 3632.9697 5673.8563 6.7917 -91181.3731 2716.7211 0.0000 0.0000 0.0000 -76580.4353 0.0000 -76580.4353 -76580.4353 0.0000 -3124.0153 -3144.1211 369451.9076 -3124.0153 -3144.1211 LINE MINIMIZER REDUCING GRADIENT FROM 10951.7 TO 10.9517 PRESSURE: 1799 -3570.54 -66.0563 -49.9799 -66.0563 -3614.89 -14.3283 -49.9799 -14.3283 -2152.77 GPRESSURE: 1799 -3604.06 -69.3195 -51.5137 -68.9143 -3653.39 -16.2877 -53.1356 -19.2265 -2179.6 ENERGY: 1799 2565.0179 3629.4120 5673.7124 6.7588 -91178.7031 2718.4133 0.0000 0.0000 0.0000 -76585.3887 0.0000 -76585.3887 -76585.3887 0.0000 -3112.7349 -3145.6801 369451.9076 -3112.7349 -3145.6801 PRESSURE: 1800 -3563.67 -68.6022 -50.4722 -68.6022 -3602.37 -15.7886 -50.4722 -15.7886 -2142.27 GPRESSURE: 1800 -3609.89 -70.6739 -50.8099 -71.0799 -3652.23 -15.7936 -52.9109 -20.6114 -2179.96 TIMING: 1800 CPU: 249.441, 0.141176/step Wall: 249.441, 0.141176/step, 0.0862743 hours remaining, 2583.882812 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 2562.2297 3626.8367 5673.5899 6.7297 -91176.0602 2720.3619 0.0000 0.0000 0.0000 -76586.3124 0.0000 -76586.3124 -76586.3124 0.0000 -3102.7687 -3147.3634 369451.9076 -3102.7687 -3147.3634 PRESSURE: 1801 -3553.81 -73.6074 -51.5033 -73.6074 -3581.06 -18.6686 -51.5033 -18.6686 -2125.25 GPRESSURE: 1801 -3621.82 -73.3754 -49.4842 -75.3926 -3650.04 -14.8761 -52.512 -23.4416 -2181.19 ENERGY: 1801 2565.0271 3624.6338 5673.4090 6.6827 -91170.7871 2725.0293 0.0000 0.0000 0.0000 -76576.0052 0.0000 -76576.0052 -76576.0052 0.0000 -3086.7044 -3151.0197 369451.9076 -3086.7044 -3151.0197 LINE MINIMIZER BRACKET: DX 0.000639149 0.0012783 DU -0.923641 10.3072 DUDX -4631.22 1686.75 14321.2 PRESSURE: 1802 -3565.36 -67.925 -50.341 -67.925 -3605.61 -15.3952 -50.341 -15.3952 -2144.97 GPRESSURE: 1802 -3608.27 -70.3133 -51.0011 -70.5051 -3652.53 -15.9245 -52.9711 -20.2347 -2179.85 ENERGY: 1802 2562.7058 3627.4336 5673.6208 6.7371 -91176.7579 2719.8119 0.0000 0.0000 0.0000 -76586.4487 0.0000 -76586.4487 -76586.4487 0.0000 -3105.3114 -3146.8860 369451.9076 -3105.3114 -3146.8860 LINE MINIMIZER BRACKET: DX 0.000467033 0.000172115 DU -1.06 0.136361 DUDX -4631.22 -14.2914 1686.75 PRESSURE: 1803 -3565.18 -67.9916 -50.3555 -67.9916 -3605.27 -15.437 -50.3555 -15.437 -2144.69 GPRESSURE: 1803 -3608.44 -70.3478 -50.9832 -70.5613 -3652.49 -15.9138 -52.9668 -20.2744 -2179.86 ENERGY: 1803 2562.6491 3627.3707 5673.6176 6.7364 -91176.6842 2719.8661 0.0000 0.0000 0.0000 -76586.4443 0.0000 -76586.4443 -76586.4443 0.0000 -3105.0488 -3146.9295 369451.9076 -3105.0488 -3146.9295 LINE MINIMIZER BRACKET: DX 0.000467033 1.72115e-05 DU -1.06 0.00439223 DUDX -4631.22 -14.2914 155.844 PRESSURE: 1804 -3565.34 -67.9292 -50.3444 -67.9292 -3605.57 -15.402 -50.3444 -15.402 -2144.94 GPRESSURE: 1804 -3608.29 -70.3142 -51.0013 -70.5082 -3652.52 -15.926 -52.9727 -20.2411 -2179.85 ENERGY: 1804 2562.7001 3627.4272 5673.6205 6.7371 -91176.7501 2719.8173 0.0000 0.0000 0.0000 -76586.4480 0.0000 -76586.4480 -76586.4480 0.0000 -3105.2847 -3146.8899 369451.9076 -3105.2847 -3146.8899 LINE MINIMIZER BRACKET: DX 0.000467033 1.72115e-06 DU -1.06 0.000758575 DUDX -4631.22 -14.2914 2.72834 LINE MINIMIZER REDUCING GRADIENT FROM 9827.32 TO 9.82732 PRESSURE: 1805 -3595.3 -67.1916 -49.4078 -67.1916 -3636.33 -17.8985 -49.4078 -17.8985 -2171.84 GPRESSURE: 1805 -3616.6 -67.517 -48.7057 -69.0264 -3659.19 -15.5864 -51.9327 -20.0713 -2188.43 ENERGY: 1805 2567.9009 3627.6819 5673.4502 6.7007 -91188.0646 2721.4151 0.0000 0.0000 0.0000 -76590.9158 0.0000 -76590.9158 -76590.9158 0.0000 -3134.4884 -3154.7406 369451.9076 -3134.4884 -3154.7406 PRESSURE: 1806 -3626.27 -66.4651 -48.4612 -66.4651 -3668.21 -20.383 -48.4612 -20.383 -2199.81 GPRESSURE: 1806 -3624.96 -64.7382 -46.3986 -67.5672 -3665.97 -15.2741 -50.8808 -19.9281 -2197.12 ENERGY: 1806 2575.4198 3628.7481 5673.2992 6.6740 -91199.4056 2723.2259 0.0000 0.0000 0.0000 -76592.0387 0.0000 -76592.0387 -76592.0387 0.0000 -3164.7647 -3162.6805 369451.9076 -3164.7647 -3162.6805 PRESSURE: 1807 -3691.71 -64.7825 -46.3645 -64.7825 -3735.35 -25.3305 -46.3645 -25.3305 -2259.05 GPRESSURE: 1807 -3642.23 -58.9829 -41.5906 -64.466 -3679.91 -14.7386 -48.5695 -19.7409 -2214.84 ENERGY: 1807 2597.4070 3633.3173 5673.0548 6.6494 -91222.3276 2727.4877 0.0000 0.0000 0.0000 -76584.4114 0.0000 -76584.4114 -76584.4114 0.0000 -3228.7030 -3178.9940 369451.9076 -3228.7030 -3178.9940 LINE MINIMIZER BRACKET: DX 0.000628821 0.00125764 DU -1.12293 7.62729 DUDX -4513.38 799.757 11426.9 PRESSURE: 1808 -3621.38 -66.5792 -48.6311 -66.5792 -3663.2 -19.9899 -48.6311 -19.9899 -2195.37 GPRESSURE: 1808 -3623.63 -65.1692 -46.7786 -67.7933 -3664.9 -15.3099 -51.067 -19.9385 -2195.72 ENERGY: 1808 2574.1054 3628.5301 5673.3213 6.6775 -91197.6229 2722.9319 0.0000 0.0000 0.0000 -76592.0567 0.0000 -76592.0567 -76592.0567 0.0000 -3159.9839 -3161.4173 369451.9076 -3159.9839 -3161.4173 LINE MINIMIZER BRACKET: DX 0.000531567 9.72535e-05 DU -1.14096 0.0180326 DUDX -4513.38 -21.8119 799.757 PRESSURE: 1809 -3621.88 -66.5662 -48.6181 -66.5662 -3663.71 -20.0266 -48.6181 -20.0266 -2195.82 GPRESSURE: 1809 -3623.77 -65.1239 -46.7452 -67.7694 -3665.02 -15.3035 -51.0524 -19.9348 -2195.87 ENERGY: 1809 2574.2344 3628.5510 5673.3190 6.6771 -91197.8112 2722.9611 0.0000 0.0000 0.0000 -76592.0686 0.0000 -76592.0686 -76592.0686 0.0000 -3160.4713 -3161.5541 369451.9076 -3160.4713 -3161.5541 LINE MINIMIZER BRACKET: DX 9.72535e-06 8.75282e-05 DU -0.0118353 0.029868 DUDX -21.8119 60.3483 799.757 PRESSURE: 1810 -3621.83 -66.567 -48.6199 -66.567 -3663.66 -20.0229 -48.6199 -20.0229 -2195.78 GPRESSURE: 1810 -3623.76 -65.1279 -46.7489 -67.7713 -3665.01 -15.304 -51.0544 -19.9351 -2195.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810 2574.2215 3628.5489 5673.3193 6.6772 -91197.7928 2722.9581 0.0000 0.0000 0.0000 -76592.0679 0.0000 -76592.0679 -76592.0679 0.0000 -3160.4231 -3161.5408 369451.9076 -3160.4231 -3161.5408 LINE MINIMIZER BRACKET: DX 9.72535e-07 8.75282e-05 DU -0.000664228 0.029868 DUDX 52.1299 60.3483 799.757 PRESSURE: 1811 -3621.88 -66.5662 -48.6181 -66.5662 -3663.71 -20.0266 -48.6181 -20.0266 -2195.82 GPRESSURE: 1811 -3623.77 -65.1239 -46.7452 -67.7694 -3665.02 -15.3035 -51.0524 -19.9348 -2195.87 ENERGY: 1811 2574.2344 3628.5510 5673.3190 6.6771 -91197.8112 2722.9611 0.0000 0.0000 0.0000 -76592.0686 0.0000 -76592.0686 -76592.0686 0.0000 -3160.4713 -3161.5541 369451.9076 -3160.4713 -3161.5541 LINE MINIMIZER REDUCING GRADIENT FROM 10789.3 TO 10.7893 PRESSURE: 1812 -3647.61 -67.4854 -52.6897 -67.4854 -3693.95 -20.8547 -52.6897 -20.8547 -2220.32 GPRESSURE: 1812 -3624.81 -64.1697 -49.2143 -67.4529 -3672.08 -15.6224 -53.8861 -20.0364 -2203.26 ENERGY: 1812 2578.4202 3628.9438 5673.1010 6.6595 -91208.2877 2724.7414 0.0000 0.0000 0.0000 -76596.4220 0.0000 -76596.4220 -76596.4220 0.0000 -3187.2929 -3166.7133 369451.9076 -3187.2929 -3166.7133 PRESSURE: 1813 -3674.57 -68.3274 -56.7332 -68.3274 -3725.37 -21.67 -56.7332 -21.67 -2246.04 GPRESSURE: 1813 -3626.08 -63.1531 -51.6534 -67.0748 -3679.3 -15.9599 -56.6942 -20.1641 -2210.85 ENERGY: 1813 2585.1440 3630.1701 5672.9020 6.6492 -91218.8637 2726.7541 0.0000 0.0000 0.0000 -76597.2443 0.0000 -76597.2443 -76597.2443 0.0000 -3215.3240 -3172.0758 369451.9076 -3215.3240 -3172.0758 PRESSURE: 1814 -3731.88 -70.0011 -64.5684 -70.0011 -3791.3 -23.3583 -64.5684 -23.3583 -2300.76 GPRESSURE: 1814 -3629.06 -61.1506 -56.2751 -66.3201 -3693.79 -16.8078 -62.063 -20.6015 -2226.28 ENERGY: 1814 2606.2098 3635.1259 5672.5612 6.6503 -91239.9636 2731.4783 0.0000 0.0000 0.0000 -76587.9382 0.0000 -76587.9382 -76587.9382 0.0000 -3274.6473 -3183.0432 369451.9076 -3274.6473 -3183.0432 LINE MINIMIZER BRACKET: DX 0.000570149 0.0011403 DU -0.82235 9.30615 DUDX -4476.64 1838.82 14481.9 PRESSURE: 1815 -3666.91 -68.0909 -55.5971 -68.0909 -3716.44 -21.4376 -55.5971 -21.4376 -2238.71 GPRESSURE: 1815 -3625.72 -63.4344 -50.9681 -67.1784 -3677.25 -15.858 -55.9052 -20.1215 -2208.7 ENERGY: 1815 2583.0040 3629.7424 5672.9558 6.6513 -91215.8938 2726.1666 0.0000 0.0000 0.0000 -76597.3737 0.0000 -76597.3737 -76597.3737 0.0000 -3207.3512 -3170.5553 369451.9076 -3207.3512 -3170.5553 LINE MINIMIZER BRACKET: DX 0.000410388 0.000159761 DU -0.951736 0.129386 DUDX -4476.64 68.8804 1838.82 PRESSURE: 1816 -3664.96 -68.0308 -55.3204 -68.0308 -3714.16 -21.3882 -55.3204 -21.3882 -2236.85 GPRESSURE: 1816 -3625.63 -63.5089 -50.8068 -67.2046 -3676.73 -15.8429 -55.7169 -20.1202 -2208.16 ENERGY: 1816 2582.4864 3629.6431 5672.9699 6.6520 -91215.1371 2726.0187 0.0000 0.0000 0.0000 -76597.3670 0.0000 -76597.3670 -76597.3670 0.0000 -3205.3237 -3170.1730 369451.9076 -3205.3237 -3170.1730 LINE MINIMIZER BRACKET: DX 4.10388e-05 0.000159761 DU -0.00666807 0.129386 DUDX -385.774 68.8804 1838.82 PRESSURE: 1817 -3666.6 -68.0887 -55.5573 -68.0887 -3716.1 -21.436 -55.5573 -21.436 -2238.42 GPRESSURE: 1817 -3625.69 -63.4521 -50.9456 -67.1893 -3677.17 -15.8614 -55.8785 -20.1267 -2208.61 ENERGY: 1817 2582.9261 3629.7273 5672.9579 6.6514 -91215.7723 2726.1445 0.0000 0.0000 0.0000 -76597.3650 0.0000 -76597.3650 -76597.3650 0.0000 -3207.0398 -3170.4891 369451.9076 -3207.0398 -3170.4891 LINE MINIMIZER BRACKET: DX 6.10896e-06 0.000159761 DU -0.00869349 0.129386 DUDX 1.18533 68.8804 1838.82 PRESSURE: 1818 -3666.91 -68.0909 -55.5971 -68.0909 -3716.44 -21.4376 -55.5971 -21.4376 -2238.71 GPRESSURE: 1818 -3625.72 -63.4344 -50.9681 -67.1784 -3677.25 -15.858 -55.9052 -20.1215 -2208.7 ENERGY: 1818 2583.0040 3629.7424 5672.9558 6.6513 -91215.8938 2726.1666 0.0000 0.0000 0.0000 -76597.3737 0.0000 -76597.3737 -76597.3737 0.0000 -3207.3512 -3170.5553 369451.9076 -3207.3512 -3170.5553 LINE MINIMIZER REDUCING GRADIENT FROM 9339.58 TO 9.33958 PRESSURE: 1819 -3664.1 -69.088 -54.4577 -69.088 -3709.66 -19.3479 -54.4577 -19.3479 -2231.18 GPRESSURE: 1819 -3629.7 -63.6361 -48.7884 -67.4326 -3679.27 -15.0256 -53.2452 -19.5821 -2211.04 ENERGY: 1819 2577.4483 3628.2266 5672.7654 6.6550 -91214.3602 2727.6275 0.0000 0.0000 0.0000 -76601.6374 0.0000 -76601.6374 -76601.6374 0.0000 -3201.6467 -3173.3358 369451.9076 -3201.6467 -3173.3358 PRESSURE: 1820 -3662.3 -70.0333 -53.2874 -70.0333 -3703.84 -17.2555 -53.2874 -17.2555 -2224.62 GPRESSURE: 1820 -3633.82 -63.8075 -46.591 -67.6585 -3681.35 -14.2251 -50.5671 -19.0891 -2213.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820 2573.5019 3627.4125 5672.5910 6.6604 -91212.9176 2729.2841 0.0000 0.0000 0.0000 -76603.4677 0.0000 -76603.4677 -76603.4677 0.0000 -3196.9213 -3176.2068 369451.9076 -3196.9213 -3176.2068 PRESSURE: 1821 -3661.26 -71.8949 -50.9792 -71.8949 -3694.53 -13.0776 -50.9792 -13.0776 -2214.28 GPRESSURE: 1821 -3641.98 -64.194 -42.2775 -68.1448 -3685.16 -12.733 -45.2817 -18.2482 -2218.38 ENERGY: 1821 2570.4428 3627.8888 5672.2902 6.6765 -91209.9366 2733.1857 0.0000 0.0000 0.0000 -76599.4525 0.0000 -76599.4525 -76599.4525 0.0000 -3190.0225 -3181.8391 369451.9076 -3190.0225 -3181.8391 LINE MINIMIZER BRACKET: DX 0.000591681 0.00118336 DU -1.83029 4.01517 DUDX -5109.25 -876.671 7598.73 PRESSURE: 1822 -3662 -70.2319 -53.0406 -70.2319 -3702.71 -16.8543 -53.0406 -16.8543 -2223.41 GPRESSURE: 1822 -3634.63 -63.8484 -46.136 -67.7112 -3681.73 -14.0944 -50.0125 -19.0217 -2213.97 ENERGY: 1822 2572.8909 3627.3322 5672.5572 6.6617 -91212.6032 2729.6485 0.0000 0.0000 0.0000 -76603.5127 0.0000 -76603.5127 -76603.5127 0.0000 -3196.0413 -3176.7768 369451.9076 -3196.0413 -3176.7768 LINE MINIMIZER BRACKET: DX 0.000121486 0.00106188 DU -0.0450191 4.06019 DUDX -876.671 -7.21646 7598.73 LINE MINIMIZER REDUCING GRADIENT FROM 8544.54 TO 8.54454 PRESSURE: 1823 -3645.64 -69.5778 -55.636 -69.5778 -3688.16 -17.553 -55.636 -17.553 -2209.58 GPRESSURE: 1823 -3631.79 -63.7956 -50.7981 -67.9012 -3677.26 -14.6394 -53.6628 -19.7472 -2207.64 ENERGY: 1823 2569.1190 3626.9561 5672.3924 6.6736 -91213.1546 2730.4677 0.0000 0.0000 0.0000 -76607.5457 0.0000 -76607.5457 -76607.5457 0.0000 -3181.1279 -3172.2298 369451.9076 -3181.1279 -3172.2298 PRESSURE: 1824 -3630.02 -68.9472 -58.1977 -68.9472 -3674.34 -18.2353 -58.1977 -18.2353 -2196.44 GPRESSURE: 1824 -3628.93 -63.7618 -55.4259 -68.1101 -3672.73 -15.1906 -57.2731 -20.4768 -2201.27 ENERGY: 1824 2566.6277 3627.1061 5672.2419 6.6907 -91213.6794 2731.4508 0.0000 0.0000 0.0000 -76609.5623 0.0000 -76609.5623 -76609.5623 0.0000 -3166.9343 -3167.6447 369451.9076 -3166.9343 -3167.6447 PRESSURE: 1825 -3601 -67.8203 -63.238 -67.8203 -3649.09 -19.6056 -63.238 -19.6056 -2172.57 GPRESSURE: 1825 -3623.14 -63.8128 -64.5911 -68.6445 -3663.73 -16.3573 -64.4218 -22.0183 -2188.77 ENERGY: 1825 2565.4848 3628.9841 5671.9837 6.7405 -91214.8249 2733.9098 0.0000 0.0000 0.0000 -76607.7220 0.0000 -76607.7220 -76607.7220 0.0000 -3140.8883 -3158.5491 369451.9076 -3140.8883 -3158.5491 LINE MINIMIZER BRACKET: DX 0.000588112 0.00117622 DU -2.01661 1.8403 DUDX -5181 -1817.74 4909.92 PRESSURE: 1826 -3621.89 -68.6273 -59.5529 -68.6273 -3667.24 -18.5917 -59.5529 -18.5917 -2189.68 GPRESSURE: 1826 -3627.34 -63.7584 -57.8894 -68.24 -3670.3 -15.4851 -59.1948 -20.8703 -2197.85 ENERGY: 1826 2565.8176 3627.4040 5672.1669 6.7020 -91213.9503 2732.0469 0.0000 0.0000 0.0000 -76609.8128 0.0000 -76609.8128 -76609.8128 0.0000 -3159.6031 -3165.1658 369451.9076 -3159.6031 -3165.1658 LINE MINIMIZER BRACKET: DX 0.000316066 0.000860158 DU -0.250548 2.09084 DUDX -1817.74 -10.3121 4909.92 PRESSURE: 1827 -3619.74 -68.5406 -59.913 -68.5406 -3665.35 -18.6786 -59.913 -18.6786 -2187.9 GPRESSURE: 1827 -3626.93 -63.7591 -58.5516 -68.2761 -3669.64 -15.5557 -59.707 -20.9673 -2196.94 ENERGY: 1827 2565.6611 3627.5114 5672.1472 6.7053 -91214.0378 2732.2174 0.0000 0.0000 0.0000 -76609.7954 0.0000 -76609.7954 -76609.7954 0.0000 -3157.6597 -3164.5050 369451.9076 -3157.6597 -3164.5050 LINE MINIMIZER BRACKET: DX 0.000316066 8.60158e-05 DU -0.250548 0.0174713 DUDX -1817.74 -10.3121 481.671 PRESSURE: 1828 -3621.68 -68.6166 -59.5887 -68.6166 -3667.05 -18.6004 -59.5887 -18.6004 -2189.5 GPRESSURE: 1828 -3627.3 -63.7566 -57.9553 -68.242 -3670.24 -15.4919 -59.2458 -20.88 -2197.76 ENERGY: 1828 2565.8007 3627.4143 5672.1649 6.7023 -91213.9594 2732.0638 0.0000 0.0000 0.0000 -76609.8134 0.0000 -76609.8134 -76609.8134 0.0000 -3159.4085 -3165.1003 369451.9076 -3159.4085 -3165.1003 LINE MINIMIZER BRACKET: DX 8.60158e-06 7.74142e-05 DU -0.000597616 0.0180689 DUDX -10.3121 38.877 481.671 PRESSURE: 1829 -3621.72 -68.6182 -59.5829 -68.6182 -3667.08 -18.5985 -59.5829 -18.5985 -2189.53 GPRESSURE: 1829 -3627.31 -63.7567 -57.9441 -68.2414 -3670.25 -15.4903 -59.2373 -20.8779 -2197.78 ENERGY: 1829 2565.8037 3627.4124 5672.1653 6.7023 -91213.9585 2732.0608 0.0000 0.0000 0.0000 -76609.8141 0.0000 -76609.8141 -76609.8141 0.0000 -3159.4441 -3165.1128 369451.9076 -3159.4441 -3165.1128 LINE MINIMIZER BRACKET: DX 7.05848e-06 1.5431e-06 DU -0.00120892 0.000611307 DUDX -10.3121 30.0499 38.877 PRESSURE: 1830 -3621.73 -68.619 -59.5799 -68.619 -3667.1 -18.5977 -59.5799 -18.5977 -2189.55 GPRESSURE: 1830 -3627.31 -63.7567 -57.9386 -68.2411 -3670.26 -15.4897 -59.233 -20.877 -2197.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830 2565.8051 3627.4116 5672.1654 6.7022 -91213.9579 2732.0594 0.0000 0.0000 0.0000 -76609.8142 0.0000 -76609.8142 -76609.8142 0.0000 -3159.4602 -3165.1184 369451.9076 -3159.4602 -3165.1184 LINE MINIMIZER BRACKET: DX 6.35263e-06 7.05848e-07 DU -0.00132158 0.000112655 DUDX -10.3121 26.0131 30.0499 PRESSURE: 1831 -3621.75 -68.6191 -59.5769 -68.6191 -3667.11 -18.5967 -59.5769 -18.5967 -2189.56 GPRESSURE: 1831 -3627.32 -63.7563 -57.9334 -68.2403 -3670.26 -15.4887 -59.2288 -20.8759 -2197.79 ENERGY: 1831 2565.8063 3627.4108 5672.1656 6.7022 -91213.9568 2732.0581 0.0000 0.0000 0.0000 -76609.8137 0.0000 -76609.8137 -76609.8137 0.0000 -3159.4741 -3165.1228 369451.9076 -3159.4741 -3165.1228 LINE MINIMIZER BRACKET: DX 6.35263e-07 7.05848e-07 DU -0.000460186 0.000112655 DUDX 22.378 26.0131 30.0499 PRESSURE: 1832 -3621.73 -68.619 -59.5799 -68.619 -3667.1 -18.5977 -59.5799 -18.5977 -2189.55 GPRESSURE: 1832 -3627.31 -63.7567 -57.9386 -68.2411 -3670.26 -15.4897 -59.233 -20.877 -2197.79 ENERGY: 1832 2565.8051 3627.4116 5672.1654 6.7022 -91213.9579 2732.0594 0.0000 0.0000 0.0000 -76609.8142 0.0000 -76609.8142 -76609.8142 0.0000 -3159.4602 -3165.1184 369451.9076 -3159.4602 -3165.1184 LINE MINIMIZER REDUCING GRADIENT FROM 10274.9 TO 10.2749 PRESSURE: 1833 -3622 -67.8103 -53.2409 -67.8103 -3669.84 -16.3641 -53.2409 -16.3641 -2195.87 GPRESSURE: 1833 -3624.43 -64.2216 -53.769 -68.1128 -3669.45 -13.3955 -52.9826 -19.0724 -2196.92 ENERGY: 1833 2569.4721 3629.1303 5672.0228 6.7332 -91224.5587 2733.6766 0.0000 0.0000 0.0000 -76613.5237 0.0000 -76613.5237 -76613.5237 0.0000 -3162.5708 -3163.5974 369451.9076 -3162.5708 -3163.5974 PRESSURE: 1834 -3623.32 -67.0043 -46.7746 -67.0043 -3673.39 -14.1367 -46.7746 -14.1367 -2203.35 GPRESSURE: 1834 -3621.77 -64.705 -49.4647 -67.9968 -3668.59 -11.3184 -46.605 -17.2919 -2196.37 ENERGY: 1834 2575.5005 3631.5032 5671.8946 6.7714 -91235.1893 2735.4806 0.0000 0.0000 0.0000 -76614.0391 0.0000 -76614.0391 -76614.0391 0.0000 -3166.6865 -3162.2409 369451.9076 -3166.6865 -3162.2409 PRESSURE: 1835 -3629.02 -65.1364 -33.597 -65.1364 -3683.31 -9.80793 -33.597 -9.80793 -2221.14 GPRESSURE: 1835 -3617.05 -65.468 -40.6147 -67.5528 -3667.09 -7.33719 -33.6127 -13.9094 -2195.64 ENERGY: 1835 2594.6472 3638.2141 5671.6815 6.8690 -91256.4353 2739.6519 0.0000 0.0000 0.0000 -76605.3716 0.0000 -76605.3716 -76605.3716 0.0000 -3177.8211 -3159.9271 369451.9076 -3177.8211 -3159.9271 LINE MINIMIZER BRACKET: DX 0.000514382 0.00102876 DU -0.515379 8.66748 DUDX -4031.05 2217.02 14731.5 PRESSURE: 1836 -3622.76 -67.2912 -49.0139 -67.2912 -3672.04 -14.9085 -49.0139 -14.9085 -2200.63 GPRESSURE: 1836 -3622.67 -64.5437 -50.9584 -68.0434 -3668.86 -12.0333 -48.8115 -17.9058 -2196.51 ENERGY: 1836 2573.1578 3630.6121 5671.9371 6.7574 -91231.5148 2734.8382 0.0000 0.0000 0.0000 -76614.2120 0.0000 -76614.2120 -76614.2120 0.0000 -3165.1449 -3162.6784 369451.9076 -3165.1449 -3162.6784 LINE MINIMIZER BRACKET: DX 0.000337245 0.000177137 DU -0.688295 0.172916 DUDX -4031.05 64.8039 2217.02 PRESSURE: 1837 -3622.66 -67.3378 -49.4249 -67.3378 -3671.8 -15.0562 -49.4249 -15.0562 -2200.15 GPRESSURE: 1837 -3622.84 -64.5065 -51.2284 -68.0452 -3668.92 -12.1722 -49.2171 -18.0239 -2196.56 ENERGY: 1837 2572.7436 3630.4513 5671.9454 6.7549 -91230.8225 2734.7184 0.0000 0.0000 0.0000 -76614.2089 0.0000 -76614.2089 -76614.2089 0.0000 -3164.8722 -3162.7711 369451.9076 -3164.8722 -3162.7711 LINE MINIMIZER BRACKET: DX 3.37245e-05 0.000177137 DU -0.00310216 0.172916 DUDX -344.862 64.8039 2217.02 PRESSURE: 1838 -3622.73 -67.3053 -49.099 -67.3053 -3671.99 -14.9397 -49.099 -14.9397 -2200.53 GPRESSURE: 1838 -3622.69 -64.5402 -51.0142 -68.0481 -3668.87 -12.0627 -48.8953 -17.9313 -2196.51 ENERGY: 1838 2573.0714 3630.5787 5671.9388 6.7569 -91231.3651 2734.8134 0.0000 0.0000 0.0000 -76614.2059 0.0000 -76614.2059 -76614.2059 0.0000 -3165.0813 -3162.6907 369451.9076 -3165.0813 -3162.6907 LINE MINIMIZER BRACKET: DX 6.96948e-06 0.000177137 DU -0.00611049 0.172916 DUDX -19.8716 64.8039 2217.02 PRESSURE: 1839 -3622.76 -67.2923 -49.0229 -67.2923 -3672.04 -14.9115 -49.0229 -14.9115 -2200.62 GPRESSURE: 1839 -3622.67 -64.5431 -50.9645 -68.0435 -3668.86 -12.0361 -48.8205 -17.9082 -2196.51 ENERGY: 1839 2573.1492 3630.6088 5671.9373 6.7574 -91231.4998 2734.8357 0.0000 0.0000 0.0000 -76614.2115 0.0000 -76614.2115 -76614.2115 0.0000 -3165.1386 -3162.6797 369451.9076 -3165.1386 -3162.6797 LINE MINIMIZER BRACKET: DX 6.96948e-07 0.000177137 DU -0.000539126 0.172916 DUDX 56.3369 64.8039 2217.02 PRESSURE: 1840 -3622.76 -67.2912 -49.0139 -67.2912 -3672.04 -14.9085 -49.0139 -14.9085 -2200.63 GPRESSURE: 1840 -3622.67 -64.5437 -50.9584 -68.0434 -3668.86 -12.0333 -48.8115 -17.9058 -2196.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840 2573.1578 3630.6121 5671.9371 6.7574 -91231.5148 2734.8382 0.0000 0.0000 0.0000 -76614.2120 0.0000 -76614.2120 -76614.2120 0.0000 -3165.1449 -3162.6784 369451.9076 -3165.1449 -3162.6784 LINE MINIMIZER REDUCING GRADIENT FROM 9379.04 TO 9.37904 PRESSURE: 1841 -3627.75 -65.9536 -52.2522 -65.9536 -3670.06 -12.6717 -52.2522 -12.6717 -2200.58 GPRESSURE: 1841 -3621.25 -63.9072 -54.6073 -66.6704 -3663.51 -11.2734 -50.5759 -17.335 -2190.76 ENERGY: 1841 2577.0161 3631.9235 5671.8629 6.7713 -91242.1461 2736.6386 0.0000 0.0000 0.0000 -76617.9337 0.0000 -76617.9337 -76617.9337 0.0000 -3166.1276 -3158.5070 369451.9076 -3166.1276 -3158.5070 PRESSURE: 1842 -3633.61 -64.6824 -55.4592 -64.6824 -3669.03 -10.4148 -55.4592 -10.4148 -2201.33 GPRESSURE: 1842 -3619.93 -63.3309 -58.2299 -65.3547 -3658.27 -10.5009 -52.3139 -16.7666 -2185.05 ENERGY: 1842 2582.5455 3633.8837 5671.8034 6.7891 -91252.8039 2738.5935 0.0000 0.0000 0.0000 -76619.1887 0.0000 -76619.1887 -76619.1887 0.0000 -3167.9910 -3154.4151 369451.9076 -3167.9910 -3154.4151 PRESSURE: 1843 -3647.78 -62.0558 -61.6377 -62.0558 -3669.48 -5.91811 -61.6377 -5.91811 -2205.38 GPRESSURE: 1843 -3617.33 -62.0657 -65.2741 -62.5989 -3647.77 -9.0275 -55.5665 -15.7209 -2173.84 ENERGY: 1843 2598.6224 3639.7512 5671.7284 6.8365 -91274.0592 2742.9685 0.0000 0.0000 0.0000 -76614.1521 0.0000 -76614.1521 -76614.1521 0.0000 -3174.2135 -3146.3149 369451.9076 -3174.2135 -3146.3149 LINE MINIMIZER BRACKET: DX 0.000526557 0.00105311 DU -1.25503 5.0366 DUDX -4662.96 56.2423 9507.98 PRESSURE: 1844 -3632.97 -64.8002 -55.142 -64.8002 -3669.09 -10.6303 -55.142 -10.6303 -2201.21 GPRESSURE: 1844 -3620.04 -63.38 -57.8707 -65.4766 -3658.78 -10.567 -52.1428 -16.811 -2185.61 ENERGY: 1844 2581.9173 3633.6585 5671.8087 6.7872 -91251.7292 2738.3910 0.0000 0.0000 0.0000 -76619.1665 0.0000 -76619.1665 -76619.1665 0.0000 -3167.7570 -3154.8124 369451.9076 -3167.7570 -3154.8124 LINE MINIMIZER BRACKET: DX 5.26557e-05 0.00105311 DU -0.0221767 5.0366 DUDX -415.884 56.2423 9507.98 PRESSURE: 1845 -3633.56 -64.691 -55.4328 -64.691 -3669.04 -10.4362 -55.4328 -10.4362 -2201.32 GPRESSURE: 1845 -3619.95 -63.3329 -58.1988 -65.3635 -3658.32 -10.5072 -52.3021 -16.7708 -2185.11 ENERGY: 1845 2582.4819 3633.8609 5671.8039 6.7889 -91252.7017 2738.5731 0.0000 0.0000 0.0000 -76619.1930 0.0000 -76619.1930 -76619.1930 0.0000 -3167.9728 -3154.4605 369451.9076 -3167.9728 -3154.4605 LINE MINIMIZER BRACKET: DX 4.73901e-05 5.26557e-06 DU -0.0264159 0.00423919 DUDX -415.884 9.03846 56.2423 LINE MINIMIZER REDUCING GRADIENT FROM 6967.66 TO 6.96766 PRESSURE: 1846 -3612.08 -63.3955 -53.8681 -63.3955 -3648.74 -10.9266 -53.8681 -10.9266 -2182.62 GPRESSURE: 1846 -3615.47 -61.5691 -56.4928 -63.5094 -3653.73 -11.8374 -51.0259 -18.4053 -2182.72 ENERGY: 1846 2576.3489 3632.2591 5671.7212 6.7705 -91249.1191 2739.5565 0.0000 0.0000 0.0000 -76622.4629 0.0000 -76622.4629 -76622.4629 0.0000 -3147.8141 -3150.6417 369451.9076 -3147.8141 -3150.6417 PRESSURE: 1847 -3591.12 -62.1042 -52.3445 -62.1042 -3629.02 -11.4613 -52.3445 -11.4613 -2164.54 GPRESSURE: 1847 -3610.94 -59.8087 -54.8092 -61.6545 -3649.14 -13.2278 -49.7737 -20.1091 -2180.41 ENERGY: 1847 2571.2706 3631.1070 5671.6498 6.7541 -91245.5164 2740.6434 0.0000 0.0000 0.0000 -76624.0916 0.0000 -76624.0916 -76624.0916 0.0000 -3128.2271 -3146.8285 369451.9076 -3128.2271 -3146.8285 PRESSURE: 1848 -3551.18 -59.5579 -49.3729 -59.5579 -3591.5 -12.4511 -49.3729 -12.4511 -2130.14 GPRESSURE: 1848 -3602.18 -56.3202 -51.4602 -57.963 -3640.12 -15.9736 -47.2795 -23.5061 -2175.88 ENERGY: 1848 2564.2728 3630.1531 5671.5409 6.7270 -91238.4177 2743.1293 0.0000 0.0000 0.0000 -76622.5946 0.0000 -76622.5946 -76622.5946 0.0000 -3090.9416 -3139.3948 369451.9076 -3090.9416 -3139.3948 LINE MINIMIZER BRACKET: DX 0.00058394 0.00116788 DU -1.62867 1.49696 DUDX -4198.35 -1430.37 4103.05 PRESSURE: 1849 -3580.3 -61.4574 -51.5387 -61.4574 -3618.84 -11.7285 -51.5387 -11.7285 -2155.22 GPRESSURE: 1849 -3608.57 -58.9123 -53.9087 -60.7081 -3646.7 -13.9517 -49.1011 -21.0009 -2179.18 ENERGY: 1849 2569.0166 3630.6806 5671.6167 6.7462 -91243.6013 2741.2585 0.0000 0.0000 0.0000 -76624.2826 0.0000 -76624.2826 -76624.2826 0.0000 -3118.1198 -3144.8139 369451.9076 -3118.1198 -3144.8139 LINE MINIMIZER BRACKET: DX 0.000307966 0.000859914 DU -0.19109 1.68805 DUDX -1430.37 28.9929 4103.05 PRESSURE: 1850 -3581.39 -61.5272 -51.6207 -61.5272 -3619.85 -11.6975 -51.6207 -11.6975 -2156.15 GPRESSURE: 1850 -3608.81 -59.0066 -54.0001 -60.808 -3646.94 -13.8745 -49.1701 -20.9072 -2179.31 TIMING: 1850 CPU: 256.366, 0.138513/step Wall: 256.366, 0.138513/step, 0.0827233 hours remaining, 2583.656250 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: 1850 2569.2288 3630.7176 5671.6199 6.7469 -91243.7983 2741.1957 0.0000 0.0000 0.0000 -76624.2893 0.0000 -76624.2893 -76624.2893 0.0000 -3119.1289 -3145.0211 369451.9076 -3119.1289 -3145.0211 LINE MINIMIZER BRACKET: DX 0.000277169 3.07966e-05 DU -0.197776 0.00668667 DUDX -1430.37 -116.955 28.9929 PRESSURE: 1851 -3581.19 -61.5118 -51.6088 -61.5118 -3619.67 -11.706 -51.6088 -11.706 -2155.99 GPRESSURE: 1851 -3608.77 -58.9868 -53.9864 -60.7872 -3646.9 -13.8911 -49.1606 -20.9266 -2179.28 ENERGY: 1851 2569.1915 3630.7110 5671.6193 6.7468 -91243.7621 2741.2067 0.0000 0.0000 0.0000 -76624.2868 0.0000 -76624.2868 -76624.2868 0.0000 -3118.9504 -3144.9830 369451.9076 -3118.9504 -3144.9830 LINE MINIMIZER BRACKET: DX 0.000277169 5.39067e-06 DU -0.197776 0.00253376 DUDX -1430.37 -116.955 -91.3777 PRESSURE: 1852 -3581.39 -61.5272 -51.6207 -61.5272 -3619.85 -11.6975 -51.6207 -11.6975 -2156.15 GPRESSURE: 1852 -3608.81 -59.0066 -54.0001 -60.808 -3646.94 -13.8745 -49.1701 -20.9072 -2179.31 ENERGY: 1852 2569.2288 3630.7176 5671.6199 6.7469 -91243.7983 2741.1957 0.0000 0.0000 0.0000 -76624.2893 0.0000 -76624.2893 -76624.2893 0.0000 -3119.1289 -3145.0211 369451.9076 -3119.1289 -3145.0211 LINE MINIMIZER REDUCING GRADIENT FROM 7738.47 TO 7.73847 PRESSURE: 1853 -3579.32 -63.2827 -52.7456 -63.2827 -3616.71 -11.4256 -52.7456 -11.4256 -2154.19 GPRESSURE: 1853 -3610.78 -62.2441 -55.703 -63.3822 -3647.36 -13.2023 -51.5266 -19.5107 -2181.67 ENERGY: 1853 2567.3576 3629.3446 5671.5148 6.7102 -91244.9107 2742.4422 0.0000 0.0000 0.0000 -76627.5413 0.0000 -76627.5413 -76627.5413 0.0000 -3116.7422 -3146.6063 369451.9076 -3116.7422 -3146.6063 PRESSURE: 1854 -3577.75 -65.071 -53.8838 -65.071 -3614.17 -11.2067 -53.8838 -11.2067 -2152.85 GPRESSURE: 1854 -3612.71 -65.5164 -57.4216 -65.981 -3647.79 -12.6101 -53.8981 -18.194 -2184.1 ENERGY: 1854 2566.7201 3628.4243 5671.4219 6.6784 -91245.9613 2743.7887 0.0000 0.0000 0.0000 -76628.9280 0.0000 -76628.9280 -76628.9280 0.0000 -3114.9240 -3148.1998 369451.9076 -3114.9240 -3148.1998 PRESSURE: 1855 -3576.37 -68.5722 -55.8682 -68.5722 -3610.98 -10.8381 -55.8682 -10.8381 -2152.29 GPRESSURE: 1855 -3616.72 -71.983 -60.564 -71.0975 -3648.81 -11.5835 -58.3543 -15.7205 -2189.42 ENERGY: 1855 2569.1432 3627.9438 5671.2723 6.6295 -91248.0895 2746.7822 0.0000 0.0000 0.0000 -76626.3183 0.0000 -76626.3183 -76626.3183 0.0000 -3113.2150 -3151.6487 369451.9076 -3113.2150 -3151.6487 LINE MINIMIZER BRACKET: DX 0.000528282 0.00105656 DU -1.38673 2.60969 DUDX -4332.97 -927.653 5883.87 PRESSURE: 1856 -3577.45 -65.5703 -54.1505 -65.5703 -3613.59 -11.1521 -54.1505 -11.1521 -2152.63 GPRESSURE: 1856 -3613.28 -66.4194 -57.8465 -66.7016 -3647.92 -12.459 -54.5012 -17.8453 -2184.82 ENERGY: 1856 2566.7603 3628.2518 5671.3986 6.6705 -91246.2674 2744.1737 0.0000 0.0000 0.0000 -76629.0125 0.0000 -76629.0125 -76629.0125 0.0000 -3114.5578 -3148.6696 369451.9076 -3114.5578 -3148.6696 LINE MINIMIZER BRACKET: DX 0.000144236 0.000912327 DU -0.0844931 2.69419 DUDX -927.653 2.17667 5883.87 LINE MINIMIZER REDUCING GRADIENT FROM 9523.64 TO 9.52364 PRESSURE: 1857 -3598.35 -62.3265 -51.3788 -62.3265 -3636.23 -12.8493 -51.3788 -12.8493 -2167.81 GPRESSURE: 1857 -3616.67 -64.7098 -55.2597 -63.3536 -3654.37 -13.3903 -51.7468 -17.3917 -2185.54 ENERGY: 1857 2570.8152 3628.2381 5671.2895 6.6407 -91255.3933 2745.9619 0.0000 0.0000 0.0000 -76632.4479 0.0000 -76632.4479 -76632.4479 0.0000 -3134.1309 -3152.1928 369451.9076 -3134.1309 -3152.1928 PRESSURE: 1858 -3619.91 -59.0161 -48.5047 -59.0161 -3659.59 -14.6181 -48.5047 -14.6181 -2183.76 GPRESSURE: 1858 -3620.04 -62.9282 -52.5734 -59.934 -3660.84 -14.4123 -48.8985 -17.0317 -2186.33 ENERGY: 1858 2576.2478 3628.7211 5671.1935 6.6167 -91264.4729 2747.8659 0.0000 0.0000 0.0000 -76633.8279 0.0000 -76633.8279 -76633.8279 0.0000 -3154.4171 -3155.7389 369451.9076 -3154.4171 -3155.7389 PRESSURE: 1859 -3665.3 -52.4772 -42.6988 -52.4772 -3708.8 -18.3213 -42.6988 -18.3213 -2218.04 GPRESSURE: 1859 -3626.99 -59.4432 -47.1787 -53.1679 -3674.19 -16.6816 -43.1619 -16.5395 -2188.28 ENERGY: 1859 2591.2486 3631.1770 5671.0411 6.5861 -91282.7337 2752.0226 0.0000 0.0000 0.0000 -76630.6584 0.0000 -76630.6584 -76630.6584 0.0000 -3197.3799 -3163.1512 369451.9076 -3197.3799 -3163.1512 LINE MINIMIZER BRACKET: DX 0.00046285 0.0009257 DU -1.38001 3.16956 DUDX -5200.13 -874.977 7782.76 PRESSURE: 1860 -3624.39 -58.345 -47.9329 -58.345 -3664.45 -14.9746 -47.9329 -14.9746 -2187.11 GPRESSURE: 1860 -3620.74 -62.5689 -52.041 -59.2413 -3662.18 -14.619 -48.3328 -16.9573 -2186.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860 2577.5223 3628.8802 5671.1756 6.6125 -91266.3292 2748.2676 0.0000 0.0000 0.0000 -76633.8709 0.0000 -76633.8709 -76633.8709 0.0000 -3158.6479 -3156.4790 369451.9076 -3158.6479 -3156.4790 LINE MINIMIZER BRACKET: DX 9.42054e-05 0.000831495 DU -0.0429649 3.21253 DUDX -874.977 5.5771 7782.76 LINE MINIMIZER REDUCING GRADIENT FROM 8148.2 TO 8.1482 PRESSURE: 1861 -3639.94 -59.8011 -48.6789 -59.8011 -3678.43 -15.2 -48.6789 -15.2 -2201.34 GPRESSURE: 1861 -3622.06 -62.7836 -51.9714 -58.6103 -3662.44 -15.0336 -48.2098 -16.7864 -2189.9 ENERGY: 1861 2579.6600 3628.9030 5671.0343 6.6031 -91272.7912 2749.4641 0.0000 0.0000 0.0000 -76637.1267 0.0000 -76637.1267 -76637.1267 0.0000 -3173.2358 -3158.1338 369451.9076 -3173.2358 -3158.1338 PRESSURE: 1862 -3656.18 -61.2806 -49.4463 -61.2806 -3693.02 -15.4531 -49.4463 -15.4531 -2216.21 GPRESSURE: 1862 -3623.46 -63.0186 -51.9232 -57.9983 -3662.69 -15.4747 -48.1104 -16.6503 -2193.35 ENERGY: 1862 2582.8706 3629.3132 5670.9020 6.5956 -91279.2601 2750.7555 0.0000 0.0000 0.0000 -76638.8232 0.0000 -76638.8232 -76638.8232 0.0000 -3188.4686 -3159.8364 369451.9076 -3188.4686 -3159.8364 PRESSURE: 1863 -3690.57 -64.2891 -51.0252 -64.2891 -3724.12 -15.8535 -51.0252 -15.8535 -2247.82 GPRESSURE: 1863 -3626.38 -63.528 -51.8759 -56.8104 -3663.24 -16.2721 -47.9508 -16.3031 -2200.42 ENERGY: 1863 2592.5143 3631.2960 5670.6649 6.5861 -91292.1857 2753.6239 0.0000 0.0000 0.0000 -76637.5005 0.0000 -76637.5005 -76637.5005 0.0000 -3220.8342 -3163.3430 369451.9076 -3220.8342 -3163.3430 LINE MINIMIZER BRACKET: DX 0.000492043 0.000984086 DU -1.69648 1.32273 DUDX -4978.45 -1806.89 4545.12 PRESSURE: 1864 -3665.77 -62.1555 -49.8983 -62.1555 -3701.67 -15.5549 -49.8983 -15.5549 -2225 GPRESSURE: 1864 -3624.28 -63.1769 -51.9074 -57.6721 -3662.84 -15.6905 -48.0618 -16.534 -2195.34 ENERGY: 1864 2585.1960 3629.7232 5670.8303 6.5921 -91282.9604 2751.5390 0.0000 0.0000 0.0000 -76639.0799 0.0000 -76639.0799 -76639.0799 0.0000 -3197.4816 -3160.8212 369451.9076 -3197.4816 -3160.8212 LINE MINIMIZER BRACKET: DX 0.000282153 0.000701933 DU -0.256656 1.57938 DUDX -1806.89 12.9083 4545.12 PRESSURE: 1865 -3664.82 -62.0623 -49.8596 -62.0623 -3700.81 -15.5545 -49.8596 -15.5545 -2224.12 GPRESSURE: 1865 -3624.21 -63.1552 -51.9159 -57.6986 -3662.84 -15.6785 -48.0739 -16.5553 -2195.15 ENERGY: 1865 2584.9476 3629.6764 5670.8373 6.5924 -91282.6020 2751.4592 0.0000 0.0000 0.0000 -76639.0890 0.0000 -76639.0890 -76639.0890 0.0000 -3196.5830 -3160.7341 369451.9076 -3196.5830 -3160.7341 LINE MINIMIZER BRACKET: DX 0.000253938 2.82153e-05 DU -0.265753 0.00909638 DUDX -1806.89 -169.104 12.9083 PRESSURE: 1866 -3664.98 -62.0778 -49.8666 -62.0778 -3700.95 -15.5522 -49.8666 -15.5522 -2224.27 GPRESSURE: 1866 -3624.22 -63.1586 -51.9147 -57.6932 -3662.83 -15.6781 -48.0723 -16.5496 -2195.18 ENERGY: 1866 2584.9901 3629.6844 5670.8361 6.5924 -91282.6578 2751.4729 0.0000 0.0000 0.0000 -76639.0819 0.0000 -76639.0819 -76639.0819 0.0000 -3196.7314 -3160.7431 369451.9076 -3196.7314 -3160.7431 LINE MINIMIZER BRACKET: DX 0.000253938 4.85388e-06 DU -0.265753 0.00701855 DUDX -1806.89 -169.104 -137.797 PRESSURE: 1867 -3664.82 -62.0623 -49.8596 -62.0623 -3700.81 -15.5545 -49.8596 -15.5545 -2224.12 GPRESSURE: 1867 -3624.21 -63.1552 -51.9159 -57.6986 -3662.84 -15.6785 -48.0739 -16.5553 -2195.15 ENERGY: 1867 2584.9476 3629.6764 5670.8373 6.5924 -91282.6020 2751.4592 0.0000 0.0000 0.0000 -76639.0890 0.0000 -76639.0890 -76639.0890 0.0000 -3196.5830 -3160.7341 369451.9076 -3196.5830 -3160.7341 LINE MINIMIZER REDUCING GRADIENT FROM 7947.82 TO 7.94782 PRESSURE: 1868 -3654.62 -62.197 -50.3976 -62.197 -3691.87 -14.3555 -50.3976 -14.3555 -2213.95 GPRESSURE: 1868 -3624.87 -62.6697 -53.1198 -58.0689 -3663.77 -14.8498 -50.1182 -15.2539 -2193.69 ENERGY: 1868 2580.3891 3627.9286 5670.7169 6.5928 -91280.4365 2752.5945 0.0000 0.0000 0.0000 -76642.2146 0.0000 -76642.2146 -76642.2146 0.0000 -3186.8164 -3160.7763 369451.9076 -3186.8164 -3160.7763 PRESSURE: 1869 -3644.99 -62.3911 -50.9321 -62.3911 -3683.39 -13.0909 -50.9321 -13.0909 -2204.41 GPRESSURE: 1869 -3625.54 -62.2416 -54.318 -58.4947 -3664.59 -13.9666 -52.1586 -13.9015 -2192.32 ENERGY: 1869 2576.8665 3626.5580 5670.6053 6.5955 -91278.2182 2753.8113 0.0000 0.0000 0.0000 -76643.7815 0.0000 -76643.7815 -76643.7815 0.0000 -3177.5966 -3160.8174 369451.9076 -3177.5966 -3160.8174 PRESSURE: 1870 -3627.59 -62.7574 -51.9884 -62.7574 -3668.47 -10.6186 -51.9884 -10.6186 -2187.07 GPRESSURE: 1870 -3627.1 -61.3528 -56.7102 -59.3181 -3666.59 -12.31 -56.2324 -11.3037 -2189.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870 2572.9278 3624.9490 5670.4088 6.6078 -91273.8602 2756.4908 0.0000 0.0000 0.0000 -76642.4760 0.0000 -76642.4760 -76642.4760 0.0000 -3161.0456 -3161.1556 369451.9076 -3161.0456 -3161.1556 LINE MINIMIZER BRACKET: DX 0.000484607 0.000969214 DU -1.56683 1.30542 DUDX -4851.55 -1755.48 4438.41 PRESSURE: 1871 -3639.81 -62.5028 -51.245 -62.5028 -3678.93 -12.3752 -51.245 -12.3752 -2199.24 GPRESSURE: 1871 -3625.95 -61.9985 -55.009 -58.737 -3665.14 -13.4748 -53.3237 -13.1428 -2191.55 ENERGY: 1871 2575.3321 3625.9497 5670.5461 6.5981 -91276.9745 2754.5360 0.0000 0.0000 0.0000 -76644.0125 0.0000 -76644.0125 -76644.0125 0.0000 -3172.6584 -3160.8777 369451.9076 -3172.6584 -3160.8777 LINE MINIMIZER BRACKET: DX 0.000274216 0.000694998 DU -0.231065 1.53649 DUDX -1755.48 -3.25013 4438.41 LINE MINIMIZER REDUCING GRADIENT FROM 8556.88 TO 8.55688 PRESSURE: 1872 -3631.65 -61.7948 -49.264 -61.7948 -3670.57 -13.4319 -49.264 -13.4319 -2191.76 GPRESSURE: 1872 -3627.02 -61.6785 -53.397 -59.2379 -3666.29 -13.5416 -52.4471 -13.2957 -2189.88 ENERGY: 1872 2572.5886 3625.6637 5670.4184 6.6117 -91277.9767 2755.5426 0.0000 0.0000 0.0000 -76647.1516 0.0000 -76647.1516 -76647.1516 0.0000 -3164.6617 -3161.0619 369451.9076 -3164.6617 -3161.0619 PRESSURE: 1873 -3624.1 -61.1076 -47.2232 -61.1076 -3662.77 -14.4113 -47.2232 -14.4113 -2184.88 GPRESSURE: 1873 -3628.13 -61.3773 -51.7128 -59.7552 -3667.41 -13.5477 -51.5015 -13.3883 -2188.25 ENERGY: 1873 2570.8862 3625.7314 5670.3013 6.6294 -91278.9356 2756.6274 0.0000 0.0000 0.0000 -76648.7598 0.0000 -76648.7598 -76648.7598 0.0000 -3157.2512 -3161.2628 369451.9076 -3157.2512 -3161.2628 PRESSURE: 1874 -3610.82 -59.8184 -43.2391 -59.8184 -3649.25 -16.4265 -43.2391 -16.4265 -2173.13 GPRESSURE: 1874 -3630.4 -60.8483 -48.4281 -60.8774 -3670 -13.6578 -49.6836 -13.6887 -2185.35 ENERGY: 1874 2570.6046 3626.9285 5670.0987 6.6772 -91280.9284 2759.0333 0.0000 0.0000 0.0000 -76647.5861 0.0000 -76647.5861 -76647.5861 0.0000 -3144.4018 -3161.9202 369451.9076 -3144.4018 -3161.9202 LINE MINIMIZER BRACKET: DX 0.000449909 0.000899818 DU -1.60818 1.17378 DUDX -5266.71 -1975.58 4612.49 PRESSURE: 1875 -3619.88 -60.7344 -46.0119 -60.7344 -3658.42 -14.9769 -46.0119 -14.9769 -2181.1 GPRESSURE: 1875 -3628.84 -61.2342 -50.7158 -60.1059 -3668.17 -13.5329 -50.947 -13.4278 -2187.36 ENERGY: 1875 2570.3632 3625.9429 5670.2359 6.6421 -91279.5526 2757.3187 0.0000 0.0000 0.0000 -76649.0500 0.0000 -76649.0500 -76649.0500 0.0000 -3153.1337 -3161.4546 369451.9076 -3153.1337 -3161.4546 LINE MINIMIZER BRACKET: DX 0.000270981 0.000628836 DU -0.290137 1.46391 DUDX -1975.58 7.48435 4612.49 LINE MINIMIZER REDUCING GRADIENT FROM 9747.67 TO 9.74767 PRESSURE: 1876 -3620 -62.1325 -48.529 -62.1325 -3656.87 -17.3724 -48.529 -17.3724 -2184.78 GPRESSURE: 1876 -3622.74 -61.7861 -51.4972 -61.5063 -3661.89 -15.6291 -52.912 -15.4637 -2186.1 ENERGY: 1876 2573.0874 3627.5346 5670.1223 6.6575 -91288.0204 2758.4606 0.0000 0.0000 0.0000 -76652.1580 0.0000 -76652.1580 -76652.1580 0.0000 -3153.8809 -3156.9108 369451.9076 -3153.8809 -3156.9108 PRESSURE: 1877 -3620.95 -63.4984 -51.0459 -63.4984 -3656.06 -19.8116 -51.0459 -19.8116 -2189.14 GPRESSURE: 1877 -3616.83 -62.2923 -52.2752 -62.8612 -3655.73 -17.7868 -54.869 -17.562 -2184.91 ENERGY: 1877 2577.1752 3629.5061 5670.0183 6.6767 -91296.5154 2759.6886 0.0000 0.0000 0.0000 -76653.4506 0.0000 -76653.4506 -76653.4506 0.0000 -3155.3817 -3152.4909 369451.9076 -3155.3817 -3152.4909 PRESSURE: 1878 -3624.94 -66.3602 -55.9791 -66.3602 -3656.61 -24.516 -55.9791 -24.516 -2200.11 GPRESSURE: 1878 -3605.17 -63.402 -53.7069 -65.6598 -3643.59 -21.9939 -58.6724 -21.6487 -2183.01 ENERGY: 1878 2589.4440 3634.5894 5669.8394 6.7260 -91313.5015 2762.4053 0.0000 0.0000 0.0000 -76650.4974 0.0000 -76650.4974 -76650.4974 0.0000 -3160.5521 -3143.9235 369451.9076 -3160.5521 -3143.9235 LINE MINIMIZER BRACKET: DX 0.000414535 0.00082907 DU -1.29258 2.95312 DUDX -5329.24 -907.129 7950.69 PRESSURE: 1879 -3621.24 -63.7987 -51.5584 -63.7987 -3655.98 -20.2783 -51.5584 -20.2783 -2190.1 GPRESSURE: 1879 -3615.65 -62.4173 -52.433 -63.156 -3654.48 -18.1978 -55.2665 -17.9621 -2184.67 ENERGY: 1879 2578.1715 3629.9527 5669.9984 6.6810 -91298.2351 2759.9484 0.0000 0.0000 0.0000 -76653.4832 0.0000 -76653.4832 -76653.4832 0.0000 -3155.7700 -3151.6003 369451.9076 -3155.7700 -3151.6003 LINE MINIMIZER BRACKET: DX 8.41415e-05 0.000744928 DU -0.0326512 2.98577 DUDX -907.129 -8.95811 7950.69 LINE MINIMIZER REDUCING GRADIENT FROM 8510.22 TO 8.51022 PRESSURE: 1880 -3623.25 -64.8864 -50.043 -64.8864 -3660.64 -18.6418 -50.043 -18.6418 -2190.24 GPRESSURE: 1880 -3612.88 -62.0257 -48.933 -63.8716 -3653.75 -18.0152 -53.0373 -17.1068 -2182.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880 2580.4054 3631.0580 5669.9085 6.6831 -91305.8820 2761.2566 0.0000 0.0000 0.0000 -76656.5704 0.0000 -76656.5704 -76656.5704 0.0000 -3158.0422 -3149.7392 369451.9076 -3158.0422 -3149.7392 PRESSURE: 1881 -3625.93 -65.974 -48.5687 -65.974 -3665.9 -16.9991 -48.5687 -16.9991 -2190.94 GPRESSURE: 1881 -3610.22 -61.6337 -45.4727 -64.5826 -3653.02 -17.8417 -50.8444 -16.2636 -2180.54 ENERGY: 1881 2583.4821 3632.4859 5669.8274 6.6868 -91313.5477 2762.6322 0.0000 0.0000 0.0000 -76658.4332 0.0000 -76658.4332 -76658.4332 0.0000 -3160.9248 -3147.9261 369451.9076 -3160.9248 -3147.9261 PRESSURE: 1882 -3632.89 -68.2348 -45.5025 -68.2348 -3678.42 -13.6162 -45.5025 -13.6162 -2194.25 GPRESSURE: 1882 -3604.82 -60.9093 -38.4197 -66.0571 -3651.79 -17.4442 -46.3392 -14.5417 -2176.74 ENERGY: 1882 2592.1664 3636.3095 5669.6915 6.6996 -91328.9361 2765.5887 0.0000 0.0000 0.0000 -76658.4803 0.0000 -76658.4803 -76658.4803 0.0000 -3168.5203 -3144.4480 369451.9076 -3168.5203 -3144.4480 PRESSURE: 1883 -3653.89 -73.1771 -39.4349 -73.1771 -3710.64 -6.88559 -39.4349 -6.88559 -2207.89 GPRESSURE: 1883 -3594.42 -59.8123 -24.3297 -69.3175 -3649.43 -16.8683 -37.3607 -11.3698 -2169.71 ENERGY: 1883 2619.6922 3647.8299 5669.5254 6.7462 -91359.7373 2772.3464 0.0000 0.0000 0.0000 -76643.5972 0.0000 -76643.5972 -76643.5972 0.0000 -3190.8072 -3137.8559 369451.9076 -3190.8072 -3137.8559 LINE MINIMIZER BRACKET: DX 0.000872711 0.00174542 DU -0.0470914 14.8831 DUDX -2864.8 2795.8 14188.1 PRESSURE: 1884 -3629.13 -67.0966 -47.0166 -67.0966 -3671.89 -15.2692 -47.0166 -15.2692 -2192.31 GPRESSURE: 1884 -3607.4 -61.2394 -41.8934 -65.3066 -3652.3 -17.6251 -48.5619 -15.367 -2178.56 ENERGY: 1884 2587.4845 3634.2726 5669.7538 6.6925 -91321.3375 2764.1040 0.0000 0.0000 0.0000 -76659.0302 0.0000 -76659.0302 -76659.0302 0.0000 -3164.4472 -3146.0869 369451.9076 -3164.4472 -3146.0869 LINE MINIMIZER BRACKET: DX 0.000444618 0.000428093 DU -0.596913 0.549822 DUDX -2864.8 16.5806 2795.8 PRESSURE: 1885 -3628.74 -66.9718 -47.1638 -66.9718 -3671.27 -15.4519 -47.1638 -15.4519 -2192.15 GPRESSURE: 1885 -3607.64 -61.2676 -42.244 -65.2216 -3652.37 -17.6562 -48.7825 -15.4658 -2178.76 ENERGY: 1885 2587.0449 3634.0789 5669.7607 6.6918 -91320.5451 2763.9536 0.0000 0.0000 0.0000 -76659.0152 0.0000 -76659.0152 -76659.0152 0.0000 -3164.0534 -3146.2559 369451.9076 -3164.0534 -3146.2559 LINE MINIMIZER BRACKET: DX 4.44618e-05 0.000428093 DU -0.0149306 0.549822 DUDX -271.813 16.5806 2795.8 PRESSURE: 1886 -3629.08 -67.087 -47.0336 -67.087 -3671.83 -15.2891 -47.0336 -15.2891 -2192.29 GPRESSURE: 1886 -3607.42 -61.2451 -41.9307 -65.301 -3652.31 -17.6301 -48.5864 -15.3787 -2178.57 ENERGY: 1886 2587.4402 3634.2531 5669.7545 6.6924 -91321.2538 2764.0889 0.0000 0.0000 0.0000 -76659.0248 0.0000 -76659.0248 -76659.0248 0.0000 -3164.4028 -3146.0988 369451.9076 -3164.4028 -3146.0988 LINE MINIMIZER BRACKET: DX 4.44618e-06 0.000428093 DU -0.00539838 0.549822 DUDX -12.2675 16.5806 2795.8 PRESSURE: 1887 -3629.12 -67.096 -47.02 -67.096 -3671.89 -15.2717 -47.02 -15.2717 -2192.31 GPRESSURE: 1887 -3607.4 -61.2406 -41.8989 -65.3064 -3652.3 -17.6262 -48.5663 -15.3688 -2178.56 ENERGY: 1887 2587.4801 3634.2707 5669.7538 6.6925 -91321.3266 2764.1025 0.0000 0.0000 0.0000 -76659.0271 0.0000 -76659.0271 -76659.0271 0.0000 -3164.4401 -3146.0852 369451.9076 -3164.4401 -3146.0852 LINE MINIMIZER BRACKET: DX 4.44618e-07 0.000428093 DU -0.00308232 0.549822 DUDX 13.7182 16.5806 2795.8 PRESSURE: 1888 -3629.13 -67.0966 -47.0166 -67.0966 -3671.89 -15.2692 -47.0166 -15.2692 -2192.31 GPRESSURE: 1888 -3607.4 -61.2394 -41.8934 -65.3066 -3652.3 -17.6251 -48.5619 -15.367 -2178.56 ENERGY: 1888 2587.4845 3634.2726 5669.7538 6.6925 -91321.3375 2764.1040 0.0000 0.0000 0.0000 -76659.0302 0.0000 -76659.0302 -76659.0302 0.0000 -3164.4472 -3146.0869 369451.9076 -3164.4472 -3146.0869 LINE MINIMIZER REDUCING GRADIENT FROM 8449.94 TO 8.44994 PRESSURE: 1889 -3595.57 -66.2854 -48.0301 -66.2854 -3640.51 -10.1654 -48.0301 -10.1654 -2162.77 GPRESSURE: 1889 -3606.35 -62.2347 -44.1003 -66.8146 -3648.37 -13.3391 -50.8378 -10.1864 -2172.08 ENERGY: 1889 2578.0974 3632.3505 5669.5279 6.6536 -91316.1274 2765.5339 0.0000 0.0000 0.0000 -76663.9641 0.0000 -76663.9641 -76663.9641 0.0000 -3132.9489 -3142.2676 369451.9076 -3132.9489 -3142.2676 PRESSURE: 1890 -3564.14 -65.5105 -49.0283 -65.5105 -3611.5 -5.10504 -49.0283 -5.10504 -2135.55 GPRESSURE: 1890 -3605.29 -63.2158 -46.3068 -68.3041 -3644.55 -9.13452 -53.1129 -5.08787 -2165.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890 2571.7490 3631.6221 5669.3372 6.6220 -91310.9253 2767.2185 0.0000 0.0000 0.0000 -76664.3765 0.0000 -76664.3765 -76664.3765 0.0000 -3103.7312 -3138.5659 369451.9076 -3103.7312 -3138.5659 PRESSURE: 1891 -3507.82 -64.1255 -51.2642 -64.1255 -3561.02 5.00656 -51.2642 5.00656 -2088.03 GPRESSURE: 1891 -3603.31 -65.1758 -51.0057 -71.2661 -3637.56 -0.86595 -57.9653 4.94452 -2154.09 ENERGY: 1891 2568.2054 3633.7342 5669.0614 6.5809 -91300.7069 2771.3826 0.0000 0.0000 0.0000 -76651.7424 0.0000 -76651.7424 -76651.7424 0.0000 -3052.2886 -3131.6540 369451.9076 -3052.2886 -3131.6540 LINE MINIMIZER BRACKET: DX 0.000850618 0.00170124 DU -0.412357 12.6341 DUDX -3178.72 2105.73 12739.7 PRESSURE: 1892 -3576.66 -65.8247 -48.661 -65.8247 -3623 -7.18205 -48.661 -7.18205 -2146.36 GPRESSURE: 1892 -3605.72 -62.8227 -45.446 -67.7034 -3646.08 -10.86 -52.2258 -7.17512 -2168.39 ENERGY: 1892 2573.9622 3631.7744 5669.4104 6.6340 -91313.0457 2766.5026 0.0000 0.0000 0.0000 -76664.7621 0.0000 -76664.7621 -76664.7621 0.0000 -3115.3389 -3140.0641 369451.9076 -3115.3389 -3140.0641 LINE MINIMIZER BRACKET: DX 0.000504899 0.000345719 DU -0.797983 0.385626 DUDX -3178.72 -44.077 2105.73 PRESSURE: 1893 -3575.4 -65.789 -48.6803 -65.789 -3621.83 -6.96388 -48.6803 -6.96388 -2145.24 GPRESSURE: 1893 -3605.69 -62.8574 -45.5135 -67.7598 -3645.93 -10.6781 -52.2974 -6.95572 -2168.11 ENERGY: 1893 2573.7183 3631.7503 5669.4028 6.6327 -91312.8299 2766.5723 0.0000 0.0000 0.0000 -76664.7535 0.0000 -76664.7535 -76664.7535 0.0000 -3114.1572 -3139.9091 369451.9076 -3114.1572 -3139.9091 LINE MINIMIZER BRACKET: DX 0.000504899 3.45719e-05 DU -0.797983 0.00866611 DUDX -3178.72 -44.077 170.728 PRESSURE: 1894 -3576.54 -65.822 -48.6608 -65.822 -3622.88 -7.15983 -48.6608 -7.15983 -2146.25 GPRESSURE: 1894 -3605.72 -62.8271 -45.4506 -67.7099 -3646.07 -10.8413 -52.2309 -7.15311 -2168.37 ENERGY: 1894 2573.9376 3631.7719 5669.4097 6.6339 -91313.0272 2766.5096 0.0000 0.0000 0.0000 -76664.7646 0.0000 -76664.7646 -76664.7646 0.0000 -3115.2237 -3140.0517 369451.9076 -3115.2237 -3140.0517 LINE MINIMIZER BRACKET: DX 3.45719e-06 3.11147e-05 DU -0.00248209 0.0111482 DUDX -44.077 -22.5906 170.728 PRESSURE: 1895 -3576.42 -65.8158 -48.6622 -65.8158 -3622.78 -7.14445 -48.6622 -7.14445 -2146.15 GPRESSURE: 1895 -3605.72 -62.827 -45.456 -67.7123 -3646.05 -10.8292 -52.237 -7.13744 -2168.34 ENERGY: 1895 2573.9155 3631.7696 5669.4090 6.6337 -91313.0071 2766.5158 0.0000 0.0000 0.0000 -76664.7635 0.0000 -76664.7635 -76664.7635 0.0000 -3115.1166 -3140.0373 369451.9076 -3115.1166 -3140.0373 LINE MINIMIZER BRACKET: DX 3.45719e-06 3.11147e-06 DU -0.00248209 0.00113008 DUDX -44.077 -22.5906 -3.28141 PRESSURE: 1896 -3576.54 -65.822 -48.6608 -65.822 -3622.88 -7.15983 -48.6608 -7.15983 -2146.25 GPRESSURE: 1896 -3605.72 -62.8271 -45.4506 -67.7099 -3646.07 -10.8413 -52.2309 -7.15311 -2168.37 ENERGY: 1896 2573.9376 3631.7719 5669.4097 6.6339 -91313.0272 2766.5096 0.0000 0.0000 0.0000 -76664.7646 0.0000 -76664.7646 -76664.7646 0.0000 -3115.2237 -3140.0517 369451.9076 -3115.2237 -3140.0517 LINE MINIMIZER REDUCING GRADIENT FROM 8591.54 TO 8.59154 PRESSURE: 1897 -3565.2 -64.5336 -43.4549 -64.5336 -3615.56 -17.2305 -43.4549 -17.2305 -2145.24 GPRESSURE: 1897 -3602.28 -64.6172 -40.5626 -68.717 -3650.59 -18.2662 -46.2915 -15.3679 -2172.5 ENERGY: 1897 2570.0786 3630.2949 5669.2068 6.5876 -91312.6955 2767.5656 0.0000 0.0000 0.0000 -76668.9620 0.0000 -76668.9620 -76668.9620 0.0000 -3108.6682 -3141.7892 369451.9076 -3108.6682 -3141.7892 PRESSURE: 1898 -3556.32 -63.0579 -38.3227 -63.0579 -3610.94 -27.4141 -38.3227 -27.4141 -2146.65 GPRESSURE: 1898 -3599.23 -66.2063 -35.7134 -69.5129 -3655.55 -25.8076 -40.4098 -23.7116 -2176.98 ENERGY: 1898 2570.4709 3630.0517 5669.0368 6.5517 -91312.4610 2768.8854 0.0000 0.0000 0.0000 -76667.4646 0.0000 -76667.4646 -76667.4646 0.0000 -3104.6366 -3143.9195 369451.9076 -3104.6366 -3143.9195 LINE MINIMIZER BRACKET: DX 0.000827834 0.000827834 DU -4.1974 1.49743 DUDX -8591.54 -1646.52 5308.27 PRESSURE: 1899 -3562.89 -64.2089 -42.1943 -64.2089 -3614.21 -19.6495 -42.1943 -19.6495 -2145.36 GPRESSURE: 1899 -3601.54 -65.0235 -39.3698 -68.9389 -3651.73 -20.0551 -44.8527 -17.3488 -2173.54 ENERGY: 1899 2569.7865 3630.1249 5669.1633 6.5781 -91312.6386 2767.8558 0.0000 0.0000 0.0000 -76669.1301 0.0000 -76669.1301 -76669.1301 0.0000 -3107.4869 -3142.2697 369451.9076 -3107.4869 -3142.2697 LINE MINIMIZER BRACKET: DX 0.000197235 0.000630599 DU -0.168097 1.66553 DUDX -1646.52 9.33975 5308.27 PRESSURE: 1900 -3563.11 -64.2428 -42.3243 -64.2428 -3614.35 -19.4134 -42.3243 -19.4134 -2145.35 GPRESSURE: 1900 -3601.61 -64.9842 -39.4921 -68.9192 -3651.62 -19.8824 -45.0012 -17.1566 -2173.44 TIMING: 1900 CPU: 263.511, 0.142887/step Wall: 263.511, 0.142887/step, 0.0833507 hours remaining, 2583.855469 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: 1900 2569.8048 3630.1387 5669.1676 6.5790 -91312.6462 2767.8261 0.0000 0.0000 0.0000 -76669.1300 0.0000 -76669.1300 -76669.1300 0.0000 -3107.6009 -3142.2228 369451.9076 -3107.6009 -3142.2228 LINE MINIMIZER BRACKET: DX 1.97235e-05 0.000630599 DU -9.34271e-05 1.66553 DUDX -156.221 9.33975 5308.27 LINE MINIMIZER REDUCING GRADIENT FROM 7804.43 TO 7.80443 PRESSURE: 1901 -3584.76 -65.1148 -43.6979 -65.1148 -3630.6 -17.831 -43.6979 -17.831 -2159.23 GPRESSURE: 1901 -3606.86 -65.1087 -40.8188 -68.8902 -3652.6 -18.056 -45.3004 -15.2593 -2174.09 ENERGY: 1901 2573.2907 3630.3657 5669.0721 6.5645 -91319.8704 2768.6362 0.0000 0.0000 0.0000 -76671.9413 0.0000 -76671.9413 -76671.9413 0.0000 -3124.8627 -3144.5160 369451.9076 -3124.8627 -3144.5160 PRESSURE: 1902 -3606.93 -66.0189 -45.1216 -66.0189 -3647.47 -16.261 -45.1216 -16.261 -2173.61 GPRESSURE: 1902 -3612.13 -65.2595 -42.1897 -68.8838 -3653.71 -16.2413 -45.6488 -13.3706 -2174.78 ENERGY: 1902 2577.4927 3630.8622 5668.9846 6.5524 -91327.1206 2769.4989 0.0000 0.0000 0.0000 -76673.7297 0.0000 -76673.7297 -76673.7297 0.0000 -3142.6686 -3146.8747 369451.9076 -3142.6686 -3146.8747 PRESSURE: 1903 -3652.95 -67.8713 -47.8352 -67.8713 -3682.74 -13.1286 -47.8352 -13.1286 -2203.82 GPRESSURE: 1903 -3622.93 -65.5685 -44.7955 -68.89 -3655.94 -12.6062 -46.2113 -9.5989 -2176.27 ENERGY: 1903 2588.0473 3632.6640 5668.8339 6.5355 -91341.6294 2771.3853 0.0000 0.0000 0.0000 -76674.1633 0.0000 -76674.1633 -76674.1633 0.0000 -3179.8384 -3151.7118 369451.9076 -3179.8384 -3151.7118 PRESSURE: 1904 -3751.44 -71.3532 -53.3313 -71.3532 -3759.83 -7.09585 -53.3313 -7.09585 -2270.36 GPRESSURE: 1904 -3645.12 -65.8161 -50.0649 -68.5452 -3660.95 -5.53813 -47.4447 -2.31373 -2179.94 ENERGY: 1904 2617.7885 3639.5031 5668.6292 6.5305 -91370.8185 2775.8271 0.0000 0.0000 0.0000 -76662.5400 0.0000 -76662.5400 -76662.5400 0.0000 -3260.5449 -3162.0020 369451.9076 -3260.5449 -3162.0020 LINE MINIMIZER BRACKET: DX 0.000855761 0.00171152 DU -0.433577 11.6233 DUDX -2948.77 1922.35 11736.3 PRESSURE: 1905 -3634.47 -67.1136 -46.7655 -67.1136 -3668.51 -14.368 -46.7655 -14.368 -2191.59 GPRESSURE: 1905 -3618.61 -65.425 -43.7697 -68.8709 -3655.02 -14.0456 -45.9928 -11.0903 -2175.62 ENERGY: 1905 2583.5277 3631.8221 5668.8897 6.5411 -91335.8606 2770.6129 0.0000 0.0000 0.0000 -76674.4671 0.0000 -76674.4671 -76674.4671 0.0000 -3164.8544 -3149.7512 369451.9076 -3164.8544 -3149.7512 LINE MINIMIZER BRACKET: DX 0.00051713 0.00033863 DU -0.737432 0.303856 DUDX -2948.77 -7.59574 1922.35 LINE MINIMIZER REDUCING GRADIENT FROM 9548.94 TO 9.54894 PRESSURE: 1906 -3654.01 -66.1281 -42.9461 -66.1281 -3699.49 -10.8203 -42.9461 -10.8203 -2214.39 GPRESSURE: 1906 -3621.02 -62.7495 -42.0425 -65.6204 -3663.93 -12.4697 -42.0658 -8.45699 -2183.57 ENERGY: 1906 2586.8281 3631.3679 5668.6697 6.5445 -91344.1621 2772.0430 0.0000 0.0000 0.0000 -76678.7088 0.0000 -76678.7088 -76678.7088 0.0000 -3189.2966 -3156.1745 369451.9076 -3189.2966 -3156.1745 PRESSURE: 1907 -3676.2 -65.051 -39.1274 -65.051 -3733.41 -7.44433 -39.1274 -7.44433 -2239.97 GPRESSURE: 1907 -3623.71 -59.9108 -40.3259 -62.2212 -3673.35 -11.0411 -38.1654 -5.98741 -2192.1 ENERGY: 1907 2594.3916 3632.1505 5668.4820 6.5534 -91352.6272 2773.7433 0.0000 0.0000 0.0000 -76677.3064 0.0000 -76677.3064 -76677.3064 0.0000 -3216.5256 -3163.0529 369451.9076 -3216.5256 -3163.0529 LINE MINIMIZER BRACKET: DX 0.000750543 0.000750543 DU -4.24162 1.40239 DUDX -9548.94 -1888.36 5809.54 PRESSURE: 1908 -3659.36 -65.8603 -42.0065 -65.8603 -3707.74 -9.9335 -42.0065 -9.9335 -2220.58 GPRESSURE: 1908 -3621.7 -62.0471 -41.631 -64.7738 -3666.26 -12.0749 -41.102 -7.7991 -2185.68 ENERGY: 1908 2588.3272 3631.4484 5668.6195 6.5462 -91346.2908 2772.4446 0.0000 0.0000 0.0000 -76678.9050 0.0000 -76678.9050 -76678.9050 0.0000 -3195.8953 -3157.8786 369451.9076 -3195.8953 -3157.8786 LINE MINIMIZER BRACKET: DX 0.000188628 0.000561915 DU -0.196214 1.5986 DUDX -1888.36 42.429 5809.54 PRESSURE: 1909 -3658.83 -65.8834 -42.1009 -65.8834 -3706.91 -10.0168 -42.1009 -10.0168 -2219.95 GPRESSURE: 1909 -3621.63 -62.1145 -41.673 -64.8543 -3666.02 -12.1083 -41.1984 -7.85944 -2185.47 ENERGY: 1909 2588.1651 3631.4368 5668.6244 6.5461 -91346.0784 2772.4037 0.0000 0.0000 0.0000 -76678.9023 0.0000 -76678.9023 -76678.9023 0.0000 -3195.2284 -3157.7080 369451.9076 -3195.2284 -3157.7080 LINE MINIMIZER BRACKET: DX 1.88628e-05 0.000561915 DU -0.00268379 1.5986 DUDX -150.848 42.429 5809.54 PRESSURE: 1910 -3659.3 -65.8645 -42.0181 -65.8645 -3707.65 -9.94287 -42.0181 -9.94287 -2220.51 GPRESSURE: 1910 -3621.69 -62.0563 -41.6366 -64.7847 -3666.23 -12.0787 -41.1139 -7.80587 -2185.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910 2588.3084 3631.4470 5668.6200 6.5462 -91346.2654 2772.4399 0.0000 0.0000 0.0000 -76678.9039 0.0000 -76678.9039 -76678.9039 0.0000 -3195.8176 -3157.8579 369451.9076 -3195.8176 -3157.8579 LINE MINIMIZER BRACKET: DX 2.16647e-06 0.000561915 DU -0.00109893 1.5986 DUDX 20.209 42.429 5809.54 PRESSURE: 1911 -3659.36 -65.8603 -42.0065 -65.8603 -3707.74 -9.93349 -42.0065 -9.93349 -2220.58 GPRESSURE: 1911 -3621.7 -62.0471 -41.631 -64.7738 -3666.26 -12.0749 -41.102 -7.7991 -2185.68 ENERGY: 1911 2588.3272 3631.4484 5668.6195 6.5462 -91346.2908 2772.4446 0.0000 0.0000 0.0000 -76678.9050 0.0000 -76678.9050 -76678.9050 0.0000 -3195.8953 -3157.8786 369451.9076 -3195.8953 -3157.8786 LINE MINIMIZER REDUCING GRADIENT FROM 8144.81 TO 8.14481 PRESSURE: 1912 -3647.2 -64.2445 -40.7862 -64.2445 -3697.61 -11.0862 -40.7862 -11.0862 -2213.1 GPRESSURE: 1912 -3621.06 -61.6001 -41.5346 -63.9843 -3667.02 -13.2352 -40.8044 -8.7773 -2188.33 ENERGY: 1912 2583.7455 3629.5059 5668.5137 6.5582 -91342.7160 2772.6443 0.0000 0.0000 0.0000 -76681.7484 0.0000 -76681.7484 -76681.7484 0.0000 -3185.9703 -3158.8029 369451.9076 -3185.9703 -3158.8029 PRESSURE: 1913 -3635.56 -62.6542 -39.5277 -62.6542 -3687.94 -12.244 -39.5277 -12.244 -2206.19 GPRESSURE: 1913 -3620.42 -61.1642 -41.3918 -63.2134 -3667.7 -14.3996 -40.4617 -9.76595 -2191.08 ENERGY: 1913 2579.8053 3627.8002 5668.4147 6.5720 -91339.1343 2772.9001 0.0000 0.0000 0.0000 -76683.6421 0.0000 -76683.6421 -76683.6421 0.0000 -3176.5669 -3159.7320 369451.9076 -3176.5669 -3159.7320 PRESSURE: 1914 -3613.78 -59.6045 -37.1029 -59.6045 -3670.34 -14.5484 -37.1029 -14.5484 -2193.73 GPRESSURE: 1914 -3619.07 -60.4041 -41.1782 -61.7707 -3669.17 -16.7244 -39.8565 -11.7467 -2196.49 ENERGY: 1914 2573.8491 3625.0994 5668.2373 6.6047 -91331.9136 2773.5826 0.0000 0.0000 0.0000 -76684.5404 0.0000 -76684.5404 -76684.5404 0.0000 -3159.2841 -3161.5800 369451.9076 -3159.2841 -3161.5800 PRESSURE: 1915 -3576.8 -53.8157 -32.0303 -53.8157 -3642.1 -19.2099 -32.0303 -19.2099 -2174.9 GPRESSURE: 1915 -3616.66 -59.0327 -40.4514 -59.093 -3672.61 -21.4793 -38.44 -15.8683 -2207.74 ENERGY: 1915 2569.6484 3622.5433 5667.9649 6.6910 -91317.6803 2775.6566 0.0000 0.0000 0.0000 -76675.1760 0.0000 -76675.1760 -76675.1760 0.0000 -3131.2676 -3165.6701 369451.9076 -3131.2676 -3165.6701 LINE MINIMIZER BRACKET: DX 0.000801525 0.00160305 DU -0.898287 9.36435 DUDX -3490.63 1174.8 10576.1 PRESSURE: 1916 -3619.15 -60.3319 -37.722 -60.3319 -3674.63 -13.9502 -37.722 -13.9502 -2196.74 GPRESSURE: 1916 -3619.41 -60.549 -41.2359 -62.0915 -3668.79 -16.1194 -40.0105 -11.2264 -2195.11 ENERGY: 1916 2575.1290 3625.7003 5668.2801 6.5957 -91333.7642 2773.3860 0.0000 0.0000 0.0000 -76684.6732 0.0000 -76684.6732 -76684.6732 0.0000 -3163.5086 -3161.1045 369451.9076 -3163.5086 -3161.1045 LINE MINIMIZER BRACKET: DX 0.000596423 0.000205102 DU -1.0311 0.132809 DUDX -3490.63 -20.606 1174.8 PRESSURE: 1917 -3618.61 -60.2498 -37.6566 -60.2498 -3674.2 -14.0123 -37.6566 -14.0123 -2196.43 GPRESSURE: 1917 -3619.38 -60.5257 -41.2265 -62.0499 -3668.83 -16.1817 -39.9928 -11.2814 -2195.24 ENERGY: 1917 2574.9934 3625.6374 5668.2758 6.5966 -91333.5760 2773.4049 0.0000 0.0000 0.0000 -76684.6679 0.0000 -76684.6679 -76684.6679 0.0000 -3163.0766 -3161.1482 369451.9076 -3163.0766 -3161.1482 LINE MINIMIZER BRACKET: DX 0.000596423 2.05102e-05 DU -1.0311 0.005306 DUDX -3490.63 -20.606 98.8367 PRESSURE: 1918 -3619.1 -60.3224 -37.7159 -60.3224 -3674.59 -13.9572 -37.7159 -13.9572 -2196.72 GPRESSURE: 1918 -3619.41 -60.5452 -41.2355 -62.0861 -3668.79 -16.1265 -40.0093 -11.2324 -2195.13 ENERGY: 1918 2575.1153 3625.6940 5668.2797 6.5958 -91333.7470 2773.3879 0.0000 0.0000 0.0000 -76684.6744 0.0000 -76684.6744 -76684.6744 0.0000 -3163.4670 -3161.1107 369451.9076 -3163.4670 -3161.1107 LINE MINIMIZER BRACKET: DX 2.05102e-06 1.84591e-05 DU -0.00119845 0.00650444 DUDX -20.606 -8.66268 98.8367 PRESSURE: 1919 -3619.05 -60.3136 -37.707 -60.3136 -3674.55 -13.9615 -37.707 -13.9615 -2196.69 GPRESSURE: 1919 -3619.41 -60.5418 -41.2317 -62.0812 -3668.8 -16.1307 -40.0048 -11.2362 -2195.14 ENERGY: 1919 2575.1031 3625.6883 5668.2793 6.5959 -91333.7307 2773.3896 0.0000 0.0000 0.0000 -76684.6746 0.0000 -76684.6746 -76684.6746 0.0000 -3163.4288 -3161.1153 369451.9076 -3163.4288 -3161.1153 LINE MINIMIZER BRACKET: DX 1.84591e-06 1.66132e-05 DU -0.000215536 0.00671998 DUDX -8.66268 2.08388 98.8367 LINE MINIMIZER REDUCING GRADIENT FROM 8041.28 TO 8.04128 PRESSURE: 1920 -3623.52 -63.9285 -38.4917 -63.9285 -3668.5 -9.42959 -38.4917 -9.42959 -2187.75 GPRESSURE: 1920 -3623.08 -65.8994 -41.58 -66.5717 -3666.89 -9.27314 -39.8244 -5.67351 -2186.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920 2575.3120 3625.7484 5668.1826 6.6294 -91339.0177 2774.4945 0.0000 0.0000 0.0000 -76688.6508 0.0000 -76688.6508 -76688.6508 0.0000 -3159.9228 -3158.7770 369451.9076 -3159.9228 -3158.7770 PRESSURE: 1921 -3630.13 -67.4902 -39.1884 -67.4902 -3664.82 -4.90411 -39.1884 -4.90411 -2180.81 GPRESSURE: 1921 -3626.87 -71.1288 -41.8224 -70.9525 -3665.3 -2.39471 -39.5602 -0.117002 -2177.76 ENERGY: 1921 2579.1222 3626.7898 5668.1122 6.6758 -91344.2977 2775.8218 0.0000 0.0000 0.0000 -76687.7758 0.0000 -76687.7758 -76687.7758 0.0000 -3158.5867 -3156.6437 369451.9076 -3158.5867 -3156.6437 LINE MINIMIZER BRACKET: DX 0.000788964 0.000788964 DU -3.97625 0.875024 DUDX -8041.28 -1949.93 4156.02 PRESSURE: 1922 -3625.38 -65.0384 -38.7199 -65.0384 -3667.1 -7.94894 -38.7199 -7.94894 -2185.34 GPRESSURE: 1922 -3624.27 -67.5484 -41.6672 -67.9483 -3666.39 -7.04454 -39.7459 -3.86454 -2183.61 ENERGY: 1922 2576.1352 3625.9738 5668.1573 6.6428 -91340.7157 2774.8932 0.0000 0.0000 0.0000 -76688.9134 0.0000 -76688.9134 -76688.9134 0.0000 -3159.2765 -3158.0882 369451.9076 -3159.2765 -3158.0882 LINE MINIMIZER BRACKET: DX 0.000251458 0.000537506 DU -0.262531 1.13755 DUDX -1949.93 -5.84025 4156.02 LINE MINIMIZER REDUCING GRADIENT FROM 8391.85 TO 8.39185 PRESSURE: 1923 -3629.38 -65.6933 -39.2727 -65.6933 -3672.12 -11.2891 -39.2727 -11.2891 -2188.61 GPRESSURE: 1923 -3620.46 -68.0323 -41.3338 -68.1599 -3664.73 -10.2401 -38.8994 -7.8653 -2180.27 ENERGY: 1923 2579.1581 3627.0859 5668.1239 6.6537 -91347.7901 2775.3587 0.0000 0.0000 0.0000 -76691.4099 0.0000 -76691.4099 -76691.4099 0.0000 -3163.3670 -3155.1541 369451.9076 -3163.3670 -3155.1541 PRESSURE: 1924 -3634.06 -66.3408 -39.8484 -66.3408 -3677.8 -14.6111 -39.8484 -14.6111 -2192.5 GPRESSURE: 1924 -3616.82 -68.4909 -41.0243 -68.3476 -3663.21 -13.4148 -38.0816 -11.8437 -2177.11 ENERGY: 1924 2583.1853 3628.4718 5668.0975 6.6673 -91354.9488 2775.8788 0.0000 0.0000 0.0000 -76692.6481 0.0000 -76692.6481 -76692.6481 0.0000 -3168.1197 -3152.3770 369451.9076 -3168.1197 -3152.3770 PRESSURE: 1925 -3644.93 -67.5583 -40.8547 -67.5583 -3690.78 -21.2947 -40.8547 -21.2947 -2201.79 GPRESSURE: 1925 -3609.44 -69.2844 -40.2685 -68.6073 -3660.19 -19.7879 -36.323 -19.8403 -2170.88 ENERGY: 1925 2594.2560 3632.0650 5668.0657 6.7026 -91369.0905 2777.0852 0.0000 0.0000 0.0000 -76690.9159 0.0000 -76690.9159 -76690.9159 0.0000 -3179.1639 -3146.8357 369451.9076 -3179.1639 -3146.8357 LINE MINIMIZER BRACKET: DX 0.000379409 0.000758818 DU -1.23827 1.73223 DUDX -4881.97 -1367.71 5678.28 PRESSURE: 1926 -3635.95 -66.5649 -40.0566 -66.5649 -3680.07 -15.8796 -40.0566 -15.8796 -2194.11 GPRESSURE: 1926 -3615.45 -68.6417 -40.9051 -68.3946 -3662.64 -14.6286 -37.7712 -13.3579 -2175.95 ENERGY: 1926 2584.9529 3629.0616 5668.0894 6.6731 -91357.6235 2776.0878 0.0000 0.0000 0.0000 -76692.7587 0.0000 -76692.7587 -76692.7587 0.0000 -3170.0405 -3151.3455 369451.9076 -3170.0405 -3151.3455 LINE MINIMIZER BRACKET: DX 0.00014215 0.000616668 DU -0.110591 1.84283 DUDX -1367.71 -49.6646 5678.28 PRESSURE: 1927 -3636.76 -66.6637 -40.1402 -66.6637 -3681.04 -16.4217 -40.1402 -16.4217 -2194.82 GPRESSURE: 1927 -3614.82 -68.7063 -40.8446 -68.4161 -3662.36 -15.1464 -37.629 -14.0062 -2175.44 ENERGY: 1927 2585.7635 3629.3294 5668.0862 6.6757 -91358.7587 2776.1809 0.0000 0.0000 0.0000 -76692.7229 0.0000 -76692.7229 -76692.7229 0.0000 -3170.8725 -3150.8752 369451.9076 -3170.8725 -3150.8752 LINE MINIMIZER BRACKET: DX 0.00014215 6.16668e-05 DU -0.110591 0.0358453 DUDX -1367.71 -49.6646 522.359 PRESSURE: 1928 -3636.04 -66.5806 -40.0648 -66.5806 -3680.17 -15.9381 -40.0648 -15.9381 -2194.18 GPRESSURE: 1928 -3615.4 -68.6541 -40.8988 -68.4032 -3662.62 -14.6846 -37.7563 -13.4272 -2175.9 ENERGY: 1928 2585.0327 3629.0881 5668.0891 6.6733 -91357.7439 2776.0971 0.0000 0.0000 0.0000 -76692.7637 0.0000 -76692.7637 -76692.7637 0.0000 -3170.1302 -3151.3055 369451.9076 -3170.1302 -3151.3055 LINE MINIMIZER BRACKET: DX 6.16668e-06 5.55001e-05 DU -0.00493532 0.0407806 DUDX -49.6646 7.5143 522.359 LINE MINIMIZER REDUCING GRADIENT FROM 7377.29 TO 7.37729 PRESSURE: 1929 -3630.87 -66.7859 -40.3965 -66.7859 -3676.14 -14.0086 -40.3965 -14.0086 -2187.87 GPRESSURE: 1929 -3613.99 -68.3132 -40.8253 -68.0559 -3660.37 -14.003 -37.3887 -13.054 -2172.51 ENERGY: 1929 2585.0805 3629.6169 5668.0650 6.6667 -91360.9498 2776.2753 0.0000 0.0000 0.0000 -76695.2454 0.0000 -76695.2454 -76695.2454 0.0000 -3164.9594 -3148.9575 369451.9076 -3164.9594 -3148.9575 PRESSURE: 1930 -3626.31 -67.0102 -40.7588 -67.0102 -3672.61 -12.1283 -40.7588 -12.1283 -2181.98 GPRESSURE: 1930 -3612.73 -67.9827 -40.7881 -67.7195 -3658.16 -13.3764 -37.0653 -12.7401 -2169.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930 2585.6581 3630.3605 5668.0470 6.6614 -91364.2044 2776.5009 0.0000 0.0000 0.0000 -76696.9766 0.0000 -76696.9766 -76696.9766 0.0000 -3160.2975 -3146.6707 369451.9076 -3160.2975 -3146.6707 PRESSURE: 1931 -3618.63 -67.5581 -41.3681 -67.5581 -3667.1 -8.38626 -41.3681 -8.38626 -2171.55 GPRESSURE: 1931 -3610.28 -67.3659 -40.6218 -67.1089 -3653.88 -12.1532 -36.3236 -12.149 -2162.46 ENERGY: 1931 2588.4063 3632.4920 5668.0294 6.6544 -91370.7895 2777.0956 0.0000 0.0000 0.0000 -76698.1118 0.0000 -76698.1118 -76698.1118 0.0000 -3152.4270 -3142.2043 369451.9076 -3152.4270 -3142.2043 PRESSURE: 1932 -3608.67 -68.9568 -42.4638 -68.9568 -3661.77 -0.731489 -42.4638 -0.731489 -2156.19 GPRESSURE: 1932 -3605.19 -66.2267 -40.2669 -66.0455 -3645.42 -9.5861 -34.8699 -10.8864 -2149.62 ENERGY: 1932 2600.3129 3639.3330 5668.0677 6.6553 -91383.9844 2778.8731 0.0000 0.0000 0.0000 -76690.7424 0.0000 -76690.7424 -76690.7424 0.0000 -3142.2120 -3133.4088 369451.9076 -3142.2120 -3133.4088 LINE MINIMIZER BRACKET: DX 0.000794488 0.00158898 DU -1.13514 7.36931 DUDX -3401.06 593.248 8658.3 PRESSURE: 1933 -3619.63 -67.4677 -41.2736 -67.4677 -3667.76 -8.93508 -41.2736 -8.93508 -2172.96 GPRESSURE: 1933 -3610.62 -67.4499 -40.6389 -67.1917 -3654.48 -12.3321 -36.4242 -12.2328 -2163.42 ENERGY: 1933 2587.8700 3632.1255 5668.0304 6.6551 -91369.8056 2776.9963 0.0000 0.0000 0.0000 -76698.1282 0.0000 -76698.1282 -76698.1282 0.0000 -3153.4481 -3142.8374 369451.9076 -3153.4481 -3142.8374 LINE MINIMIZER BRACKET: DX 0.000677939 0.000116549 DU -1.15163 0.0164822 DUDX -3401.06 5.92396 593.248 LINE MINIMIZER REDUCING GRADIENT FROM 7112.73 TO 7.11273 PRESSURE: 1934 -3586.84 -69.8151 -42.921 -69.8151 -3634.13 -8.49845 -42.921 -8.49845 -2146.31 GPRESSURE: 1934 -3608.13 -69.9912 -44.0081 -71.1461 -3652.76 -10.8955 -39.0815 -10.6192 -2161.39 ENERGY: 1934 2578.5147 3630.3337 5667.9824 6.6138 -91362.2471 2776.8318 0.0000 0.0000 0.0000 -76701.9706 0.0000 -76701.9706 -76701.9706 0.0000 -3122.4261 -3140.7585 369451.9076 -3122.4261 -3140.7585 PRESSURE: 1935 -3555.91 -72.1212 -44.4705 -72.1212 -3602.36 -7.99537 -44.4705 -7.99537 -2121.51 GPRESSURE: 1935 -3605.77 -72.4436 -47.3407 -75.0292 -3651.12 -9.39604 -41.7086 -8.95596 -2159.66 ENERGY: 1935 2571.6658 3629.3937 5667.9554 6.5793 -91354.7251 2776.8582 0.0000 0.0000 0.0000 -76702.2728 0.0000 -76702.2728 -76702.2728 0.0000 -3093.2580 -3138.8492 369451.9076 -3093.2580 -3138.8492 PRESSURE: 1936 -3499.79 -76.8178 -47.485 -76.8178 -3544.54 -7.04234 -47.485 -7.04234 -2077.3 GPRESSURE: 1936 -3601.63 -77.2626 -54.146 -82.7662 -3648.24 -6.47969 -47.111 -5.72753 -2156.92 ENERGY: 1936 2565.5005 3630.0652 5667.9641 6.5306 -91339.8498 2777.4993 0.0000 0.0000 0.0000 -76692.2901 0.0000 -76692.2901 -76692.2901 0.0000 -3040.5437 -3135.5974 369451.9076 -3040.5437 -3135.5974 LINE MINIMIZER BRACKET: DX 0.000790439 0.00158088 DU -0.302206 9.98272 DUDX -2630.46 1859.72 10885.2 PRESSURE: 1937 -3568.47 -71.1672 -43.8518 -71.1672 -3615.31 -8.22433 -43.8518 -8.22433 -2131.57 GPRESSURE: 1937 -3606.69 -71.437 -45.9729 -73.4271 -3651.79 -10.0366 -40.6341 -9.66289 -2160.34 ENERGY: 1937 2574.2020 3629.6802 5667.9641 6.5928 -91357.8256 2776.8238 0.0000 0.0000 0.0000 -76702.5626 0.0000 -76702.5626 -76702.5626 0.0000 -3105.1148 -3139.6054 369451.9076 -3105.1148 -3139.6054 LINE MINIMIZER BRACKET: DX 0.000462615 0.000327824 DU -0.592013 0.289808 DUDX -2630.46 -3.79121 1859.72 LINE MINIMIZER REDUCING GRADIENT FROM 7896.29 TO 7.89629 PRESSURE: 1938 -3567.41 -67.7926 -40.493 -67.7926 -3617.02 -12.5426 -40.493 -12.5426 -2134 GPRESSURE: 1938 -3607.59 -67.2447 -43.0488 -71.659 -3656.31 -13.1653 -38.3917 -11.4567 -2163.58 ENERGY: 1938 2571.8976 3629.3401 5667.8627 6.5585 -91358.9402 2776.7686 0.0000 0.0000 0.0000 -76706.5127 0.0000 -76706.5127 -76706.5127 0.0000 -3106.1445 -3142.4947 369451.9076 -3106.1445 -3142.4947 PRESSURE: 1939 -3568.28 -64.3394 -37.0808 -64.3394 -3620.79 -16.8024 -37.0808 -16.8024 -2138.09 GPRESSURE: 1939 -3608.54 -62.8957 -40.1276 -69.7552 -3660.97 -16.2726 -36.1658 -13.2341 -2166.78 ENERGY: 1939 2572.4322 3629.9432 5667.7883 6.5378 -91359.9316 2776.9152 0.0000 0.0000 0.0000 -76706.3149 0.0000 -76706.3149 -76706.3149 0.0000 -3109.0528 -3145.4288 369451.9076 -3109.0528 -3145.4288 LINE MINIMIZER BRACKET: DX 0.000737431 0.000737431 DU -3.95013 0.197774 DUDX -7896.29 -2490.85 2921.1 PRESSURE: 1940 -3567.52 -66.2245 -38.9673 -66.2245 -3618.41 -14.48 -38.9673 -14.48 -2135.62 GPRESSURE: 1940 -3607.97 -65.2829 -41.7399 -70.7992 -3658.34 -14.5784 -37.394 -12.2681 -2165.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940 2571.7875 3629.4955 5667.8258 6.5475 -91359.3661 2776.8095 0.0000 0.0000 0.0000 -76706.9003 0.0000 -76706.9003 -76706.9003 0.0000 -3107.1861 -3143.7747 369451.9076 -3107.1861 -3143.7747 LINE MINIMIZER BRACKET: DX 0.000332874 0.000404556 DU -0.387599 0.585373 DUDX -2490.85 -49.1181 2921.1 PRESSURE: 1941 -3567.57 -66.049 -38.7829 -66.049 -3618.62 -14.7153 -38.7829 -14.7153 -2135.85 GPRESSURE: 1941 -3608.02 -65.0595 -41.5822 -70.7079 -3658.6 -14.7502 -37.2752 -12.3676 -2165.19 ENERGY: 1941 2571.8136 3629.5275 5667.8217 6.5463 -91359.4232 2776.8173 0.0000 0.0000 0.0000 -76706.8969 0.0000 -76706.8969 -76706.8969 0.0000 -3107.3462 -3143.9383 369451.9076 -3107.3462 -3143.9383 LINE MINIMIZER BRACKET: DX 0.000332874 4.04556e-05 DU -0.387599 0.00342629 DUDX -2490.85 -49.1181 247.684 PRESSURE: 1942 -3567.52 -66.1895 -38.9311 -66.1895 -3618.45 -14.5248 -38.9311 -14.5248 -2135.67 GPRESSURE: 1942 -3607.97 -65.2396 -41.7084 -70.7794 -3658.39 -14.6115 -37.3697 -12.2881 -2165.05 ENERGY: 1942 2571.7917 3629.5012 5667.8250 6.5472 -91359.3759 2776.8109 0.0000 0.0000 0.0000 -76706.8999 0.0000 -76706.8999 -76706.8999 0.0000 -3107.2143 -3143.8038 369451.9076 -3107.2143 -3143.8038 LINE MINIMIZER BRACKET: DX 0.000332874 7.42506e-06 DU -0.387599 0.000425333 DUDX -2490.85 -49.1181 5.38123 LINE MINIMIZER REDUCING GRADIENT FROM 7874.71 TO 7.87471 PRESSURE: 1943 -3589.5 -68.3384 -41.2529 -68.3384 -3637.77 -13.033 -41.2529 -13.033 -2151.92 GPRESSURE: 1943 -3614.01 -65.7019 -43.2881 -72.0439 -3659.3 -13.7506 -40.1073 -11.1119 -2168.08 ENERGY: 1943 2575.3277 3630.5062 5667.7590 6.5418 -91366.3300 2776.9303 0.0000 0.0000 0.0000 -76709.2650 0.0000 -76709.2650 -76709.2650 0.0000 -3126.3961 -3147.1338 369451.9076 -3126.3961 -3147.1338 PRESSURE: 1944 -3612.04 -70.3806 -43.5416 -70.3806 -3657.69 -11.5322 -43.5416 -11.5322 -2168.77 GPRESSURE: 1944 -3620.15 -66.0521 -44.8506 -73.1962 -3660.34 -12.887 -42.824 -9.94233 -2171.28 ENERGY: 1944 2579.5726 3631.7409 5667.6996 6.5383 -91373.3709 2777.1004 0.0000 0.0000 0.0000 -76710.7192 0.0000 -76710.7192 -76710.7192 0.0000 -3146.1663 -3150.5906 369451.9076 -3146.1663 -3150.5906 PRESSURE: 1945 -3658.47 -74.6106 -48.0422 -74.6106 -3698.89 -8.62618 -48.0422 -8.62618 -2203.75 GPRESSURE: 1945 -3632.4 -66.8693 -47.9361 -75.6273 -3662.31 -11.2968 -48.2134 -7.73881 -2177.66 ENERGY: 1945 2590.1933 3634.8993 5667.6006 6.5369 -91387.2976 2777.5946 0.0000 0.0000 0.0000 -76710.4728 0.0000 -76710.4728 -76710.4728 0.0000 -3187.0377 -3157.4564 369451.9076 -3187.0377 -3157.4564 LINE MINIMIZER BRACKET: DX 0.000364403 0.000728805 DU -1.45413 0.246307 DUDX -5169.02 -2458.8 2978.1 PRESSURE: 1946 -3632.22 -72.2279 -45.4957 -72.2279 -3675.51 -10.269 -45.4957 -10.269 -2183.94 GPRESSURE: 1946 -3625.54 -66.406 -46.1754 -74.2566 -3661.15 -12.1983 -45.1645 -8.9785 -2174.09 ENERGY: 1946 2583.8908 3633.0161 5667.6528 6.5367 -91379.4942 2777.2922 0.0000 0.0000 0.0000 -76711.1055 0.0000 -76711.1055 -76711.1055 0.0000 -3163.8888 -3153.5911 369451.9076 -3163.8888 -3153.5911 LINE MINIMIZER BRACKET: DX 0.000320368 0.000408437 DU -0.38635 0.632657 DUDX -2458.8 -72.0277 2978.1 PRESSURE: 1947 -3634.82 -72.4736 -45.7529 -72.4736 -3677.82 -10.1095 -45.7529 -10.1095 -2185.88 GPRESSURE: 1947 -3626.23 -66.4585 -46.3535 -74.4007 -3661.27 -12.1118 -45.472 -8.85888 -2174.43 ENERGY: 1947 2584.4808 3633.1915 5667.6472 6.5367 -91380.2712 2777.3195 0.0000 0.0000 0.0000 -76711.0955 0.0000 -76711.0955 -76711.0955 0.0000 -3166.1720 -3153.9722 369451.9076 -3166.1720 -3153.9722 LINE MINIMIZER BRACKET: DX 0.000320368 4.08437e-05 DU -0.38635 0.0100424 DUDX -2458.8 -72.0277 232.688 PRESSURE: 1948 -3632.5 -72.2527 -45.5171 -72.2527 -3675.77 -10.2445 -45.5171 -10.2445 -2184.16 GPRESSURE: 1948 -3625.61 -66.4092 -46.1879 -74.2702 -3661.16 -12.1815 -45.1915 -8.9584 -2174.13 ENERGY: 1948 2583.9572 3633.0359 5667.6522 6.5367 -91379.5806 2777.2953 0.0000 0.0000 0.0000 -76711.1033 0.0000 -76711.1033 -76711.1033 0.0000 -3164.1454 -3153.6325 369451.9076 -3164.1454 -3153.6325 LINE MINIMIZER BRACKET: DX 0.000320368 4.62703e-06 DU -0.38635 0.00218593 DUDX -2458.8 -72.0277 -37.5183 PRESSURE: 1949 -3632.22 -72.2279 -45.4957 -72.2279 -3675.51 -10.269 -45.4957 -10.269 -2183.94 GPRESSURE: 1949 -3625.54 -66.406 -46.1754 -74.2566 -3661.15 -12.1982 -45.1645 -8.9785 -2174.09 ENERGY: 1949 2583.8908 3633.0161 5667.6528 6.5367 -91379.4942 2777.2922 0.0000 0.0000 0.0000 -76711.1055 0.0000 -76711.1055 -76711.1055 0.0000 -3163.8888 -3153.5911 369451.9076 -3163.8888 -3153.5911 LINE MINIMIZER REDUCING GRADIENT FROM 7117.8 TO 7.1178 PRESSURE: 1950 -3641.69 -73.3228 -44.5329 -73.3228 -3690.46 -9.48846 -44.5329 -9.48846 -2195.44 GPRESSURE: 1950 -3626.67 -66.3703 -45.1804 -74.2238 -3666.47 -11.4614 -45.2149 -8.61234 -2178.78 TIMING: 1950 CPU: 270.458, 0.138941/step Wall: 270.458, 0.138941/step, 0.0791192 hours remaining, 2583.605469 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: 1950 2584.9389 3632.6544 5667.5853 6.5428 -91382.4294 2777.3720 0.0000 0.0000 0.0000 -76713.3359 0.0000 -76713.3359 -76713.3359 0.0000 -3175.8671 -3157.3064 369451.9076 -3175.8671 -3157.3064 PRESSURE: 1951 -3651.65 -74.3778 -43.6339 -74.3778 -3705.9 -8.66716 -43.6339 -8.66716 -2207.48 GPRESSURE: 1951 -3627.86 -66.3018 -44.268 -74.1473 -3671.84 -10.6951 -45.3382 -8.21566 -2183.62 ENERGY: 1951 2586.5796 3632.5072 5667.5230 6.5496 -91385.4206 2777.4977 0.0000 0.0000 0.0000 -76714.7634 0.0000 -76714.7634 -76714.7634 0.0000 -3188.3405 -3161.1049 369451.9076 -3188.3405 -3161.1049 PRESSURE: 1952 -3672.77 -76.4818 -41.7492 -76.4818 -3738.17 -7.08731 -41.7492 -7.08731 -2232.79 GPRESSURE: 1952 -3630.2 -66.1368 -42.4108 -73.9852 -3682.69 -9.24145 -45.5514 -7.51115 -2193.35 ENERGY: 1952 2591.6423 3632.8558 5667.4139 6.5653 -91391.3856 2777.8880 0.0000 0.0000 0.0000 -76715.0203 0.0000 -76715.0203 -76715.0203 0.0000 -3214.5777 -3168.7478 369451.9076 -3214.5777 -3168.7478 PRESSURE: 1953 -3720.56 -80.7074 -37.81 -80.7074 -3808.55 -3.78519 -37.81 -3.78519 -2288.8 GPRESSURE: 1953 -3635.45 -65.7927 -38.7587 -73.6564 -3705.01 -6.31753 -46.002 -6.08684 -2213.54 ENERGY: 1953 2608.9269 3636.1192 5667.2578 6.6050 -91403.6496 2779.2341 0.0000 0.0000 0.0000 -76705.5067 0.0000 -76705.5067 -76705.5067 0.0000 -3272.6375 -3184.6646 369451.9076 -3272.6375 -3184.6646 LINE MINIMIZER BRACKET: DX 0.000756816 0.00151363 DU -0.256907 9.5136 DUDX -2644.82 1840.87 10870 PRESSURE: 1954 -3663.62 -75.6017 -42.5479 -75.6017 -3724.33 -7.75924 -42.5479 -7.75924 -2221.86 GPRESSURE: 1954 -3629.18 -66.2131 -43.1877 -74.0627 -3678.1 -9.85556 -45.4555 -7.80707 -2189.19 ENERGY: 1954 2589.2150 3632.6042 5667.4574 6.5583 -91388.8510 2777.7005 0.0000 0.0000 0.0000 -76715.3155 0.0000 -76715.3155 -76715.3155 0.0000 -3203.2714 -3165.4922 369451.9076 -3203.2714 -3165.4922 LINE MINIMIZER BRACKET: DX 0.000437323 0.000319493 DU -0.552139 0.295231 DUDX -2644.82 -54.6172 1840.87 PRESSURE: 1955 -3664.49 -75.6904 -42.4567 -75.6904 -3725.69 -7.69071 -42.4567 -7.69071 -2222.94 GPRESSURE: 1955 -3629.26 -66.2061 -43.0984 -74.0558 -3678.55 -9.79288 -45.4533 -7.77684 -2189.6 ENERGY: 1955 2589.4387 3632.6224 5667.4529 6.5590 -91389.0902 2777.7178 0.0000 0.0000 0.0000 -76715.2994 0.0000 -76715.2994 -76715.2994 0.0000 -3204.3732 -3165.8021 369451.9076 -3204.3732 -3165.8021 LINE MINIMIZER BRACKET: DX 0.000437323 3.19493e-05 DU -0.552139 0.0161396 DUDX -2644.82 -54.6172 134.852 PRESSURE: 1956 -3663.71 -75.6128 -42.5381 -75.6128 -3724.46 -7.75518 -42.5381 -7.75518 -2221.97 GPRESSURE: 1956 -3629.19 -66.2149 -43.1779 -74.0647 -3678.14 -9.85262 -45.4546 -7.80678 -2189.23 ENERGY: 1956 2589.2372 3632.6059 5667.4570 6.5584 -91388.8732 2777.7022 0.0000 0.0000 0.0000 -76715.3125 0.0000 -76715.3125 -76715.3125 0.0000 -3203.3797 -3165.5214 369451.9076 -3203.3797 -3165.5214 LINE MINIMIZER BRACKET: DX 0.000437323 3.19493e-06 DU -0.552139 0.00306122 DUDX -2644.82 -54.6172 -35.6858 PRESSURE: 1957 -3663.62 -75.6017 -42.5479 -75.6017 -3724.33 -7.75924 -42.5479 -7.75924 -2221.86 GPRESSURE: 1957 -3629.18 -66.2131 -43.1877 -74.0627 -3678.1 -9.85556 -45.4555 -7.80706 -2189.19 ENERGY: 1957 2589.2150 3632.6042 5667.4574 6.5583 -91388.8510 2777.7005 0.0000 0.0000 0.0000 -76715.3155 0.0000 -76715.3155 -76715.3155 0.0000 -3203.2714 -3165.4922 369451.9076 -3203.2714 -3165.4922 LINE MINIMIZER REDUCING GRADIENT FROM 6996.37 TO 6.99637 PRESSURE: 1958 -3647.54 -74.2809 -42.8719 -74.2809 -3708.17 -7.27083 -42.8719 -7.27083 -2205.33 GPRESSURE: 1958 -3628.32 -66.0162 -44.5229 -73.8666 -3682.76 -7.41621 -47.9841 -5.62543 -2187.64 ENERGY: 1958 2581.7453 3629.5433 5667.3783 6.5790 -91381.4601 2777.1374 0.0000 0.0000 0.0000 -76719.0768 0.0000 -76719.0768 -76719.0768 0.0000 -3187.0093 -3166.2414 369451.9076 -3187.0093 -3166.2414 PRESSURE: 1959 -3633.03 -72.8378 -43.0747 -72.8378 -3693.86 -6.76699 -43.0747 -6.76699 -2190.32 GPRESSURE: 1959 -3627.45 -65.7046 -45.8021 -73.5595 -3687.62 -5.01074 -50.4406 -3.48879 -2186.08 ENERGY: 1959 2576.4520 3627.2239 5667.3178 6.6085 -91374.0625 2776.7485 0.0000 0.0000 0.0000 -76719.7119 0.0000 -76719.7119 -76719.7119 0.0000 -3172.4042 -3167.0490 369451.9076 -3172.4042 -3167.0490 PRESSURE: 1960 -3609.26 -69.8626 -43.0759 -69.8626 -3670.44 -5.73642 -43.0759 -5.73642 -2165.62 GPRESSURE: 1960 -3626.09 -64.9898 -48.1353 -72.8551 -3697.5 -0.314486 -55.1113 0.642322 -2183.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960 2572.3993 3624.8045 5667.2527 6.6941 -91359.5096 2776.5004 0.0000 0.0000 0.0000 -76711.8586 0.0000 -76711.8586 -76711.8586 0.0000 -3148.4388 -3169.1126 369451.9076 -3148.4388 -3169.1126 LINE MINIMIZER BRACKET: DX 0.000747137 0.00149427 DU -0.635083 7.85323 DUDX -2896.63 1204.46 9424.68 PRESSURE: 1961 -3637.03 -73.2519 -43.0288 -73.2519 -3697.84 -6.93392 -43.0288 -6.93392 -2194.44 GPRESSURE: 1961 -3627.62 -65.7864 -45.4332 -73.6392 -3686.15 -5.72808 -49.7288 -4.12919 -2186.42 ENERGY: 1961 2577.7781 3627.8270 5667.3336 6.5989 -91376.1572 2776.8444 0.0000 0.0000 0.0000 -76719.7751 0.0000 -76719.7751 -76719.7751 0.0000 -3176.4359 -3166.7289 369451.9076 -3176.4359 -3166.7289 LINE MINIMIZER BRACKET: DX 0.000528128 0.000219008 DU -0.698373 0.0632902 DUDX -2896.63 2.27408 1204.46 LINE MINIMIZER REDUCING GRADIENT FROM 8515.18 TO 8.51518 PRESSURE: 1962 -3626.81 -70.3647 -42.7631 -70.3647 -3677.78 -9.37423 -42.7631 -9.37423 -2190.09 GPRESSURE: 1962 -3626.67 -63.2271 -44.7045 -70.1464 -3678.98 -7.49673 -49.3074 -5.77454 -2190.24 ENERGY: 1962 2574.9776 3626.3982 5667.2717 6.6299 -91375.4960 2776.7569 0.0000 0.0000 0.0000 -76723.4617 0.0000 -76723.4617 -76723.4617 0.0000 -3164.8945 -3165.2943 369451.9076 -3164.8945 -3165.2943 PRESSURE: 1963 -3618.69 -67.3673 -42.3982 -67.3673 -3659.89 -11.9399 -42.3982 -11.9399 -2187.61 GPRESSURE: 1963 -3625.89 -60.5981 -43.9246 -66.591 -3672.01 -9.434 -48.8237 -7.613 -2194.15 ENERGY: 1963 2575.3167 3625.8337 5667.2316 6.6719 -91374.8045 2776.8802 0.0000 0.0000 0.0000 -76722.8704 0.0000 -76722.8704 -76722.8704 0.0000 -3155.3961 -3164.0172 369451.9076 -3155.3961 -3164.0172 LINE MINIMIZER BRACKET: DX 0.00066522 0.00066522 DU -3.68654 0.591311 DUDX -8515.18 -2235.54 4050.1 PRESSURE: 1964 -3623.7 -69.3407 -42.6402 -69.3407 -3671.11 -10.2992 -42.6402 -10.2992 -2188.98 GPRESSURE: 1964 -3626.41 -62.3313 -44.4276 -68.9191 -3676.45 -8.19042 -49.1362 -6.43097 -2191.62 ENERGY: 1964 2574.7382 3626.0969 5667.2548 6.6437 -91375.2563 2776.7767 0.0000 0.0000 0.0000 -76723.7459 0.0000 -76723.7459 -76723.7459 0.0000 -3161.2661 -3164.8242 369451.9076 -3161.2661 -3164.8242 LINE MINIMIZER BRACKET: DX 0.000237983 0.000427237 DU -0.284227 0.875539 DUDX -2235.54 12.0012 4050.1 PRESSURE: 1965 -3623.98 -69.4508 -42.6474 -69.4508 -3671.75 -10.2011 -42.6474 -10.2011 -2189.08 GPRESSURE: 1965 -3626.41 -62.4274 -44.4498 -69.0486 -3676.68 -8.11544 -49.1482 -6.36014 -2191.48 ENERGY: 1965 2574.7441 3626.1220 5667.2564 6.6423 -91375.2691 2776.7735 0.0000 0.0000 0.0000 -76723.7308 0.0000 -76723.7308 -76723.7308 0.0000 -3161.6054 -3164.8584 369451.9076 -3161.6054 -3164.8584 LINE MINIMIZER BRACKET: DX 2.37983e-05 0.000427237 DU -0.0150774 0.875539 DUDX -212.806 12.0012 4050.1 PRESSURE: 1966 -3623.73 -69.3525 -42.6421 -69.3525 -3671.18 -10.2899 -42.6421 -10.2899 -2188.99 GPRESSURE: 1966 -3626.41 -62.3416 -44.4311 -68.9327 -3676.47 -8.18347 -49.1387 -6.42443 -2191.61 ENERGY: 1966 2574.7386 3626.0994 5667.2550 6.6436 -91375.2578 2776.7764 0.0000 0.0000 0.0000 -76723.7449 0.0000 -76723.7449 -76723.7449 0.0000 -3161.3002 -3164.8279 369451.9076 -3161.3002 -3164.8279 LINE MINIMIZER BRACKET: DX 2.37983e-06 0.000427237 DU -0.00100775 0.875539 DUDX -10.4672 12.0012 4050.1 PRESSURE: 1967 -3623.71 -69.3418 -42.6403 -69.3418 -3671.12 -10.2981 -42.6403 -10.2981 -2188.98 GPRESSURE: 1967 -3626.41 -62.3323 -44.4278 -68.9204 -3676.45 -8.18954 -49.1363 -6.43011 -2191.62 ENERGY: 1967 2574.7383 3626.0971 5667.2549 6.6437 -91375.2569 2776.7767 0.0000 0.0000 0.0000 -76723.7463 0.0000 -76723.7463 -76723.7463 0.0000 -3161.2700 -3164.8250 369451.9076 -3161.2700 -3164.8250 LINE MINIMIZER BRACKET: DX 2.14185e-06 2.37983e-07 DU -0.00136682 0.000359078 DUDX -10.4672 9.75195 12.0012 PRESSURE: 1968 -3623.71 -69.3428 -42.6405 -69.3428 -3671.13 -10.2968 -42.6405 -10.2968 -2188.99 GPRESSURE: 1968 -3626.41 -62.3331 -44.4281 -68.9215 -3676.45 -8.18847 -49.1366 -6.42906 -2191.62 ENERGY: 1968 2574.7383 3626.0974 5667.2549 6.6437 -91375.2574 2776.7766 0.0000 0.0000 0.0000 -76723.7465 0.0000 -76723.7465 -76723.7465 0.0000 -3161.2735 -3164.8258 369451.9076 -3161.2735 -3164.8258 LINE MINIMIZER BRACKET: DX 1.92766e-06 2.14185e-07 DU -0.0016269 0.000260072 DUDX -10.4672 7.72954 9.75195 LINE MINIMIZER REDUCING GRADIENT FROM 7892 TO 7.892 PRESSURE: 1969 -3626.65 -71.2229 -42.5929 -71.2229 -3676.57 -8.36121 -42.5929 -8.36121 -2190.81 GPRESSURE: 1969 -3624.77 -64.4016 -43.6884 -69.6888 -3675.75 -6.94579 -48.0548 -5.16663 -2187.85 ENERGY: 1969 2577.7604 3626.5140 5667.2274 6.6455 -91381.3465 2777.1069 0.0000 0.0000 0.0000 -76726.0923 0.0000 -76726.0923 -76726.0923 0.0000 -3164.6745 -3162.7903 369451.9076 -3164.6745 -3162.7903 PRESSURE: 1970 -3630.12 -73.1256 -42.5309 -73.1256 -3682.45 -6.368 -42.5309 -6.368 -2193.04 GPRESSURE: 1970 -3623.21 -66.495 -42.9529 -70.4854 -3675.02 -5.65087 -46.9721 -3.85021 -2184.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970 2581.2895 3627.1090 5667.2054 6.6490 -91387.4450 2777.4829 0.0000 0.0000 0.0000 -76727.7091 0.0000 -76727.7091 -76727.7091 0.0000 -3168.5364 -3160.7662 369451.9076 -3168.5364 -3160.7662 PRESSURE: 1971 -3638.58 -76.7925 -42.3469 -76.7925 -3695.84 -2.43169 -42.3469 -2.43169 -2198.78 GPRESSURE: 1971 -3620.21 -70.5626 -41.4723 -71.9625 -3673.77 -3.12787 -44.7761 -1.26924 -2176.55 ENERGY: 1971 2589.8717 3628.8339 5667.1780 6.6610 -91399.7554 2778.3735 0.0000 0.0000 0.0000 -76728.8372 0.0000 -76728.8372 -76728.8372 0.0000 -3177.7320 -3156.8429 369451.9076 -3177.7320 -3156.8429 PRESSURE: 1972 -3661.1 -83.9551 -41.8489 -83.9551 -3728.24 5.58489 -41.8489 5.58489 -2215.6 GPRESSURE: 1972 -3614.22 -78.5784 -38.5611 -74.8369 -3671.31 2.0115 -40.3829 3.96186 -2161.85 ENERGY: 1972 2613.1634 3634.4226 5667.1898 6.7056 -91424.4874 2780.7182 0.0000 0.0000 0.0000 -76722.2878 0.0000 -76722.2878 -76722.2878 0.0000 -3201.6479 -3149.1273 369451.9076 -3201.6479 -3149.1273 LINE MINIMIZER BRACKET: DX 0.000685179 0.00137036 DU -1.12812 6.54939 DUDX -3689.13 526.64 9021.59 PRESSURE: 1973 -3637.43 -76.3528 -42.3726 -76.3528 -3694.08 -2.90682 -42.3726 -2.90682 -2197.97 GPRESSURE: 1973 -3620.55 -70.0716 -41.6515 -71.7861 -3673.88 -3.42925 -45.0424 -1.57972 -2177.43 ENERGY: 1973 2588.7234 3628.5870 5667.1802 6.6592 -91398.2328 2778.2557 0.0000 0.0000 0.0000 -76728.8274 0.0000 -76728.8274 -76728.8274 0.0000 -3176.4894 -3157.2853 369451.9076 -3176.4894 -3157.2853 LINE MINIMIZER BRACKET: DX 8.30251e-05 0.00137036 DU -0.00984608 6.54939 DUDX 14.7605 526.64 9021.59 PRESSURE: 1974 -3638.58 -76.7925 -42.3469 -76.7925 -3695.84 -2.43169 -42.3469 -2.43169 -2198.78 GPRESSURE: 1974 -3620.21 -70.5626 -41.4723 -71.9625 -3673.77 -3.12787 -44.7761 -1.26924 -2176.55 ENERGY: 1974 2589.8717 3628.8339 5667.1780 6.6610 -91399.7554 2778.3735 0.0000 0.0000 0.0000 -76728.8372 0.0000 -76728.8372 -76728.8372 0.0000 -3177.7320 -3156.8429 369451.9076 -3177.7320 -3156.8429 LINE MINIMIZER REDUCING GRADIENT FROM 7350.47 TO 7.35047 PRESSURE: 1975 -3621.28 -71.6481 -45.0498 -71.6481 -3678.48 -4.28586 -45.0498 -4.28586 -2184.27 GPRESSURE: 1975 -3612.09 -70.0621 -44.6326 -71.1386 -3665.6 -4.95433 -48.0986 -2.80834 -2167.35 ENERGY: 1975 2588.2751 3628.9241 5667.1536 6.6296 -91401.6606 2778.2868 0.0000 0.0000 0.0000 -76732.3914 0.0000 -76732.3914 -76732.3914 0.0000 -3161.3439 -3148.3467 369451.9076 -3161.3439 -3148.3467 PRESSURE: 1976 -3605.84 -66.4423 -47.6539 -66.4423 -3663.16 -6.11352 -47.6539 -6.11352 -2171.57 GPRESSURE: 1976 -3604.06 -69.529 -47.7526 -70.282 -3657.64 -6.77664 -51.3635 -4.34487 -2158.32 ENERGY: 1976 2588.6076 3629.7168 5667.1483 6.6028 -91403.7072 2778.3671 0.0000 0.0000 0.0000 -76733.2646 0.0000 -76733.2646 -76733.2646 0.0000 -3146.8571 -3140.0026 369451.9076 -3146.8571 -3140.0026 PRESSURE: 1977 -3580.36 -55.9678 -52.7101 -55.9678 -3637.99 -9.85359 -52.7101 -9.85359 -2151.52 GPRESSURE: 1977 -3587.95 -68.4477 -54.0242 -68.5873 -3641.76 -10.5411 -57.8749 -7.53905 -2140.73 ENERGY: 1977 2595.0877 3633.4104 5667.1954 6.5631 -91407.9485 2779.0438 0.0000 0.0000 0.0000 -76726.6480 0.0000 -76726.6480 -76726.6480 0.0000 -3123.2896 -3123.4793 369451.9076 -3123.2896 -3123.4793 LINE MINIMIZER BRACKET: DX 0.000676666 0.00135333 DU -0.873139 6.61658 DUDX -3291.49 779.764 8982.15 PRESSURE: 1978 -3608.61 -67.3897 -47.166 -67.3897 -3665.9 -5.75112 -47.166 -5.75112 -2173.81 GPRESSURE: 1978 -3605.56 -69.5961 -47.1634 -70.4116 -3659.13 -6.41397 -50.7493 -4.03673 -2159.99 ENERGY: 1978 2588.3973 3629.5138 5667.1478 6.6075 -91403.3092 2778.3391 0.0000 0.0000 0.0000 -76733.3037 0.0000 -76733.3037 -76733.3037 0.0000 -3149.4385 -3141.5614 369451.9076 -3149.4385 -3141.5614 LINE MINIMIZER BRACKET: DX 0.000549224 0.000127442 DU -0.912263 0.0391235 DUDX -3291.49 11.9718 779.764 PRESSURE: 1979 -3609.82 -67.8381 -46.9682 -67.8381 -3667.12 -5.61008 -46.9682 -5.61008 -2174.8 GPRESSURE: 1979 -3606.22 -69.664 -46.9218 -70.5053 -3659.79 -6.27218 -50.497 -3.91989 -2160.72 ENERGY: 1979 2588.3278 3629.4340 5667.1478 6.6096 -91403.1479 2778.3288 0.0000 0.0000 0.0000 -76733.2999 0.0000 -76733.2999 -76733.2999 0.0000 -3150.5809 -3142.2443 369451.9076 -3150.5809 -3142.2443 LINE MINIMIZER BRACKET: DX 5.49224e-05 0.000127442 DU -0.00380287 0.0391235 DUDX -318.726 11.9718 779.764 PRESSURE: 1980 -3608.72 -67.4325 -47.1475 -67.4325 -3666.02 -5.73765 -47.1475 -5.73765 -2173.91 GPRESSURE: 1980 -3605.62 -69.6014 -47.1404 -70.4191 -3659.2 -6.4006 -50.7257 -4.02572 -2160.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980 2588.3897 3629.5056 5667.1478 6.6077 -91403.2919 2778.3380 0.0000 0.0000 0.0000 -76733.3030 0.0000 -76733.3030 -76733.3030 0.0000 -3149.5510 -3141.6284 369451.9076 -3149.5510 -3141.6284 LINE MINIMIZER BRACKET: DX 5.49224e-06 0.000127442 DU -0.000657843 0.0391235 DUDX -21.1386 11.9718 779.764 PRESSURE: 1981 -3608.62 -67.3935 -47.1646 -67.3935 -3665.91 -5.75018 -47.1646 -5.75018 -2173.82 GPRESSURE: 1981 -3605.57 -69.5962 -47.1615 -70.412 -3659.14 -6.41306 -50.7475 -4.03602 -2160 ENERGY: 1981 2588.3965 3629.5130 5667.1478 6.6075 -91403.3075 2778.3390 0.0000 0.0000 0.0000 -76733.3037 0.0000 -76733.3037 -76733.3037 0.0000 -3149.4498 -3141.5682 369451.9076 -3149.4498 -3141.5682 LINE MINIMIZER BRACKET: DX 4.94302e-06 5.49224e-07 DU -0.000678429 2.05863e-05 DUDX -21.1386 8.65563 11.9718 PRESSURE: 1982 -3608.62 -67.3976 -47.1619 -67.3976 -3665.92 -5.74928 -47.1619 -5.74928 -2173.83 GPRESSURE: 1982 -3605.57 -69.5972 -47.1582 -70.4128 -3659.14 -6.41218 -50.7443 -4.0354 -2160 ENERGY: 1982 2588.3958 3629.5123 5667.1478 6.6075 -91403.3043 2778.3389 0.0000 0.0000 0.0000 -76733.3020 0.0000 -76733.3020 -76733.3020 0.0000 -3149.4582 -3141.5724 369451.9076 -3149.4582 -3141.5724 LINE MINIMIZER BRACKET: DX 4.94302e-07 5.49224e-07 DU -0.00173763 2.05863e-05 DUDX 5.68578 8.65563 11.9718 PRESSURE: 1983 -3608.62 -67.3935 -47.1646 -67.3935 -3665.91 -5.75018 -47.1646 -5.75018 -2173.82 GPRESSURE: 1983 -3605.57 -69.5962 -47.1615 -70.412 -3659.14 -6.41306 -50.7475 -4.03602 -2160 ENERGY: 1983 2588.3965 3629.5130 5667.1478 6.6075 -91403.3075 2778.3390 0.0000 0.0000 0.0000 -76733.3037 0.0000 -76733.3037 -76733.3037 0.0000 -3149.4498 -3141.5682 369451.9076 -3149.4498 -3141.5682 LINE MINIMIZER REDUCING GRADIENT FROM 6350.05 TO 6.35005 PRESSURE: 1984 -3582.53 -64.0319 -42.507 -64.0319 -3632.07 -3.67728 -42.507 -3.67728 -2154.81 GPRESSURE: 1984 -3602.94 -68.0916 -41.5839 -69.1524 -3652.76 -3.95928 -46.4627 -1.30511 -2163.52 ENERGY: 1984 2579.2100 3627.4561 5667.0939 6.5609 -91394.7028 2778.0753 0.0000 0.0000 0.0000 -76736.3065 0.0000 -76736.3065 -76736.3065 0.0000 -3123.1377 -3139.7421 369451.9076 -3123.1377 -3139.7421 PRESSURE: 1985 -3558.17 -60.5849 -37.7122 -60.5849 -3599.86 -1.63173 -37.7122 -1.63173 -2137.39 GPRESSURE: 1985 -3600.59 -66.5051 -35.9118 -67.8115 -3646.57 -1.55941 -42.0628 1.3655 -2167.37 ENERGY: 1985 2572.5395 3626.1097 5667.0581 6.5276 -91386.2102 2777.9442 0.0000 0.0000 0.0000 -76736.0311 0.0000 -76736.0311 -76736.0311 0.0000 -3098.4763 -3138.1792 369451.9076 -3098.4763 -3138.1792 LINE MINIMIZER BRACKET: DX 0.000740708 0.000740708 DU -3.00282 0.275419 DUDX -6350.05 -1853.42 2646.02 PRESSURE: 1986 -3572.21 -62.5869 -40.4947 -62.5869 -3618.44 -2.7898 -40.4947 -2.7898 -2147.36 GPRESSURE: 1986 -3601.95 -67.4214 -39.1997 -68.5822 -3650.14 -2.92248 -44.6102 -0.154408 -2165.09 ENERGY: 1986 2576.1264 3626.8090 5667.0768 6.5454 -91391.1556 2778.0045 0.0000 0.0000 0.0000 -76736.5935 0.0000 -76736.5935 -76736.5935 0.0000 -3112.6703 -3139.0614 369451.9076 -3112.6703 -3139.0614 LINE MINIMIZER BRACKET: DX 0.000308469 0.000432239 DU -0.286921 0.56234 DUDX -1853.42 19.9464 2646.02 PRESSURE: 1987 -3573.21 -62.7326 -40.7119 -62.7326 -3619.77 -2.88492 -40.7119 -2.88492 -2148.08 GPRESSURE: 1987 -3602.03 -67.4899 -39.4548 -68.6406 -3650.38 -3.03183 -44.8105 -0.275675 -2164.92 ENERGY: 1987 2576.4151 3626.8682 5667.0784 6.5468 -91391.4933 2778.0105 0.0000 0.0000 0.0000 -76736.5742 0.0000 -76736.5742 -76736.5742 0.0000 -3113.6873 -3139.1098 369451.9076 -3113.6873 -3139.1098 LINE MINIMIZER BRACKET: DX 3.08469e-05 0.000432239 DU -0.019239 0.56234 DUDX -167.364 19.9464 2646.02 PRESSURE: 1988 -3572.3 -62.5999 -40.5162 -62.5999 -3618.57 -2.79877 -40.5162 -2.79877 -2147.43 GPRESSURE: 1988 -3601.96 -67.4262 -39.2248 -68.5862 -3650.16 -2.93272 -44.63 -0.166198 -2165.07 ENERGY: 1988 2576.1551 3626.8149 5667.0769 6.5455 -91391.1855 2778.0051 0.0000 0.0000 0.0000 -76736.5880 0.0000 -76736.5880 -76736.5880 0.0000 -3112.7679 -3139.0620 369451.9076 -3112.7679 -3139.0620 LINE MINIMIZER BRACKET: DX 3.08469e-06 0.000432239 DU -0.0054412 0.56234 DUDX 1.21522 19.9464 2646.02 PRESSURE: 1989 -3572.21 -62.5869 -40.4947 -62.5869 -3618.44 -2.7898 -40.4947 -2.7898 -2147.36 GPRESSURE: 1989 -3601.95 -67.4214 -39.1997 -68.5822 -3650.14 -2.92248 -44.6102 -0.154408 -2165.09 ENERGY: 1989 2576.1264 3626.8090 5667.0768 6.5454 -91391.1556 2778.0045 0.0000 0.0000 0.0000 -76736.5935 0.0000 -76736.5935 -76736.5935 0.0000 -3112.6703 -3139.0614 369451.9076 -3112.6703 -3139.0614 LINE MINIMIZER REDUCING GRADIENT FROM 6955.92 TO 6.95592 PRESSURE: 1990 -3571.87 -65.3116 -41.8002 -65.3116 -3620.18 -1.66639 -41.8002 -1.66639 -2144.93 GPRESSURE: 1990 -3602.48 -68.8681 -40.0732 -70.3618 -3653.31 -2.6744 -45.7182 0.0494712 -2165.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990 2574.4312 3626.5253 5667.0219 6.5289 -91391.1674 2777.9704 0.0000 0.0000 0.0000 -76738.6897 0.0000 -76738.6897 -76738.6897 0.0000 -3112.3261 -3140.4881 369451.9076 -3112.3261 -3140.4881 PRESSURE: 1991 -3571.88 -67.9724 -43.1238 -67.9724 -3622.33 -0.574195 -43.1238 -0.574195 -2142.89 GPRESSURE: 1991 -3602.98 -70.2569 -40.9754 -72.0806 -3656.52 -2.45695 -46.8516 0.224337 -2166.3 ENERGY: 1991 2573.2116 3626.4091 5666.9720 6.5169 -91391.1791 2777.9710 0.0000 0.0000 0.0000 -76740.0986 0.0000 -76740.0986 -76740.0986 0.0000 -3112.3651 -3141.9307 369451.9076 -3112.3651 -3141.9307 PRESSURE: 1992 -3573.18 -73.3085 -45.6852 -73.3085 -3627.9 1.6336 -45.6852 1.6336 -2139.83 GPRESSURE: 1992 -3604.11 -73.064 -42.7252 -75.5467 -3663.07 -1.99702 -49.0489 0.597236 -2167.57 ENERGY: 1992 2572.1990 3626.6796 5666.8872 6.5061 -91391.2450 2778.0777 0.0000 0.0000 0.0000 -76740.8953 0.0000 -76740.8953 -76740.8953 0.0000 -3113.6370 -3144.9162 369451.9076 -3113.6370 -3144.9162 PRESSURE: 1993 -3580.82 -83.7852 -50.6532 -83.7852 -3643.89 5.93014 -50.6532 5.93014 -2138.27 GPRESSURE: 1993 -3606.76 -78.5376 -46.204 -82.3495 -3676.5 -1.18662 -53.3518 1.23555 -2170.67 ENERGY: 1993 2575.8935 3629.2322 5666.7778 6.5373 -91391.5935 2778.7284 0.0000 0.0000 0.0000 -76734.4245 0.0000 -76734.4245 -76734.4245 0.0000 -3120.9918 -3151.3101 369451.9076 -3120.9918 -3151.3101 LINE MINIMIZER BRACKET: DX 0.000692537 0.00138507 DU -0.796741 6.47087 DUDX -3078.74 805.788 8613.22 PRESSURE: 1994 -3572.77 -72.2231 -45.1367 -72.2231 -3626.63 1.18081 -45.1367 1.18081 -2140.35 GPRESSURE: 1994 -3603.86 -72.496 -42.3402 -74.8414 -3661.72 -2.08877 -48.572 0.52107 -2167.31 ENERGY: 1994 2572.2519 3626.5691 5666.9030 6.5069 -91391.2319 2778.0440 0.0000 0.0000 0.0000 -76740.9569 0.0000 -76740.9569 -76740.9569 0.0000 -3113.2504 -3144.2958 369451.9076 -3113.2504 -3144.2958 LINE MINIMIZER BRACKET: DX 0.000549908 0.000142629 DU -0.85831 0.0615687 DUDX -3078.74 5.07591 805.788 LINE MINIMIZER REDUCING GRADIENT FROM 8388.46 TO 8.38846 PRESSURE: 1995 -3609.77 -68.6124 -44.9363 -68.6124 -3668.21 -0.626321 -44.9363 -0.626321 -2166.59 GPRESSURE: 1995 -3612.64 -66.1619 -43.0178 -70.1659 -3672.94 -5.22475 -48.4264 -3.22943 -2171.8 ENERGY: 1995 2579.3877 3628.8717 5666.7751 6.5145 -91404.5913 2778.2496 0.0000 0.0000 0.0000 -76744.7928 0.0000 -76744.7928 -76744.7928 0.0000 -3148.1906 -3152.4587 369451.9076 -3148.1906 -3152.4587 PRESSURE: 1996 -3648.87 -64.9746 -44.6196 -64.9746 -3711.97 -2.43529 -44.6196 -2.43529 -2194.69 GPRESSURE: 1996 -3621.67 -59.7969 -43.6439 -65.4609 -3684.55 -8.38685 -48.1933 -7.00425 -2176.56 ENERGY: 1996 2588.4681 3631.8208 5666.6649 6.5285 -91418.2184 2778.6237 0.0000 0.0000 0.0000 -76746.1125 0.0000 -76746.1125 -76746.1125 0.0000 -3185.1752 -3160.9244 369451.9076 -3185.1752 -3160.9244 PRESSURE: 1997 -3732.54 -57.6411 -43.7116 -57.6411 -3805 -6.0914 -43.7116 -6.0914 -2255.86 GPRESSURE: 1997 -3639.69 -46.9875 -44.8079 -55.9952 -3707.9 -14.8273 -47.5547 -14.6329 -2186.28 ENERGY: 1997 2612.5127 3639.6619 5666.4978 6.5757 -91445.5161 2779.9038 0.0000 0.0000 0.0000 -76740.3642 0.0000 -76740.3642 -76740.3642 0.0000 -3264.4652 -3177.9537 369451.9076 -3264.4652 -3177.9537 LINE MINIMIZER BRACKET: DX 0.000625743 0.00125149 DU -1.31972 5.74831 DUDX -4082.67 250.273 9023.93 PRESSURE: 1998 -3644.89 -65.3282 -44.6445 -65.3282 -3707.52 -2.26369 -44.6445 -2.26369 -2191.8 GPRESSURE: 1998 -3620.78 -60.4238 -43.5717 -65.9226 -3683.39 -8.0783 -48.208 -6.63568 -2176.08 ENERGY: 1998 2587.4722 3631.4968 5666.6751 6.5268 -91416.8607 2778.5785 0.0000 0.0000 0.0000 -76746.1112 0.0000 -76746.1112 -76746.1112 0.0000 -3181.4027 -3160.0822 369451.9076 -3181.4027 -3160.0822 LINE MINIMIZER BRACKET: DX 6.25743e-05 0.00125149 DU -0.00125107 5.74831 DUDX -184.424 250.273 9023.93 PRESSURE: 1999 -3647.02 -65.1365 -44.6387 -65.1365 -3709.91 -2.35677 -44.6387 -2.35677 -2193.34 GPRESSURE: 1999 -3621.26 -60.086 -43.6176 -65.6723 -3684.01 -8.24443 -48.2077 -6.83406 -2176.33 ENERGY: 1999 2588.0045 3631.6700 5666.6696 6.5277 -91417.5876 2778.6025 0.0000 0.0000 0.0000 -76746.1132 0.0000 -76746.1132 -76746.1132 0.0000 -3183.4240 -3160.5324 369451.9076 -3183.4240 -3160.5324 LINE MINIMIZER BRACKET: DX 3.36017e-05 2.89727e-05 DU -0.00197881 0.00072774 DUDX -184.424 48.9622 250.273 PRESSURE: 2000 -3646.55 -65.1909 -44.6412 -65.1909 -3709.36 -2.33431 -44.6412 -2.33431 -2192.99 GPRESSURE: 2000 -3621.15 -60.1738 -43.6085 -65.7403 -3683.86 -8.20615 -48.2092 -6.78752 -2176.27 TIMING: 2000 CPU: 277.316, 0.137158/step Wall: 277.316, 0.137158/step, 0.0761991 hours remaining, 2583.421875 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 2587.8832 3631.6305 5666.6708 6.5275 -91417.4223 2778.5970 0.0000 0.0000 0.0000 -76746.1132 0.0000 -76746.1132 -76746.1132 0.0000 -3182.9644 -3160.4298 369451.9076 -3182.9644 -3160.4298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 LINE MINIMIZER BRACKET: DX 7.62714e-06 2.89727e-05 DU -1.42451e-05 0.00072774 DUDX -4.00115 48.9622 250.273 LINE MINIMIZER REDUCING GRADIENT FROM 9046.99 TO 9.04699 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.005 seconds, 2585.055 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2001 -3661.05 -66.589 -44.1641 -66.589 -3720.91 -0.115527 -44.1641 -0.115527 -2205.37 GPRESSURE: 2001 -3624.6 -61.5891 -44.4201 -68.6665 -3684.57 -4.58255 -48.0634 -2.85758 -2179.35 ENERGY: 2001 2589.5658 3632.0578 5666.5402 6.5354 -91423.3148 2778.6123 0.0000 0.0000 0.0000 -76750.0033 0.0000 -76750.0033 -76750.0033 0.0000 -3195.7773 -3162.8405 369451.9076 -3195.7773 -3162.8405 PRESSURE: 2002 -3677.5 -68.0835 -43.5974 -68.0835 -3734.47 2.14233 -43.5974 2.14233 -2219.54 GPRESSURE: 2002 -3627.98 -63.0907 -45.1995 -71.697 -3685.34 -0.964052 -47.8652 1.08624 -2182.48 ENERGY: 2002 2593.5895 3633.2271 5666.4294 6.5488 -91429.1957 2778.8231 0.0000 0.0000 0.0000 -76750.5779 0.0000 -76750.5779 -76750.5779 0.0000 -3210.5039 -3165.2672 369451.9076 -3210.5039 -3165.2672 PRESSURE: 2003 -3716.88 -71.1129 -42.1591 -71.1129 -3767.58 6.74394 -42.1591 6.74394 -2253.96 GPRESSURE: 2003 -3635.14 -66.1102 -46.6303 -77.7923 -3686.99 6.25312 -47.2559 8.97345 -2189.61 ENERGY: 2003 2608.6948 3637.7982 5666.2666 6.5916 -91441.3717 2779.8680 0.0000 0.0000 0.0000 -76742.1524 0.0000 -76742.1524 -76742.1524 0.0000 -3246.1404 -3170.5812 369451.9076 -3246.1404 -3170.5812 LINE MINIMIZER BRACKET: DX 0.000599252 0.0011985 DU -0.574536 8.42543 DUDX -3690.8 1691.15 12567.7 PRESSURE: 2004 -3672.01 -67.6088 -43.7731 -67.6088 -3729.95 1.42568 -43.7731 1.42568 -2214.83 GPRESSURE: 2004 -3626.88 -62.6141 -44.9379 -70.7318 -3685.11 -2.10893 -47.9202 -0.167555 -2181.48 ENERGY: 2004 2592.0509 3632.7733 5666.4626 6.5439 -91427.3170 2778.7340 0.0000 0.0000 0.0000 -76750.7524 0.0000 -76750.7524 -76750.7524 0.0000 -3205.5937 -3164.4886 369451.9076 -3205.5937 -3164.4886 LINE MINIMIZER BRACKET: DX 0.000408033 0.000191219 DU -0.74903 0.174494 DUDX -3690.8 -29.4133 1691.15 PRESSURE: 2005 -3672.55 -67.6613 -43.76 -67.6613 -3730.4 1.50676 -43.76 1.50676 -2215.29 GPRESSURE: 2005 -3626.98 -62.6659 -44.9675 -70.8337 -3685.14 -1.98512 -47.9191 -0.0329865 -2181.58 ENERGY: 2005 2592.1940 3632.8152 5666.4592 6.5444 -91427.5053 2778.7420 0.0000 0.0000 0.0000 -76750.7505 0.0000 -76750.7505 -76750.7505 0.0000 -3206.0762 -3164.5665 369451.9076 -3206.0762 -3164.5665 LINE MINIMIZER BRACKET: DX 0.000408033 1.91219e-05 DU -0.74903 0.00189199 DUDX -3690.8 -29.4133 142.54 PRESSURE: 2006 -3672.07 -67.6125 -43.7714 -67.6125 -3730 1.43514 -43.7714 1.43514 -2214.88 GPRESSURE: 2006 -3626.89 -62.6178 -44.9411 -70.7408 -3685.11 -2.0947 -47.92 -0.151957 -2181.49 ENERGY: 2006 2592.0671 3632.7780 5666.4622 6.5440 -91427.3392 2778.7349 0.0000 0.0000 0.0000 -76750.7529 0.0000 -76750.7529 -76750.7529 0.0000 -3205.6495 -3164.4981 369451.9076 -3205.6495 -3164.4981 LINE MINIMIZER BRACKET: DX 2.19092e-06 1.6931e-05 DU -0.000540278 0.00243227 DUDX -29.4133 -9.71627 142.54 PRESSURE: 2007 -3672.12 -67.6156 -43.7705 -67.6156 -3730.04 1.44642 -43.7705 1.44642 -2214.92 GPRESSURE: 2007 -3626.9 -62.6207 -44.9439 -70.7486 -3685.12 -2.07991 -47.9203 -0.135642 -2181.5 ENERGY: 2007 2592.0797 3632.7817 5666.4619 6.5440 -91427.3571 2778.7356 0.0000 0.0000 0.0000 -76750.7541 0.0000 -76750.7541 -76750.7541 0.0000 -3205.6935 -3164.5064 369451.9076 -3205.6935 -3164.5064 LINE MINIMIZER BRACKET: DX 1.6931e-06 1.52379e-05 DU -0.00121464 0.0036469 DUDX -9.71627 5.47109 142.54 LINE MINIMIZER REDUCING GRADIENT FROM 6964.86 TO 6.96486 PRESSURE: 2008 -3639.84 -67.0172 -41.0749 -67.0172 -3705.28 -1.97198 -41.0749 -1.97198 -2190.44 GPRESSURE: 2008 -3621.35 -63.1443 -43.2605 -71.2871 -3688.27 -4.84614 -45.6626 -2.19437 -2178.93 ENERGY: 2008 2582.0850 3629.7047 5666.3472 6.5648 -91417.3601 2778.4779 0.0000 0.0000 0.0000 -76754.1805 0.0000 -76754.1805 -76754.1805 0.0000 -3178.5176 -3162.8498 369451.9076 -3178.5176 -3162.8498 PRESSURE: 2009 -3609.16 -66.3985 -38.3012 -66.3985 -3682.02 -5.40734 -38.3012 -5.40734 -2167.5 GPRESSURE: 2009 -3615.88 -63.6606 -41.5447 -71.8306 -3691.48 -7.63299 -43.3503 -4.27985 -2176.59 ENERGY: 2009 2573.9489 3627.2495 5666.2524 6.6050 -91407.4292 2778.3775 0.0000 0.0000 0.0000 -76754.9960 0.0000 -76754.9960 -76754.9960 0.0000 -3152.8940 -3161.3171 369451.9076 -3152.8940 -3161.3171 PRESSURE: 2010 -3552.35 -64.9818 -32.731 -64.9818 -3640.24 -12.4738 -32.731 -12.4738 -2125.76 GPRESSURE: 2010 -3604.95 -64.5583 -38.2102 -72.7874 -3698.25 -13.3997 -38.7592 -8.62866 -2172.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010 2563.2417 3624.2085 5666.1220 6.7448 -91387.6129 2778.6767 0.0000 0.0000 0.0000 -76748.6192 0.0000 -76748.6192 -76748.6192 0.0000 -3106.1206 -3158.4345 369451.9076 -3106.1206 -3158.4345 LINE MINIMIZER BRACKET: DX 0.000674416 0.00134883 DU -0.81543 6.37677 DUDX -3096.76 775.836 8553.29 PRESSURE: 2011 -3615.05 -66.5446 -38.8441 -66.5446 -3686.43 -4.73451 -38.8441 -4.73451 -2171.88 GPRESSURE: 2011 -3616.96 -63.5853 -41.8776 -71.7468 -3690.83 -7.0878 -43.8015 -3.87016 -2177.05 ENERGY: 2011 2575.3930 3627.6804 5666.2693 6.5956 -91409.3711 2778.3845 0.0000 0.0000 0.0000 -76755.0483 0.0000 -76755.0483 -76755.0483 0.0000 -3157.7865 -3161.6140 369451.9076 -3157.7865 -3161.6140 LINE MINIMIZER BRACKET: DX 0.000542613 0.000131802 DU -0.867787 0.0523569 DUDX -3096.76 18.6387 775.836 PRESSURE: 2012 -3617.47 -66.6046 -39.0612 -66.6046 -3688.29 -4.44306 -39.0612 -4.44306 -2173.69 GPRESSURE: 2012 -3617.39 -63.554 -42.0087 -71.7122 -3690.6 -6.84779 -43.9812 -3.68729 -2177.23 ENERGY: 2012 2576.0081 3627.8647 5666.2765 6.5920 -91410.1724 2778.3891 0.0000 0.0000 0.0000 -76755.0420 0.0000 -76755.0420 -76755.0420 0.0000 -3159.8190 -3161.7383 369451.9076 -3159.8190 -3161.7383 LINE MINIMIZER BRACKET: DX 5.42613e-05 0.000131802 DU -0.00632765 0.0523569 DUDX -293.011 18.6387 775.836 PRESSURE: 2013 -3615.29 -66.5479 -38.8648 -66.5479 -3686.62 -4.7043 -38.8648 -4.7043 -2172.06 GPRESSURE: 2013 -3617.01 -63.5798 -41.89 -71.7409 -3690.81 -7.06283 -43.8185 -3.85128 -2177.07 ENERGY: 2013 2575.4540 3627.6986 5666.2701 6.5952 -91409.4514 2778.3849 0.0000 0.0000 0.0000 -76755.0487 0.0000 -76755.0487 -76755.0487 0.0000 -3157.9895 -3161.6269 369451.9076 -3157.9895 -3161.6269 LINE MINIMIZER BRACKET: DX 4.88352e-05 5.42613e-06 DU -0.0066629 0.000335249 DUDX -293.011 -12.5155 18.6387 PRESSURE: 2014 -3615.26 -66.5477 -38.864 -66.5477 -3686.59 -4.7078 -38.864 -4.7078 -2172.04 GPRESSURE: 2014 -3617 -63.5805 -41.89 -71.7418 -3690.81 -7.06575 -43.8181 -3.85364 -2177.06 ENERGY: 2014 2575.4479 3627.6968 5666.2700 6.5953 -91409.4408 2778.3848 0.0000 0.0000 0.0000 -76755.0460 0.0000 -76755.0460 -76755.0460 0.0000 -3157.9665 -3161.6227 369451.9076 -3157.9665 -3161.6227 LINE MINIMIZER BRACKET: DX 4.88352e-05 5.42613e-07 DU -0.0066629 0.00262784 DUDX -293.011 -12.5155 -9.40353 PRESSURE: 2015 -3615.29 -66.5479 -38.8648 -66.5479 -3686.62 -4.7043 -38.8648 -4.7043 -2172.06 GPRESSURE: 2015 -3617.01 -63.5797 -41.89 -71.7409 -3690.81 -7.06283 -43.8185 -3.85128 -2177.07 ENERGY: 2015 2575.4540 3627.6986 5666.2701 6.5952 -91409.4514 2778.3849 0.0000 0.0000 0.0000 -76755.0487 0.0000 -76755.0487 -76755.0487 0.0000 -3157.9895 -3161.6269 369451.9076 -3157.9895 -3161.6269 LINE MINIMIZER REDUCING GRADIENT FROM 8365.37 TO 8.36537 PRESSURE: 2016 -3595.49 -68.1472 -40.6623 -68.1472 -3666.54 -6.20675 -40.6623 -6.20675 -2158.86 GPRESSURE: 2016 -3609.55 -65.2112 -43.5132 -73.1308 -3682.36 -8.19229 -45.5948 -5.45112 -2174.07 ENERGY: 2016 2572.2478 3625.8248 5666.1461 6.6355 -91407.4563 2778.1563 0.0000 0.0000 0.0000 -76758.4459 0.0000 -76758.4459 -76758.4459 0.0000 -3140.2956 -3155.3247 369451.9076 -3140.2956 -3155.3247 PRESSURE: 2017 -3577.53 -69.7056 -42.3901 -69.7056 -3648.39 -7.81186 -42.3901 -7.81186 -2147.36 GPRESSURE: 2017 -3602.17 -66.8014 -45.1084 -74.4853 -3674.13 -9.43305 -47.3103 -7.16172 -2171.24 ENERGY: 2017 2571.4509 3624.6571 5666.0434 6.6977 -91405.5191 2778.1206 0.0000 0.0000 0.0000 -76758.5495 0.0000 -76758.5495 -76758.5495 0.0000 -3124.4234 -3149.1799 369451.9076 -3124.4234 -3149.1799 PRESSURE: 2018 -3547.38 -72.6859 -45.5079 -72.6859 -3617.55 -11.1465 -45.5079 -11.1465 -2129.68 GPRESSURE: 2018 -3587.9 -69.8097 -48.0671 -77.0865 -3658.03 -12.0562 -50.4349 -10.7232 -2166.33 ENERGY: 2018 2577.1077 3624.4418 5665.9018 6.8876 -91401.9068 2778.6680 0.0000 0.0000 0.0000 -76748.9000 0.0000 -76748.9000 -76748.9000 0.0000 -3098.2046 -3137.4174 369451.9076 -3098.2046 -3137.4174 LINE MINIMIZER BRACKET: DX 0.000605565 0.00121113 DU -0.103673 9.64955 DUDX -2968.38 2450.57 13381.9 PRESSURE: 2019 -3585.67 -68.9711 -41.5831 -68.9711 -3656.67 -7.0482 -41.5831 -7.0482 -2152.52 GPRESSURE: 2019 -3605.58 -66.0527 -44.3603 -73.8449 -3677.98 -8.83721 -46.5062 -6.34802 -2172.54 ENERGY: 2019 2571.5232 3625.1149 5666.0887 6.6659 -91406.4209 2778.1127 0.0000 0.0000 0.0000 -76758.9155 0.0000 -76758.9155 -76758.9155 0.0000 -3131.6187 -3152.0344 369451.9076 -3131.6187 -3152.0344 LINE MINIMIZER BRACKET: DX 0.000322554 0.000283011 DU -0.469604 0.365931 DUDX -2968.38 -84.9456 2450.57 PRESSURE: 2020 -3584.87 -69.0625 -41.677 -69.0625 -3655.84 -7.12931 -41.677 -7.12931 -2152 GPRESSURE: 2020 -3605.27 -66.1446 -44.4469 -73.9272 -3677.61 -8.90157 -46.5995 -6.43369 -2172.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020 2571.4922 3625.0622 5666.0840 6.6689 -91406.3493 2778.1115 0.0000 0.0000 0.0000 -76758.9305 0.0000 -76758.9305 -76758.9305 0.0000 -3130.9014 -3151.7681 369451.9076 -3130.9014 -3151.7681 LINE MINIMIZER BRACKET: DX 2.83011e-05 0.00025471 DU -0.015073 0.381004 DUDX -84.9456 168.297 2450.57 PRESSURE: 2021 -3584.96 -69.0522 -41.6627 -69.0522 -3655.94 -7.12338 -41.6627 -7.12338 -2152.08 GPRESSURE: 2021 -3605.31 -66.1335 -44.4337 -73.9181 -3677.66 -8.89774 -46.5856 -6.42758 -2172.45 ENERGY: 2021 2571.4957 3625.0684 5666.0846 6.6685 -91406.3636 2778.1116 0.0000 0.0000 0.0000 -76758.9349 0.0000 -76758.9349 -76758.9349 0.0000 -3130.9933 -3151.8060 369451.9076 -3130.9933 -3151.8060 LINE MINIMIZER BRACKET: DX 2.49033e-05 3.3978e-06 DU -0.0193964 0.0043234 DUDX -84.9456 137.872 168.297 PRESSURE: 2022 -3585.03 -69.0439 -41.6542 -69.0439 -3656.01 -7.11623 -41.6542 -7.11623 -2152.12 GPRESSURE: 2022 -3605.34 -66.1255 -44.4259 -73.9106 -3677.69 -8.89199 -46.5769 -6.41997 -2172.46 ENERGY: 2022 2571.4982 3625.0730 5666.0850 6.6683 -91406.3695 2778.1117 0.0000 0.0000 0.0000 -76758.9333 0.0000 -76758.9333 -76758.9333 0.0000 -3131.0559 -3151.8290 369451.9076 -3131.0559 -3151.8290 LINE MINIMIZER BRACKET: DX 2.49033e-06 3.3978e-06 DU -0.00155618 0.0043234 DUDX 115.621 137.872 168.297 PRESSURE: 2023 -3584.96 -69.0522 -41.6627 -69.0522 -3655.94 -7.12338 -41.6627 -7.12338 -2152.08 GPRESSURE: 2023 -3605.31 -66.1335 -44.4337 -73.9181 -3677.66 -8.89774 -46.5856 -6.42758 -2172.45 ENERGY: 2023 2571.4957 3625.0684 5666.0846 6.6685 -91406.3636 2778.1116 0.0000 0.0000 0.0000 -76758.9349 0.0000 -76758.9349 -76758.9349 0.0000 -3130.9933 -3151.8060 369451.9076 -3130.9933 -3151.8060 LINE MINIMIZER REDUCING GRADIENT FROM 7644.74 TO 7.64474 PRESSURE: 2024 -3603.64 -71.4749 -43.8232 -71.4749 -3674.19 -6.81832 -43.8232 -6.81832 -2167 GPRESSURE: 2024 -3604.99 -67.6687 -44.3598 -75.5232 -3676.13 -6.69846 -47.6041 -5.62664 -2170.93 ENERGY: 2024 2580.6019 3626.2733 5665.9564 6.6830 -91420.3005 2778.3271 0.0000 0.0000 0.0000 -76762.4586 0.0000 -76762.4586 -76762.4586 0.0000 -3148.2753 -3150.6829 369451.9076 -3148.2753 -3150.6829 PRESSURE: 2025 -3624.01 -73.926 -45.9888 -73.926 -3694.06 -6.3925 -45.9888 -6.3925 -2183.57 GPRESSURE: 2025 -3604.69 -69.2384 -44.3141 -77.1788 -3674.61 -4.38823 -48.6366 -4.71408 -2169.61 ENERGY: 2025 2591.3151 3628.1115 5665.8446 6.7034 -91434.3381 2778.7242 0.0000 0.0000 0.0000 -76763.6391 0.0000 -76763.6391 -76763.6391 0.0000 -3167.2156 -3149.6389 369451.9076 -3167.2156 -3149.6389 PRESSURE: 2026 -3669.95 -78.7233 -50.286 -78.7233 -3738.74 -5.70619 -50.286 -5.70619 -2221.33 GPRESSURE: 2026 -3604.26 -72.2761 -44.2691 -80.4284 -3671.66 0.0327777 -50.6617 -3.05506 -2167.27 ENERGY: 2026 2617.6138 3633.6862 5665.6704 6.7618 -91462.6819 2780.1032 0.0000 0.0000 0.0000 -76758.8465 0.0000 -76758.8465 -76758.8465 0.0000 -3210.0072 -3147.7319 369451.9076 -3210.0072 -3147.7319 LINE MINIMIZER BRACKET: DX 0.000623277 0.00124655 DU -1.1805 4.79261 DUDX -3861.09 -44.7892 7707.38 PRESSURE: 2027 -3628.33 -74.3785 -46.417 -74.3785 -3698.2 -6.30014 -46.417 -6.30014 -2187.07 GPRESSURE: 2027 -3604.68 -69.5138 -44.3048 -77.4731 -3674.28 -3.92314 -48.8364 -4.52649 -2169.36 ENERGY: 2027 2593.6517 3628.5551 5665.8242 6.7082 -91437.1580 2778.8263 0.0000 0.0000 0.0000 -76763.5925 0.0000 -76763.5925 -76763.5925 0.0000 -3171.2024 -3149.4387 369451.9076 -3171.2024 -3149.4387 LINE MINIMIZER BRACKET: DX 0.000623277 0.000124655 DU -1.1805 0.0466031 DUDX -3861.09 -44.7892 723.077 PRESSURE: 2028 -3624.46 -73.9691 -46.0345 -73.9691 -3694.48 -6.38399 -46.0345 -6.38399 -2183.92 GPRESSURE: 2028 -3604.71 -69.2643 -44.3154 -77.2069 -3674.59 -4.34233 -48.6592 -4.69555 -2169.59 ENERGY: 2028 2591.5459 3628.1547 5665.8426 6.7039 -91434.6284 2778.7341 0.0000 0.0000 0.0000 -76763.6472 0.0000 -76763.6472 -76763.6472 0.0000 -3167.6202 -3149.6277 369451.9076 -3167.6202 -3149.6277 LINE MINIMIZER BRACKET: DX 1.24655e-05 0.00011219 DU -0.00806079 0.0546639 DUDX -44.7892 31.8673 723.077 PRESSURE: 2029 -3624.42 -73.9661 -46.0298 -73.9661 -3694.43 -6.38734 -46.0298 -6.38734 -2183.88 GPRESSURE: 2029 -3604.71 -69.2631 -44.315 -77.2053 -3674.58 -4.34946 -48.657 -4.69991 -2169.59 ENERGY: 2029 2591.5228 3628.1504 5665.8428 6.7038 -91434.5967 2778.7331 0.0000 0.0000 0.0000 -76763.6439 0.0000 -76763.6439 -76763.6439 0.0000 -3167.5770 -3149.6261 369451.9076 -3167.5770 -3149.6261 LINE MINIMIZER BRACKET: DX 1.24655e-06 0.00011219 DU -0.00334253 0.0546639 DUDX 24.1876 31.8673 723.077 PRESSURE: 2030 -3624.46 -73.9691 -46.0345 -73.9691 -3694.48 -6.38399 -46.0345 -6.38399 -2183.92 GPRESSURE: 2030 -3604.71 -69.2643 -44.3154 -77.2069 -3674.59 -4.34233 -48.6592 -4.69555 -2169.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030 2591.5459 3628.1547 5665.8426 6.7039 -91434.6284 2778.7341 0.0000 0.0000 0.0000 -76763.6472 0.0000 -76763.6472 -76763.6472 0.0000 -3167.6202 -3149.6277 369451.9076 -3167.6202 -3149.6277 LINE MINIMIZER REDUCING GRADIENT FROM 6551.82 TO 6.55182 PRESSURE: 2031 -3617.15 -77.1708 -45.8999 -77.1708 -3688.64 -9.74328 -45.8999 -9.74328 -2177.8 GPRESSURE: 2031 -3602.18 -72.9538 -43.3013 -79.9751 -3676.56 -7.48823 -47.6905 -8.20904 -2166.27 ENERGY: 2031 2590.5983 3626.6555 5665.7159 6.6548 -91435.3282 2778.7619 0.0000 0.0000 0.0000 -76766.9417 0.0000 -76766.9417 -76766.9417 0.0000 -3161.1951 -3148.3352 369451.9076 -3161.1951 -3148.3352 PRESSURE: 2032 -3611.19 -80.3874 -45.7851 -80.3874 -3684.29 -13.1079 -45.7851 -13.1079 -2173.07 GPRESSURE: 2032 -3599.64 -76.6562 -42.3379 -82.754 -3678.67 -10.6434 -46.7571 -11.7366 -2163.09 ENERGY: 2032 2591.0673 3625.6702 5665.6042 6.6144 -91436.1272 2778.9521 0.0000 0.0000 0.0000 -76768.2191 0.0000 -76768.2191 -76768.2191 0.0000 -3156.1868 -3147.1320 369451.9076 -3156.1868 -3147.1320 PRESSURE: 2033 -3603.7 -86.95 -45.5092 -86.95 -3679.64 -19.8536 -45.5092 -19.8536 -2167.43 GPRESSURE: 2033 -3594.8 -84.1685 -40.4514 -88.4494 -3682.87 -16.9811 -44.8997 -18.819 -2156.78 ENERGY: 2033 2596.2572 3625.2421 5665.4258 6.5592 -91437.8937 2779.8527 0.0000 0.0000 0.0000 -76764.5567 0.0000 -76764.5567 -76764.5567 0.0000 -3150.2582 -3144.8186 369451.9076 -3150.2582 -3144.8186 LINE MINIMIZER BRACKET: DX 0.00066745 0.0013349 DU -1.27741 3.66241 DUDX -3470.45 -378.354 5854.69 PRESSURE: 2034 -3610.24 -81.0407 -45.7575 -81.0407 -3683.58 -13.7683 -45.7575 -13.7683 -2172.27 GPRESSURE: 2034 -3599.21 -77.4042 -42.1418 -83.3215 -3679.09 -11.2623 -46.5696 -12.4304 -2162.44 ENERGY: 2034 2591.3310 3625.5348 5665.5836 6.6073 -91436.3070 2779.0103 0.0000 0.0000 0.0000 -76768.2399 0.0000 -76768.2399 -76768.2399 0.0000 -3155.3630 -3146.9108 369451.9076 -3155.3630 -3146.9108 LINE MINIMIZER BRACKET: DX 0.00013349 0.00120141 DU -0.020791 3.68321 DUDX -378.354 241.798 5854.69 PRESSURE: 2035 -3610.52 -80.8453 -45.7673 -80.8453 -3683.82 -13.567 -45.7673 -13.567 -2172.52 GPRESSURE: 2035 -3599.33 -77.1786 -42.2019 -83.1523 -3678.99 -11.0728 -46.6278 -12.2197 -2162.65 ENERGY: 2035 2591.2448 3625.5738 5665.5898 6.6094 -91436.2622 2778.9919 0.0000 0.0000 0.0000 -76768.2525 0.0000 -76768.2525 -76768.2525 0.0000 -3155.6183 -3146.9883 369451.9076 -3155.6183 -3146.9883 LINE MINIMIZER BRACKET: DX 9.28942e-05 4.05959e-05 DU -0.0333123 0.0125213 DUDX -378.354 53.1511 241.798 PRESSURE: 2036 -3610.57 -80.8022 -45.7701 -80.8022 -3683.87 -13.5309 -45.7701 -13.5309 -2172.58 GPRESSURE: 2036 -3599.35 -77.1288 -42.2166 -83.1152 -3678.97 -11.0396 -46.6414 -12.1811 -2162.7 ENERGY: 2036 2591.2258 3625.5830 5665.5912 6.6099 -91436.2512 2778.9877 0.0000 0.0000 0.0000 -76768.2535 0.0000 -76768.2535 -76768.2535 0.0000 -3155.6767 -3147.0053 369451.9076 -3155.6767 -3147.0053 LINE MINIMIZER BRACKET: DX 8.36048e-05 9.28942e-06 DU -0.0343457 0.0010334 DUDX -378.354 9.94333 53.1511 PRESSURE: 2037 -3610.63 -80.7646 -45.7727 -80.7646 -3683.91 -13.488 -45.7727 -13.488 -2172.63 GPRESSURE: 2037 -3599.38 -77.0855 -42.23 -83.0829 -3678.93 -10.999 -46.6542 -12.1359 -2162.74 ENERGY: 2037 2591.2090 3625.5913 5665.5925 6.6104 -91436.2393 2778.9841 0.0000 0.0000 0.0000 -76768.2520 0.0000 -76768.2520 -76768.2520 0.0000 -3155.7272 -3147.0185 369451.9076 -3155.7272 -3147.0185 LINE MINIMIZER BRACKET: DX 8.36048e-06 9.28942e-06 DU -0.00147623 0.0010334 DUDX -28.9039 9.94333 53.1511 PRESSURE: 2038 -3610.59 -80.798 -45.7701 -80.798 -3683.88 -13.5264 -45.7701 -13.5264 -2172.59 GPRESSURE: 2038 -3599.36 -77.1242 -42.2176 -83.1116 -3678.96 -11.0353 -46.6423 -12.1764 -2162.7 ENERGY: 2038 2591.2241 3625.5838 5665.5914 6.6100 -91436.2515 2778.9874 0.0000 0.0000 0.0000 -76768.2549 0.0000 -76768.2549 -76768.2549 0.0000 -3155.6833 -3147.0083 369451.9076 -3155.6833 -3147.0083 LINE MINIMIZER BRACKET: DX 7.52443e-06 8.36048e-07 DU -0.00287408 0.00139785 DUDX -28.9039 6.0689 9.94333 LINE MINIMIZER REDUCING GRADIENT FROM 6955.78 TO 6.95578 PRESSURE: 2039 -3587.93 -80.4118 -46.6636 -80.4118 -3656.26 -8.99508 -46.6636 -8.99508 -2155.17 GPRESSURE: 2039 -3597.9 -76.4487 -43.365 -81.0025 -3671.64 -7.56983 -46.8334 -8.59322 -2162.6 ENERGY: 2039 2582.6596 3623.1253 5665.4447 6.5612 -91427.6251 2778.2824 0.0000 0.0000 0.0000 -76771.5520 0.0000 -76771.5520 -76771.5520 0.0000 -3133.1215 -3144.0452 369451.9076 -3133.1215 -3144.0452 PRESSURE: 2040 -3566.59 -79.9802 -47.6683 -79.9802 -3629.89 -4.37769 -47.6683 -4.37769 -2139.06 GPRESSURE: 2040 -3596.34 -75.7381 -44.6253 -78.8693 -3664.19 -4.02697 -47.1208 -4.93573 -2162.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040 2575.7891 3621.2159 5665.3194 6.5354 -91418.8896 2777.7547 0.0000 0.0000 0.0000 -76772.2752 0.0000 -76772.2752 -76772.2752 0.0000 -3111.8482 -3141.0083 369451.9076 -3111.8482 -3141.0083 PRESSURE: 2041 -3528.49 -78.9632 -49.6769 -78.9632 -3581.47 4.66426 -49.6769 4.66426 -2111.42 GPRESSURE: 2041 -3593.5 -74.2023 -47.1541 -74.5105 -3649.5 2.86695 -47.6453 2.16041 -2163 ENERGY: 2041 2567.1173 3619.0454 5665.1333 6.5523 -91401.7184 2777.2662 0.0000 0.0000 0.0000 -76766.6038 0.0000 -76766.6038 -76766.6038 0.0000 -3073.7939 -3135.3328 369451.9076 -3073.7939 -3135.3328 LINE MINIMIZER BRACKET: DX 0.000638313 0.00127663 DU -0.723219 5.6714 DUDX -3184.93 592.189 8180.77 PRESSURE: 2042 -3570.11 -80.0446 -47.4843 -80.0446 -3634.29 -5.14632 -47.4843 -5.14632 -2141.72 GPRESSURE: 2042 -3596.56 -75.8501 -44.398 -79.222 -3665.43 -4.60831 -47.0592 -5.53998 -2162.5 ENERGY: 2042 2576.8480 3621.5045 5665.3394 6.5382 -91420.3606 2777.8323 0.0000 0.0000 0.0000 -76772.2982 0.0000 -76772.2982 -76772.2982 0.0000 -3115.3703 -3141.4980 369451.9076 -3115.3703 -3141.4980 LINE MINIMIZER BRACKET: DX 0.00052876 0.000109553 DU -0.746181 0.0229617 DUDX -3184.93 -56.6601 592.189 PRESSURE: 2043 -3569.73 -80.0472 -47.504 -80.0472 -3633.83 -5.05519 -47.504 -5.05519 -2141.43 GPRESSURE: 2043 -3596.54 -75.847 -44.4229 -79.1941 -3665.31 -4.53815 -47.0652 -5.4666 -2162.5 ENERGY: 2043 2576.7330 3621.4730 5665.3372 6.5379 -91420.2042 2777.8238 0.0000 0.0000 0.0000 -76772.2993 0.0000 -76772.2993 -76772.2993 0.0000 -3114.9937 -3141.4461 369451.9076 -3114.9937 -3141.4461 LINE MINIMIZER BRACKET: DX 1.16566e-05 9.7896e-05 DU -0.00118145 0.0241432 DUDX -56.6601 12.3692 592.189 PRESSURE: 2044 -3569.77 -80.0485 -47.5032 -80.0485 -3633.87 -5.06359 -47.5032 -5.06359 -2141.45 GPRESSURE: 2044 -3596.54 -75.8488 -44.4216 -79.1986 -3665.32 -4.54466 -47.0659 -5.47317 -2162.49 ENERGY: 2044 2576.7445 3621.4762 5665.3374 6.5379 -91420.2186 2777.8246 0.0000 0.0000 0.0000 -76772.2980 0.0000 -76772.2980 -76772.2980 0.0000 -3115.0301 -3141.4500 369451.9076 -3115.0301 -3141.4500 LINE MINIMIZER BRACKET: DX 1.16566e-06 9.7896e-05 DU -0.00133601 0.0241432 DUDX 5.47 12.3692 592.189 PRESSURE: 2045 -3569.73 -80.0472 -47.504 -80.0472 -3633.83 -5.05519 -47.504 -5.05519 -2141.43 GPRESSURE: 2045 -3596.54 -75.847 -44.4229 -79.1941 -3665.31 -4.53815 -47.0652 -5.4666 -2162.5 ENERGY: 2045 2576.7330 3621.4730 5665.3372 6.5379 -91420.2042 2777.8238 0.0000 0.0000 0.0000 -76772.2993 0.0000 -76772.2993 -76772.2993 0.0000 -3114.9937 -3141.4461 369451.9076 -3114.9937 -3141.4461 LINE MINIMIZER REDUCING GRADIENT FROM 8062.02 TO 8.06202 PRESSURE: 2046 -3575.69 -80.4844 -44.7706 -80.4844 -3648.02 -6.10253 -44.7706 -6.10253 -2144.73 GPRESSURE: 2046 -3599.53 -75.9905 -42.7849 -77.215 -3673.48 -6.2678 -44.4607 -7.57783 -2163.63 ENERGY: 2046 2575.4574 3621.7570 5665.2212 6.5349 -91422.1804 2777.7532 0.0000 0.0000 0.0000 -76775.4568 0.0000 -76775.4568 -76775.4568 0.0000 -3122.8123 -3145.5456 369451.9076 -3122.8123 -3145.5456 PRESSURE: 2047 -3583.34 -80.8303 -41.9055 -80.8303 -3663.98 -7.2062 -41.9055 -7.2062 -2149.7 GPRESSURE: 2047 -3602.56 -76.0292 -41.0318 -75.1386 -3681.81 -8.07282 -41.7128 -9.77433 -2164.93 ENERGY: 2047 2576.4096 3622.7147 5665.1255 6.5505 -91424.2125 2777.8933 0.0000 0.0000 0.0000 -76775.5189 0.0000 -76775.5189 -76775.5189 0.0000 -3132.3414 -3149.7679 369451.9076 -3132.3414 -3149.7679 PRESSURE: 2048 -3603.87 -81.6812 -36.0317 -81.6812 -3701.04 -9.61162 -36.0317 -9.61162 -2164.74 GPRESSURE: 2048 -3608.9 -76.2073 -37.423 -71.1135 -3698.83 -11.9409 -36.0486 -14.4079 -2168.1 ENERGY: 2048 2585.0156 3626.6526 5664.9946 6.6394 -91428.4933 2778.8497 0.0000 0.0000 0.0000 -76766.3414 0.0000 -76766.3414 -76766.3414 0.0000 -3156.5490 -3158.6092 369451.9076 -3156.5490 -3158.6092 LINE MINIMIZER BRACKET: DX 0.000587382 0.00117476 DU -0.0621166 9.17746 DUDX -2819.1 2448 13074.9 PRESSURE: 2049 -3579.4 -80.6588 -43.266 -80.6588 -3656.05 -6.67035 -43.266 -6.67035 -2147.07 GPRESSURE: 2049 -3601.05 -76.0082 -41.859 -76.1293 -3677.74 -7.19744 -43.0188 -8.71198 -2164.25 ENERGY: 2049 2575.6750 3622.1716 5665.1688 6.5407 -91423.1831 2777.7992 0.0000 0.0000 0.0000 -76775.8278 0.0000 -76775.8278 -76775.8278 0.0000 -3127.5104 -3147.6778 369451.9076 -3127.5104 -3147.6778 LINE MINIMIZER BRACKET: DX 0.000305853 0.000281529 DU -0.370966 0.308849 DUDX -2819.1 -79.7103 2448 PRESSURE: 2050 -3579.8 -80.6845 -43.1381 -80.6845 -3656.84 -6.72522 -43.1381 -6.72522 -2147.33 GPRESSURE: 2050 -3601.21 -76.0188 -41.7846 -76.038 -3678.16 -7.28653 -42.8965 -8.81999 -2164.33 TIMING: 2050 CPU: 284.355, 0.140794/step Wall: 284.355, 0.140794/step, 0.0762635 hours remaining, 2583.964844 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: 2050 2575.7254 3622.2189 5665.1642 6.5415 -91423.2988 2777.8064 0.0000 0.0000 0.0000 -76775.8423 0.0000 -76775.8423 -76775.8423 0.0000 -3127.9898 -3147.8991 369451.9076 -3127.9898 -3147.8991 LINE MINIMIZER BRACKET: DX 2.81529e-05 0.000253376 DU -0.0145772 0.323427 DUDX -79.7103 172.676 2448 PRESSURE: 2051 -3579.75 -80.6863 -43.1557 -80.6863 -3656.74 -6.71712 -43.1557 -6.71712 -2147.3 GPRESSURE: 2051 -3601.19 -76.0226 -41.7956 -76.0542 -3678.1 -7.27392 -42.9137 -8.80518 -2164.32 ENERGY: 2051 2575.7188 3622.2129 5665.1648 6.5414 -91423.2844 2777.8055 0.0000 0.0000 0.0000 -76775.8409 0.0000 -76775.8409 -76775.8409 0.0000 -3127.9297 -3147.8715 369451.9076 -3127.9297 -3147.8715 LINE MINIMIZER BRACKET: DX 3.52034e-06 0.000253376 DU -0.00139095 0.323427 DUDX 141.106 172.676 2448 PRESSURE: 2052 -3579.8 -80.6845 -43.1381 -80.6845 -3656.84 -6.72522 -43.1381 -6.72522 -2147.33 GPRESSURE: 2052 -3601.21 -76.0188 -41.7846 -76.038 -3678.16 -7.28653 -42.8965 -8.81999 -2164.33 ENERGY: 2052 2575.7254 3622.2189 5665.1642 6.5415 -91423.2988 2777.8064 0.0000 0.0000 0.0000 -76775.8423 0.0000 -76775.8423 -76775.8423 0.0000 -3127.9898 -3147.8991 369451.9076 -3127.9898 -3147.8991 LINE MINIMIZER REDUCING GRADIENT FROM 6679.86 TO 6.67986 PRESSURE: 2053 -3616.34 -83.203 -43.4504 -83.203 -3694.33 -6.60429 -43.4504 -6.60429 -2178.64 GPRESSURE: 2053 -3607.88 -79.5377 -44.1681 -77.4717 -3685.61 -7.28161 -44.7382 -9.55087 -2171.03 ENERGY: 2053 2584.1216 3625.1223 5665.0228 6.5452 -91438.2356 2778.6183 0.0000 0.0000 0.0000 -76778.8055 0.0000 -76778.8055 -76778.8055 0.0000 -3163.1015 -3154.8393 369451.9076 -3163.1015 -3154.8393 PRESSURE: 2054 -3654.35 -85.7569 -43.7415 -85.7569 -3733.23 -6.49959 -43.7415 -6.49959 -2211.38 GPRESSURE: 2054 -3614.62 -83.0619 -46.5445 -78.9169 -3693.12 -7.30767 -46.5597 -10.2967 -2177.85 ENERGY: 2054 2594.2570 3628.6441 5664.8936 6.5508 -91453.2182 2779.6142 0.0000 0.0000 0.0000 -76779.2586 0.0000 -76779.2586 -76779.2586 0.0000 -3199.6556 -3161.8616 369451.9076 -3199.6556 -3161.8616 PRESSURE: 2055 -3734.85 -90.947 -44.3648 -90.947 -3815.25 -6.32019 -44.3648 -6.32019 -2281.37 GPRESSURE: 2055 -3628.38 -90.1114 -51.3587 -81.799 -3708.2 -7.36919 -50.2121 -11.8074 -2192.05 ENERGY: 2055 2619.7721 3637.5410 5664.6724 6.5675 -91483.4108 2782.1924 0.0000 0.0000 0.0000 -76772.6653 0.0000 -76772.6653 -76772.6653 0.0000 -3277.1583 -3176.2112 369451.9076 -3277.1583 -3176.2112 LINE MINIMIZER BRACKET: DX 0.000633601 0.0012672 DU -0.453135 6.59332 DUDX -2741.83 1217.25 9213.12 PRESSURE: 2056 -3642.26 -84.9369 -43.6519 -84.9369 -3720.91 -6.50624 -43.6519 -6.50624 -2200.92 GPRESSURE: 2056 -3612.53 -81.9387 -45.7981 -78.4491 -3690.83 -7.27592 -45.9865 -10.0344 -2175.69 ENERGY: 2056 2590.8768 3627.4682 5664.9330 6.5488 -91448.5346 2779.2802 0.0000 0.0000 0.0000 -76779.4277 0.0000 -76779.4277 -76779.4277 0.0000 -3188.0296 -3159.6834 369451.9076 -3188.0296 -3159.6834 LINE MINIMIZER BRACKET: DX 0.000434046 0.000199556 DU -0.622204 0.16907 DUDX -2741.83 -32.1489 1217.25 PRESSURE: 2057 -3643.46 -85.0179 -43.6566 -85.0179 -3722.15 -6.51222 -43.6566 -6.51222 -2201.96 GPRESSURE: 2057 -3612.73 -82.0497 -45.8689 -78.496 -3691.08 -7.28551 -46.0394 -10.0677 -2175.91 ENERGY: 2057 2591.2071 3627.5830 5664.9290 6.5490 -91449.0076 2779.3127 0.0000 0.0000 0.0000 -76779.4268 0.0000 -76779.4268 -76779.4268 0.0000 -3189.1908 -3159.9058 369451.9076 -3189.1908 -3159.9058 LINE MINIMIZER BRACKET: DX 0.000434046 1.99556e-05 DU -0.622204 0.000852625 DUDX -2741.83 -32.1489 92.6738 PRESSURE: 2058 -3642.51 -84.9573 -43.651 -84.9573 -3721.17 -6.51249 -43.651 -6.51249 -2201.15 GPRESSURE: 2058 -3612.57 -81.9659 -45.8111 -78.4623 -3690.88 -7.28266 -45.9958 -10.0467 -2175.74 ENERGY: 2058 2590.9476 3627.4928 5664.9321 6.5489 -91448.6355 2779.2871 0.0000 0.0000 0.0000 -76779.4270 0.0000 -76779.4270 -76779.4270 0.0000 -3188.2781 -3159.7303 369451.9076 -3188.2781 -3159.7303 LINE MINIMIZER BRACKET: DX 0.000434046 4.28414e-06 DU -0.622204 0.000626427 DUDX -2741.83 -32.1489 -5.35597 PRESSURE: 2059 -3642.26 -84.9369 -43.6519 -84.9369 -3720.91 -6.50624 -43.6519 -6.50624 -2200.92 GPRESSURE: 2059 -3612.53 -81.9387 -45.7981 -78.4491 -3690.83 -7.27591 -45.9865 -10.0344 -2175.69 ENERGY: 2059 2590.8768 3627.4682 5664.9330 6.5488 -91448.5346 2779.2802 0.0000 0.0000 0.0000 -76779.4277 0.0000 -76779.4277 -76779.4277 0.0000 -3188.0296 -3159.6834 369451.9076 -3188.0296 -3159.6834 LINE MINIMIZER REDUCING GRADIENT FROM 5880.96 TO 5.88096 PRESSURE: 2060 -3650.09 -82.23 -44.9624 -82.23 -3724.05 -7.40376 -44.9624 -7.40376 -2204.97 GPRESSURE: 2060 -3616.66 -80.793 -49.0616 -76.269 -3692.3 -8.50845 -48.4113 -11.8584 -2177.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060 2590.6348 3628.3617 5664.8024 6.5508 -91451.9094 2779.2048 0.0000 0.0000 0.0000 -76782.3549 0.0000 -76782.3549 -76782.3549 0.0000 -3193.0330 -3162.0804 369451.9076 -3193.0330 -3162.0804 PRESSURE: 2061 -3659.2 -79.614 -46.2544 -79.614 -3728.44 -8.24006 -46.2544 -8.24006 -2210.3 GPRESSURE: 2061 -3620.9 -79.7097 -52.3142 -74.15 -3693.82 -9.68145 -50.8102 -13.6285 -2179.05 ENERGY: 2061 2591.7478 3629.7255 5664.6866 6.5680 -91455.3762 2779.2777 0.0000 0.0000 0.0000 -76783.3706 0.0000 -76783.3706 -76783.3706 0.0000 -3199.3137 -3164.5879 369451.9076 -3199.3137 -3164.5879 PRESSURE: 2062 -3681.37 -74.3454 -49.0101 -74.3454 -3741.04 -9.93098 -49.0101 -9.93098 -2224.38 GPRESSURE: 2062 -3629.72 -77.4175 -58.9941 -69.8 -3697.08 -12.0206 -55.7771 -17.175 -2182.67 ENERGY: 2062 2598.0438 3633.8632 5664.4993 6.6472 -91462.5004 2779.8938 0.0000 0.0000 0.0000 -76779.5529 0.0000 -76779.5529 -76779.5529 0.0000 -3215.5968 -3169.8238 369451.9076 -3215.5968 -3169.8238 LINE MINIMIZER BRACKET: DX 0.000672418 0.00134484 DU -1.01578 3.81773 DUDX -2968.51 -46.8549 5832.95 PRESSURE: 2063 -3661.21 -79.0875 -46.5144 -79.0875 -3729.51 -8.41365 -46.5144 -8.41365 -2211.5 GPRESSURE: 2063 -3621.79 -79.4902 -52.9662 -73.7214 -3694.17 -9.92253 -51.2908 -13.9876 -2179.4 ENERGY: 2063 2592.1330 3630.0547 5664.6652 6.5732 -91456.0953 2779.3106 0.0000 0.0000 0.0000 -76783.3586 0.0000 -76783.3586 -76783.3586 0.0000 -3200.7381 -3165.1183 369451.9076 -3200.7381 -3165.1183 LINE MINIMIZER BRACKET: DX 0.000672418 0.000134484 DU -1.01578 0.0120579 DUDX -2968.51 -46.8549 538.858 PRESSURE: 2064 -3659.55 -79.5261 -46.2956 -79.5261 -3728.6 -8.26951 -46.2956 -8.26951 -2210.51 GPRESSURE: 2064 -3621.05 -79.675 -52.4229 -74.0783 -3693.86 -9.72303 -50.8893 -13.6896 -2179.12 ENERGY: 2064 2591.8100 3629.7807 5664.6828 6.5688 -91455.4977 2779.2829 0.0000 0.0000 0.0000 -76783.3724 0.0000 -76783.3724 -76783.3724 0.0000 -3199.5528 -3164.6771 369451.9076 -3199.5528 -3164.6771 LINE MINIMIZER BRACKET: DX 2.30787e-05 0.000111405 DU -0.00171594 0.0137739 DUDX -46.8549 53.6937 538.858 PRESSURE: 2065 -3659.47 -79.5471 -46.2856 -79.5471 -3728.56 -8.26524 -46.2856 -8.26524 -2210.47 GPRESSURE: 2065 -3621.02 -79.6848 -52.3985 -74.0959 -3693.85 -9.71626 -50.8716 -13.6786 -2179.11 ENERGY: 2065 2591.7968 3629.7691 5664.6836 6.5686 -91455.4717 2779.2818 0.0000 0.0000 0.0000 -76783.3717 0.0000 -76783.3717 -76783.3717 0.0000 -3199.5020 -3164.6578 369451.9076 -3199.5020 -3164.6578 LINE MINIMIZER BRACKET: DX 4.83884e-06 0.000111405 DU -0.00069226 0.0137739 DUDX 32.6094 53.6937 538.858 PRESSURE: 2066 -3659.55 -79.5261 -46.2956 -79.5261 -3728.6 -8.26951 -46.2956 -8.26951 -2210.51 GPRESSURE: 2066 -3621.05 -79.675 -52.4229 -74.0783 -3693.86 -9.72304 -50.8894 -13.6896 -2179.12 ENERGY: 2066 2591.8100 3629.7807 5664.6828 6.5688 -91455.4977 2779.2829 0.0000 0.0000 0.0000 -76783.3724 0.0000 -76783.3724 -76783.3724 0.0000 -3199.5528 -3164.6771 369451.9076 -3199.5528 -3164.6771 LINE MINIMIZER REDUCING GRADIENT FROM 7250.03 TO 7.25003 PRESSURE: 2067 -3630.93 -80.8999 -43.8905 -80.8999 -3706.07 -7.60235 -43.8905 -7.60235 -2188.89 GPRESSURE: 2067 -3615.68 -80.7943 -50.3012 -76.016 -3691.86 -9.1951 -48.1143 -12.4698 -2177.75 ENERGY: 2067 2583.7449 3628.2491 5664.5496 6.6039 -91448.9170 2779.1451 0.0000 0.0000 0.0000 -76786.6245 0.0000 -76786.6245 -76786.6245 0.0000 -3175.2953 -3161.7640 369451.9076 -3175.2953 -3161.7640 PRESSURE: 2068 -3603.66 -82.2537 -41.3747 -82.2537 -3684.84 -7.08459 -41.3747 -7.08459 -2168.7 GPRESSURE: 2068 -3610.2 -81.8531 -48.064 -77.908 -3689.73 -8.80181 -45.2195 -11.3968 -2176.46 ENERGY: 2068 2577.2797 3627.2203 5664.4360 6.6606 -91442.2598 2779.1911 0.0000 0.0000 0.0000 -76787.4721 0.0000 -76787.4721 -76787.4721 0.0000 -3152.3995 -3158.7993 369451.9076 -3152.3995 -3158.7993 PRESSURE: 2069 -3553.89 -85.0899 -36.402 -85.0899 -3646.76 -6.23939 -36.402 -6.23939 -2132.86 GPRESSURE: 2069 -3599.63 -84.0099 -43.655 -81.7429 -3685.6 -8.17382 -39.4725 -9.40839 -2174.42 ENERGY: 2069 2569.1460 3626.6690 5664.2685 6.8382 -91429.2055 2779.8708 0.0000 0.0000 0.0000 -76782.4130 0.0000 -76782.4130 -76782.4130 0.0000 -3111.1739 -3153.2177 369451.9076 -3111.1739 -3153.2177 LINE MINIMIZER BRACKET: DX 0.00059294 0.00118588 DU -0.847598 5.05909 DUDX -3417.49 424.318 8154.08 PRESSURE: 2070 -3606.71 -82.1025 -41.683 -82.1025 -3687.24 -7.13997 -41.683 -7.13997 -2170.94 GPRESSURE: 2070 -3610.84 -81.7381 -48.3389 -77.6969 -3690.01 -8.84407 -45.572 -11.5165 -2176.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070 2577.9385 3627.3126 5664.4480 6.6530 -91443.0376 2779.1763 0.0000 0.0000 0.0000 -76787.5092 0.0000 -76787.5092 -76787.5092 0.0000 -3154.9637 -3159.1528 369451.9076 -3154.9637 -3159.1528 LINE MINIMIZER BRACKET: DX 0.000525081 6.78593e-05 DU -0.884701 0.0371032 DUDX -3417.49 -15.8969 424.318 PRESSURE: 2071 -3606.4 -82.1207 -41.6597 -82.1207 -3686.99 -7.13555 -41.6597 -7.13555 -2170.71 GPRESSURE: 2071 -3610.77 -81.7526 -48.3188 -77.7214 -3689.98 -8.84076 -45.5444 -11.5057 -2176.59 ENERGY: 2071 2577.8717 3627.3031 5664.4468 6.6538 -91442.9535 2779.1776 0.0000 0.0000 0.0000 -76787.5004 0.0000 -76787.5004 -76787.5004 0.0000 -3154.6997 -3159.1108 369451.9076 -3154.6997 -3159.1108 LINE MINIMIZER BRACKET: DX 0.000525081 6.78593e-06 DU -0.884701 0.0087336 DUDX -3417.49 -15.8969 28.098 PRESSURE: 2072 -3606.68 -82.1033 -41.6797 -82.1033 -3687.21 -7.14004 -41.6797 -7.14004 -2170.92 GPRESSURE: 2072 -3610.83 -81.7385 -48.3357 -77.6983 -3690.01 -8.84439 -45.5682 -11.516 -2176.61 ENERGY: 2072 2577.9319 3627.3117 5664.4479 6.6531 -91443.0308 2779.1764 0.0000 0.0000 0.0000 -76787.5098 0.0000 -76787.5098 -76787.5098 0.0000 -3154.9389 -3159.1502 369451.9076 -3154.9389 -3159.1502 LINE MINIMIZER BRACKET: DX 6.78593e-07 6.10733e-06 DU -0.000678275 0.00941188 DUDX -15.8969 -11.5014 28.098 PRESSURE: 2073 -3606.66 -82.1044 -41.677 -82.1044 -3687.19 -7.13942 -41.677 -7.13942 -2170.9 GPRESSURE: 2073 -3610.82 -81.7393 -48.3334 -77.7001 -3690.01 -8.84399 -45.5651 -11.5148 -2176.61 ENERGY: 2073 2577.9258 3627.3108 5664.4478 6.6532 -91443.0235 2779.1765 0.0000 0.0000 0.0000 -76787.5094 0.0000 -76787.5094 -76787.5094 0.0000 -3154.9155 -3159.1467 369451.9076 -3154.9155 -3159.1467 LINE MINIMIZER BRACKET: DX 6.78593e-07 6.10733e-07 DU -0.000678275 0.00045716 DUDX -15.8969 -11.5014 -7.53724 PRESSURE: 2074 -3606.68 -82.1033 -41.6797 -82.1033 -3687.21 -7.14004 -41.6797 -7.14004 -2170.92 GPRESSURE: 2074 -3610.83 -81.7385 -48.3357 -77.6983 -3690.01 -8.84439 -45.5682 -11.516 -2176.61 ENERGY: 2074 2577.9319 3627.3117 5664.4479 6.6531 -91443.0308 2779.1764 0.0000 0.0000 0.0000 -76787.5098 0.0000 -76787.5098 -76787.5098 0.0000 -3154.9389 -3159.1502 369451.9076 -3154.9389 -3159.1502 LINE MINIMIZER REDUCING GRADIENT FROM 8508.01 TO 8.50801 PRESSURE: 2075 -3590.69 -81.3383 -44.034 -81.3383 -3674 -5.25233 -44.034 -5.25233 -2159.23 GPRESSURE: 2075 -3607 -80.4513 -49.2726 -77.7381 -3684.8 -6.57458 -46.2331 -7.67417 -2175.64 ENERGY: 2075 2575.0416 3626.4918 5664.3008 6.6942 -91442.9187 2779.5667 0.0000 0.0000 0.0000 -76790.8236 0.0000 -76790.8236 -76790.8236 0.0000 -3141.3042 -3155.8132 369451.9076 -3141.3042 -3155.8132 PRESSURE: 2076 -3576.47 -80.6176 -46.4498 -80.6176 -3662.65 -3.39259 -46.4498 -3.39259 -2149.11 GPRESSURE: 2076 -3603.24 -79.171 -50.2707 -77.7884 -3679.76 -4.31009 -46.9443 -3.84524 -2174.67 ENERGY: 2076 2574.0263 3626.2953 5664.1718 6.7434 -91442.8655 2780.1797 0.0000 0.0000 0.0000 -76791.4489 0.0000 -76791.4489 -76791.4489 0.0000 -3129.4084 -3152.5569 369451.9076 -3129.4084 -3152.5569 PRESSURE: 2077 -3553.46 -79.3732 -51.3595 -79.3732 -3645.05 0.157952 -51.3595 0.157952 -2134.07 GPRESSURE: 2077 -3596.01 -76.7067 -52.3356 -77.9901 -3669.7 0.170034 -48.4173 3.73822 -2173.21 ENERGY: 2077 2577.6352 3627.7720 5663.9685 6.8662 -91442.9939 2782.1200 0.0000 0.0000 0.0000 -76784.6320 0.0000 -76784.6320 -76784.6320 0.0000 -3110.8600 -3146.3078 369451.9076 -3110.8600 -3146.3078 LINE MINIMIZER BRACKET: DX 0.000548197 0.00109639 DU -0.625338 6.81691 DUDX -3627.07 1277.31 11177.1 PRESSURE: 2078 -3580.09 -80.7868 -45.8134 -80.7868 -3665.51 -3.88836 -45.8134 -3.88836 -2151.64 GPRESSURE: 2078 -3604.26 -79.4942 -50.007 -77.7565 -3681.12 -4.91618 -46.7614 -4.86338 -2174.94 ENERGY: 2078 2574.1121 3626.2867 5664.2041 6.7296 -91442.9051 2779.9956 0.0000 0.0000 0.0000 -76791.5771 0.0000 -76791.5771 -76791.5771 0.0000 -3132.4145 -3153.4425 369451.9076 -3132.4145 -3153.4425 LINE MINIMIZER BRACKET: DX 0.000403406 0.000144791 DU -0.753468 0.128129 DUDX -3627.07 -20.7263 1277.31 PRESSURE: 2079 -3579.71 -80.7605 -45.8719 -80.7605 -3665.2 -3.8435 -45.8719 -3.8435 -2151.38 GPRESSURE: 2079 -3604.15 -79.4531 -50.0285 -77.7511 -3680.96 -4.86036 -46.7738 -4.76612 -2174.91 ENERGY: 2079 2574.0977 3626.2856 5664.2008 6.7310 -91442.8873 2780.0133 0.0000 0.0000 0.0000 -76791.5591 0.0000 -76791.5591 -76791.5591 0.0000 -3132.0941 -3153.3395 369451.9076 -3132.0941 -3153.3395 LINE MINIMIZER BRACKET: DX 0.000403406 1.44791e-05 DU -0.753468 0.0180175 DUDX -3627.07 -20.7263 109.023 PRESSURE: 2080 -3580.05 -80.7826 -45.8193 -80.7826 -3665.47 -3.881 -45.8193 -3.881 -2151.61 GPRESSURE: 2080 -3604.25 -79.488 -50.009 -77.7543 -3681.1 -4.90762 -46.7631 -4.85127 -2174.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080 2574.1106 3626.2865 5664.2037 6.7297 -91442.9004 2779.9973 0.0000 0.0000 0.0000 -76791.5724 0.0000 -76791.5724 -76791.5724 0.0000 -3132.3793 -3153.4291 369451.9076 -3132.3793 -3153.4291 LINE MINIMIZER BRACKET: DX 0.000403406 1.44791e-06 DU -0.753468 0.00469598 DUDX -3627.07 -20.7263 -7.65872 PRESSURE: 2081 -3580.09 -80.7868 -45.8134 -80.7868 -3665.51 -3.88836 -45.8134 -3.88836 -2151.64 GPRESSURE: 2081 -3604.26 -79.4942 -50.007 -77.7565 -3681.12 -4.91618 -46.7614 -4.86338 -2174.94 ENERGY: 2081 2574.1121 3626.2867 5664.2041 6.7296 -91442.9051 2779.9956 0.0000 0.0000 0.0000 -76791.5771 0.0000 -76791.5771 -76791.5771 0.0000 -3132.4145 -3153.4425 369451.9076 -3132.4145 -3153.4425 LINE MINIMIZER REDUCING GRADIENT FROM 6006.27 TO 6.00627 PRESSURE: 2082 -3597.12 -78.2071 -48.1946 -78.2071 -3681.95 -8.26421 -48.1946 -8.26421 -2161.67 GPRESSURE: 2082 -3601.3 -78.127 -50.8004 -76.5883 -3679.24 -8.23334 -46.7532 -7.4174 -2167.77 ENERGY: 2082 2582.2036 3627.7705 5664.1048 6.6967 -91455.9157 2780.6332 0.0000 0.0000 0.0000 -76794.5068 0.0000 -76794.5068 -76794.5068 0.0000 -3146.9104 -3149.4364 369451.9076 -3146.9104 -3149.4364 PRESSURE: 2083 -3615.56 -75.6618 -50.6368 -75.6618 -3699.6 -12.6969 -50.6368 -12.6969 -2173.04 GPRESSURE: 2083 -3598.5 -76.7423 -51.6514 -75.405 -3677.34 -11.6029 -46.8025 -10.0212 -2160.83 ENERGY: 2083 2591.5260 3629.7378 5664.0189 6.6687 -91469.0593 2781.4178 0.0000 0.0000 0.0000 -76795.6901 0.0000 -76795.6901 -76795.6901 0.0000 -3162.7329 -3145.5571 369451.9076 -3162.7329 -3145.5571 PRESSURE: 2084 -3655.88 -70.6369 -55.5708 -70.6369 -3738.69 -21.6349 -55.5708 -21.6349 -2199.21 GPRESSURE: 2084 -3592.59 -73.9042 -53.3671 -72.982 -3673.58 -18.375 -46.9231 -15.2714 -2147.03 ENERGY: 2084 2613.8742 3635.1242 5663.8871 6.6279 -91495.3511 2783.4516 0.0000 0.0000 0.0000 -76792.3860 0.0000 -76792.3860 -76792.3860 0.0000 -3197.9267 -3137.7354 369451.9076 -3197.9267 -3137.7354 LINE MINIMIZER BRACKET: DX 0.000646395 0.00129279 DU -1.18322 3.30403 DUDX -3176.84 -335.495 5395.18 PRESSURE: 2085 -3619.37 -75.1539 -51.1364 -75.1539 -3703.33 -13.583 -51.1364 -13.583 -2175.45 GPRESSURE: 2085 -3597.91 -76.4632 -51.8316 -75.1663 -3677.01 -12.2752 -46.823 -10.5418 -2159.45 ENERGY: 2085 2593.5384 3630.1893 5664.0034 6.6637 -91471.6977 2781.5928 0.0000 0.0000 0.0000 -76795.7101 0.0000 -76795.7101 -76795.7101 0.0000 -3166.0497 -3144.7886 369451.9076 -3166.0497 -3144.7886 LINE MINIMIZER BRACKET: DX 0.000129279 0.00116351 DU -0.020068 3.32409 DUDX -335.495 234.42 5395.18 PRESSURE: 2086 -3618.19 -75.3004 -50.9963 -75.3004 -3702.19 -13.3217 -50.9963 -13.3217 -2174.71 GPRESSURE: 2086 -3598.07 -76.5401 -51.7879 -75.2323 -3677.09 -12.0784 -46.8272 -10.3903 -2159.85 ENERGY: 2086 2592.9278 3630.0514 5664.0080 6.6652 -91470.8883 2781.5395 0.0000 0.0000 0.0000 -76795.6963 0.0000 -76795.6963 -76795.6963 0.0000 -3165.0306 -3145.0035 369451.9076 -3165.0306 -3145.0035 LINE MINIMIZER BRACKET: DX 3.88882e-05 0.00116351 DU -0.0138407 3.32409 DUDX 63.023 234.42 5395.18 PRESSURE: 2087 -3619.37 -75.1539 -51.1364 -75.1539 -3703.33 -13.583 -51.1364 -13.583 -2175.45 GPRESSURE: 2087 -3597.91 -76.4632 -51.8316 -75.1663 -3677.01 -12.2752 -46.823 -10.5418 -2159.45 ENERGY: 2087 2593.5384 3630.1893 5664.0034 6.6637 -91471.6977 2781.5928 0.0000 0.0000 0.0000 -76795.7101 0.0000 -76795.7101 -76795.7101 0.0000 -3166.0497 -3144.7886 369451.9076 -3166.0497 -3144.7886 LINE MINIMIZER REDUCING GRADIENT FROM 6316.5 TO 6.3165 PRESSURE: 2088 -3612.15 -75.06 -52.1325 -75.06 -3692.68 -10.4782 -52.1325 -10.4782 -2169.18 GPRESSURE: 2088 -3595.9 -76.024 -51.8241 -75.4477 -3672.97 -8.68086 -46.2521 -6.93177 -2155.66 ENERGY: 2088 2592.2157 3628.7788 5663.8868 6.6178 -91472.6365 2782.5473 0.0000 0.0000 0.0000 -76798.5901 0.0000 -76798.5901 -76798.5901 0.0000 -3158.0035 -3141.5094 369451.9076 -3158.0035 -3141.5094 PRESSURE: 2089 -3606.18 -75.0309 -53.0397 -75.0309 -3683.31 -7.3337 -53.0397 -7.3337 -2164.28 GPRESSURE: 2089 -3593.84 -75.6285 -51.7245 -75.7709 -3668.91 -5.04364 -45.5872 -3.28187 -2152.02 ENERGY: 2089 2592.1900 3627.8472 5663.7872 6.5906 -91473.5901 2783.6506 0.0000 0.0000 0.0000 -76799.5245 0.0000 -76799.5245 -76799.5245 0.0000 -3151.2573 -3138.2587 369451.9076 -3151.2573 -3138.2587 PRESSURE: 2090 -3598.45 -75.1339 -54.9752 -75.1339 -3668.62 -1.21887 -54.9752 -1.21887 -2158.53 GPRESSURE: 2090 -3590.05 -74.9299 -51.623 -76.5138 -3660.94 2.08628 -44.3643 3.86134 -2145.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090 2596.0358 3627.4208 5663.6383 6.5922 -91475.7531 2786.3275 0.0000 0.0000 0.0000 -76795.7384 0.0000 -76795.7384 -76795.7384 0.0000 -3141.8683 -3132.0491 369451.9076 -3141.8683 -3132.0491 LINE MINIMIZER BRACKET: DX 0.000606456 0.00121291 DU -0.934472 3.78609 DUDX -3169.44 -11.59 6348.07 PRESSURE: 2091 -3605.16 -75.0181 -53.2551 -75.0181 -3681.58 -6.70681 -53.2551 -6.70681 -2163.49 GPRESSURE: 2091 -3593.45 -75.539 -51.7365 -75.8278 -3668.09 -4.31815 -45.4886 -2.54923 -2151.34 ENERGY: 2091 2592.3405 3627.7183 5663.7693 6.5874 -91473.7966 2783.8897 0.0000 0.0000 0.0000 -76799.4914 0.0000 -76799.4914 -76799.4914 0.0000 -3150.0783 -3137.6268 369451.9076 -3150.0783 -3137.6268 LINE MINIMIZER BRACKET: DX 0.000606456 0.000121291 DU -0.934472 0.0331534 DUDX -3169.44 -11.59 621.624 PRESSURE: 2092 -3606.06 -75.0316 -53.0629 -75.0316 -3683.13 -7.26768 -53.0629 -7.26768 -2164.2 GPRESSURE: 2092 -3593.79 -75.6222 -51.7274 -75.7794 -3668.82 -4.96791 -45.5787 -3.20489 -2151.95 ENERGY: 2092 2592.2027 3627.8334 5663.7854 6.5903 -91473.6043 2783.6743 0.0000 0.0000 0.0000 -76799.5183 0.0000 -76799.5183 -76799.5183 0.0000 -3151.1304 -3138.1890 369451.9076 -3151.1304 -3138.1890 LINE MINIMIZER BRACKET: DX 0.000606456 1.21291e-05 DU -0.934472 0.00619863 DUDX -3169.44 -11.59 51.7521 PRESSURE: 2093 -3606.17 -75.0307 -53.0415 -75.0307 -3683.29 -7.32679 -53.0415 -7.32679 -2164.27 GPRESSURE: 2093 -3593.84 -75.6276 -51.7243 -75.7715 -3668.9 -5.03575 -45.586 -3.27378 -2152.02 ENERGY: 2093 2592.1912 3627.8458 5663.7870 6.5906 -91473.5916 2783.6530 0.0000 0.0000 0.0000 -76799.5240 0.0000 -76799.5240 -76799.5240 0.0000 -3151.2447 -3138.2518 369451.9076 -3151.2447 -3138.2518 LINE MINIMIZER BRACKET: DX 0.000606456 1.21291e-06 DU -0.934472 0.000485582 DUDX -3169.44 -11.59 -5.25878 PRESSURE: 2094 -3606.18 -75.0309 -53.0397 -75.0309 -3683.31 -7.3337 -53.0397 -7.3337 -2164.28 GPRESSURE: 2094 -3593.84 -75.6285 -51.7245 -75.7709 -3668.91 -5.04364 -45.5872 -3.28187 -2152.02 ENERGY: 2094 2592.1900 3627.8472 5663.7872 6.5906 -91473.5901 2783.6506 0.0000 0.0000 0.0000 -76799.5245 0.0000 -76799.5245 -76799.5245 0.0000 -3151.2573 -3138.2587 369451.9076 -3151.2573 -3138.2587 LINE MINIMIZER REDUCING GRADIENT FROM 7337.01 TO 7.33701 PRESSURE: 2095 -3581.67 -75.6671 -55.5243 -75.6671 -3660.04 -8.68084 -55.5243 -8.68084 -2148.16 GPRESSURE: 2095 -3591.79 -74.9485 -54.5175 -76.2977 -3668.22 -7.11811 -48.4131 -5.63856 -2153.55 ENERGY: 2095 2583.6757 3624.4768 5663.7079 6.5826 -91465.1414 2784.3125 0.0000 0.0000 0.0000 -76802.3860 0.0000 -76802.3860 -76802.3860 0.0000 -3129.9566 -3137.8526 369451.9076 -3129.9566 -3137.8526 PRESSURE: 2096 -3559 -76.2412 -57.8463 -76.2412 -3638.29 -10.0884 -57.8463 -10.0884 -2133.64 GPRESSURE: 2096 -3590.12 -74.1918 -57.1647 -76.7438 -3667.61 -9.24612 -51.0922 -8.05816 -2155.32 ENERGY: 2096 2577.0793 3621.6396 5663.6466 6.5913 -91456.8431 2785.1332 0.0000 0.0000 0.0000 -76802.7531 0.0000 -76802.7531 -76802.7531 0.0000 -3110.3107 -3137.6827 369451.9076 -3110.3107 -3137.6827 PRESSURE: 2097 -3517.98 -77.2855 -62.4714 -77.2855 -3599.21 -13.0816 -62.4714 -13.0816 -2108.98 GPRESSURE: 2097 -3586.75 -72.4911 -62.5093 -77.4651 -3666.49 -13.6896 -56.4966 -13.0839 -2159.19 ENERGY: 2097 2569.6399 3617.5655 5663.5781 6.6593 -91440.1497 2787.2755 0.0000 0.0000 0.0000 -76795.4314 0.0000 -76795.4314 -76795.4314 0.0000 -3075.3910 -3137.4725 369451.9076 -3075.3910 -3137.4725 LINE MINIMIZER BRACKET: DX 0.000570102 0.0011402 DU -0.367122 7.32172 DUDX -2790.87 1764.37 10914.5 PRESSURE: 2098 -3567.06 -76.0235 -57.0053 -76.0235 -3646.08 -9.57675 -57.0053 -9.57675 -2138.77 GPRESSURE: 2098 -3590.66 -74.4637 -56.2025 -76.5735 -3667.83 -8.47393 -50.1199 -7.17608 -2154.64 ENERGY: 2098 2579.2730 3622.6170 5663.6669 6.5862 -91459.8564 2784.8138 0.0000 0.0000 0.0000 -76802.8994 0.0000 -76802.8994 -76802.8994 0.0000 -3117.3059 -3137.7083 369451.9076 -3117.3059 -3137.7083 LINE MINIMIZER BRACKET: DX 0.00036127 0.000208832 DU -0.513476 0.146354 DUDX -2790.87 94.5201 1764.37 PRESSURE: 2099 -3568.49 -75.9924 -56.8534 -75.9924 -3647.42 -9.4806 -56.8534 -9.4806 -2139.66 GPRESSURE: 2099 -3590.76 -74.5181 -56.0312 -76.5508 -3667.84 -8.33089 -49.9453 -7.01693 -2154.5 ENERGY: 2099 2579.6787 3622.7934 5663.6707 6.5855 -91460.3631 2784.7608 0.0000 0.0000 0.0000 -76802.8742 0.0000 -76802.8742 -76802.8742 0.0000 -3118.5212 -3137.6988 369451.9076 -3118.5212 -3137.6988 LINE MINIMIZER BRACKET: DX 3.6127e-05 0.000208832 DU -0.0252696 0.146354 DUDX -194.173 94.5201 1764.37 PRESSURE: 2100 -3567.2 -76.0252 -56.9868 -76.0252 -3646.21 -9.57211 -56.9868 -9.57211 -2138.86 GPRESSURE: 2100 -3590.67 -74.4739 -56.1823 -76.5762 -3667.82 -8.46451 -50.0987 -7.16455 -2154.63 TIMING: 2100 CPU: 291.345, 0.13979/step Wall: 291.345, 0.13979/step, 0.0737783 hours remaining, 2584.046875 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: 2100 2579.3133 3622.6345 5663.6673 6.5861 -91459.9053 2784.8085 0.0000 0.0000 0.0000 -76802.8957 0.0000 -76802.8957 -76802.8957 0.0000 -3117.4254 -3137.7057 369451.9076 -3117.4254 -3137.7057 LINE MINIMIZER BRACKET: DX 3.6127e-06 0.000208832 DU -0.00377461 0.146354 DUDX 65.6098 94.5201 1764.37 PRESSURE: 2101 -3567.06 -76.0235 -57.0053 -76.0235 -3646.08 -9.57675 -57.0053 -9.57675 -2138.77 GPRESSURE: 2101 -3590.66 -74.4637 -56.2025 -76.5735 -3667.83 -8.47393 -50.1199 -7.17608 -2154.64 ENERGY: 2101 2579.2730 3622.6170 5663.6669 6.5862 -91459.8564 2784.8138 0.0000 0.0000 0.0000 -76802.8994 0.0000 -76802.8994 -76802.8994 0.0000 -3117.3059 -3137.7083 369451.9076 -3117.3059 -3137.7083 LINE MINIMIZER REDUCING GRADIENT FROM 7049.76 TO 7.04976 PRESSURE: 2102 -3567.34 -75.0398 -56.5119 -75.0398 -3645.52 -11.6163 -56.5119 -11.6163 -2139.59 GPRESSURE: 2102 -3592.26 -72.7939 -56.5767 -75.6672 -3669.19 -10.7079 -50.6629 -8.94596 -2157.58 ENERGY: 2102 2577.2135 3621.3273 5663.5885 6.5921 -91459.9031 2785.1700 0.0000 0.0000 0.0000 -76806.0117 0.0000 -76806.0117 -76806.0117 0.0000 -3117.4825 -3139.6777 369451.9076 -3117.4825 -3139.6777 PRESSURE: 2103 -3569.06 -74.0776 -56.0806 -74.0776 -3646.4 -13.6812 -56.0806 -13.6812 -2141.83 GPRESSURE: 2103 -3593.89 -71.1311 -57.0494 -74.7673 -3670.6 -12.9818 -51.3024 -10.7528 -2160.67 ENERGY: 2103 2576.4348 3620.4869 5663.5244 6.6019 -91459.9895 2785.6664 0.0000 0.0000 0.0000 -76807.2750 0.0000 -76807.2750 -76807.2750 0.0000 -3119.0985 -3141.7166 369451.9076 -3119.0985 -3141.7166 PRESSURE: 2104 -3576.92 -72.2184 -54.9825 -72.2184 -3652.63 -17.8384 -54.9825 -17.8384 -2150.39 GPRESSURE: 2104 -3597.34 -67.8481 -57.86 -73.0102 -3673.58 -17.5787 -52.4481 -14.4133 -2167.04 ENERGY: 2104 2578.7238 3620.1556 5663.4389 6.6330 -91460.2916 2787.1000 0.0000 0.0000 0.0000 -76804.2403 0.0000 -76804.2403 -76804.2403 0.0000 -3126.6467 -3145.9877 369451.9076 -3126.6467 -3145.9877 LINE MINIMIZER BRACKET: DX 0.000573063 0.00114613 DU -1.26328 3.03473 DUDX -3838.58 -618.915 5863.13 PRESSURE: 2105 -3569.58 -73.8672 -55.9714 -73.8672 -3646.81 -14.076 -55.9714 -14.076 -2142.42 GPRESSURE: 2105 -3594.22 -70.7795 -57.1226 -74.5706 -3670.93 -13.4207 -51.4112 -11.0976 -2161.26 ENERGY: 2105 2576.4328 3620.3728 5663.5133 6.6043 -91460.0175 2785.7830 0.0000 0.0000 0.0000 -76807.3114 0.0000 -76807.3114 -76807.3114 0.0000 -3119.6005 -3142.1376 369451.9076 -3119.6005 -3142.1376 LINE MINIMIZER BRACKET: DX 0.000114613 0.00103151 DU -0.0363595 3.07109 DUDX -618.915 26.6145 5863.13 PRESSURE: 2106 -3569.53 -73.8817 -55.9866 -73.8817 -3646.77 -14.0328 -55.9866 -14.0328 -2142.35 GPRESSURE: 2106 -3594.19 -70.8082 -57.1196 -74.5835 -3670.9 -13.3731 -51.4052 -11.0591 -2161.2 ENERGY: 2106 2576.4307 3620.3834 5663.5144 6.6041 -91460.0169 2785.7710 0.0000 0.0000 0.0000 -76807.3133 0.0000 -76807.3133 -76807.3133 0.0000 -3119.5501 -3142.0979 369451.9076 -3119.5501 -3142.0979 LINE MINIMIZER BRACKET: DX 0.000103151 1.14613e-05 DU -0.0383539 0.00199441 DUDX -618.915 -37.9729 26.6145 PRESSURE: 2107 -3569.53 -73.8831 -55.9855 -73.8831 -3646.77 -14.0379 -55.9855 -14.0379 -2142.35 GPRESSURE: 2107 -3594.19 -70.8082 -57.1203 -74.5852 -3670.9 -13.3786 -51.406 -11.0636 -2161.2 ENERGY: 2107 2576.4309 3620.3824 5663.5143 6.6041 -91460.0139 2785.7722 0.0000 0.0000 0.0000 -76807.3100 0.0000 -76807.3100 -76807.3100 0.0000 -3119.5518 -3142.0986 369451.9076 -3119.5518 -3142.0986 LINE MINIMIZER BRACKET: DX 0.000103151 1.14613e-06 DU -0.0383539 0.00330112 DUDX -618.915 -37.9729 -31.5158 PRESSURE: 2108 -3569.53 -73.8817 -55.9866 -73.8817 -3646.77 -14.0328 -55.9866 -14.0328 -2142.35 GPRESSURE: 2108 -3594.19 -70.8082 -57.1196 -74.5835 -3670.9 -13.3731 -51.4052 -11.0591 -2161.2 ENERGY: 2108 2576.4307 3620.3834 5663.5144 6.6041 -91460.0169 2785.7710 0.0000 0.0000 0.0000 -76807.3133 0.0000 -76807.3133 -76807.3133 0.0000 -3119.5501 -3142.0979 369451.9076 -3119.5501 -3142.0979 LINE MINIMIZER REDUCING GRADIENT FROM 8007.26 TO 8.00726 PRESSURE: 2109 -3604.36 -74.7103 -54.185 -74.7103 -3674.84 -12.6666 -54.185 -12.6666 -2165.86 GPRESSURE: 2109 -3601.13 -72.0865 -55.4623 -75.1231 -3673.34 -11.7498 -50.1891 -8.62699 -2163.53 ENERGY: 2109 2583.8470 3622.1839 5663.4287 6.6003 -91472.9265 2786.3473 0.0000 0.0000 0.0000 -76810.5194 0.0000 -76810.5194 -76810.5194 0.0000 -3148.3543 -3145.9978 369451.9076 -3148.3543 -3145.9978 PRESSURE: 2110 -3640.76 -75.5389 -52.3164 -75.5389 -3704.55 -11.3589 -52.3164 -11.3589 -2190.98 GPRESSURE: 2110 -3608.05 -73.3807 -53.7676 -75.6694 -3675.82 -10.1925 -48.9439 -6.25878 -2166.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110 2592.8147 3624.4804 5663.3597 6.6018 -91485.8560 2787.0687 0.0000 0.0000 0.0000 -76811.5306 0.0000 -76811.5306 -76811.5306 0.0000 -3178.7632 -3149.9626 369451.9076 -3178.7632 -3149.9626 PRESSURE: 2111 -3718.79 -77.2132 -48.3876 -77.2132 -3769.03 -8.65964 -48.3876 -8.65964 -2245.99 GPRESSURE: 2111 -3622.36 -76.0235 -50.2933 -76.8077 -3681.04 -7.01305 -46.3685 -1.44402 -2171.45 ENERGY: 2111 2615.4227 3630.5651 5663.2711 6.6209 -91511.9848 2788.9697 0.0000 0.0000 0.0000 -76807.1354 0.0000 -76807.1354 -76807.1354 0.0000 -3244.6016 -3158.2844 369451.9076 -3244.6016 -3158.2844 LINE MINIMIZER BRACKET: DX 0.000537641 0.00107528 DU -1.01126 4.39526 DUDX -3988.62 47.8691 8197.61 PRESSURE: 2112 -3637.04 -75.4286 -52.499 -75.4286 -3701.52 -11.468 -52.499 -11.468 -2188.4 GPRESSURE: 2112 -3607.35 -73.2238 -53.9319 -75.5866 -3675.58 -10.3266 -49.0614 -6.47363 -2165.76 ENERGY: 2112 2591.8481 3624.2284 5663.3658 6.6014 -91484.5621 2786.9899 0.0000 0.0000 0.0000 -76811.5285 0.0000 -76811.5285 -76811.5285 0.0000 -3175.6502 -3149.5636 369451.9076 -3175.6502 -3149.5636 LINE MINIMIZER BRACKET: DX 5.37641e-05 0.00107528 DU -0.0020968 4.39526 DUDX -356.801 47.8691 8197.61 PRESSURE: 2113 -3639.73 -75.5124 -52.3645 -75.5124 -3703.71 -11.3895 -52.3645 -11.3895 -2190.26 GPRESSURE: 2113 -3607.86 -73.3418 -53.8109 -75.6489 -3675.75 -10.23 -48.974 -6.31886 -2165.94 ENERGY: 2113 2592.5468 3624.4105 5663.3613 6.6017 -91485.4972 2787.0469 0.0000 0.0000 0.0000 -76811.5300 0.0000 -76811.5300 -76811.5300 0.0000 -3177.9015 -3149.8501 369451.9076 -3177.9015 -3149.8501 LINE MINIMIZER BRACKET: DX 1.48133e-05 0.00107528 DU -0.000654741 4.39526 DUDX -63.7115 47.8691 8197.61 PRESSURE: 2114 -3640.49 -75.5312 -52.3296 -75.5312 -3704.33 -11.3691 -52.3296 -11.3691 -2190.79 GPRESSURE: 2114 -3608 -73.3698 -53.7792 -75.6635 -3675.8 -10.2045 -48.9522 -6.27708 -2165.99 ENERGY: 2114 2592.7450 3624.4622 5663.3601 6.6018 -91485.7591 2787.0630 0.0000 0.0000 0.0000 -76811.5271 0.0000 -76811.5271 -76811.5271 0.0000 -3178.5354 -3149.9296 369451.9076 -3178.5354 -3149.9296 LINE MINIMIZER BRACKET: DX 3.85094e-06 0.00107528 DU -0.00354298 4.39526 DUDX 18.8346 47.8691 8197.61 PRESSURE: 2115 -3640.76 -75.5389 -52.3164 -75.5389 -3704.55 -11.3589 -52.3164 -11.3589 -2190.98 GPRESSURE: 2115 -3608.05 -73.3807 -53.7676 -75.6694 -3675.82 -10.1925 -48.9439 -6.25877 -2166.01 ENERGY: 2115 2592.8147 3624.4804 5663.3597 6.6018 -91485.8560 2787.0687 0.0000 0.0000 0.0000 -76811.5306 0.0000 -76811.5306 -76811.5306 0.0000 -3178.7632 -3149.9626 369451.9076 -3178.7632 -3149.9626 LINE MINIMIZER REDUCING GRADIENT FROM 6785.42 TO 6.78542 PRESSURE: 2116 -3647.95 -76.9784 -52.8179 -76.9784 -3711.86 -12.7005 -52.8179 -12.7005 -2195.51 GPRESSURE: 2116 -3608.44 -75.3499 -53.8314 -77.2393 -3675.57 -12.9083 -50.0979 -8.55487 -2166.18 ENERGY: 2116 2594.1974 3625.3487 5663.2714 6.6044 -91491.3074 2787.3333 0.0000 0.0000 0.0000 -76814.5522 0.0000 -76814.5522 -76814.5522 0.0000 -3185.1054 -3150.0675 369451.9076 -3185.1054 -3150.0675 PRESSURE: 2117 -3656.56 -78.4652 -53.3266 -78.4652 -3720.52 -14.0086 -53.3266 -14.0086 -2201.28 GPRESSURE: 2117 -3608.9 -77.366 -53.9361 -78.8589 -3675.34 -15.6035 -51.3016 -10.8341 -2166.36 ENERGY: 2117 2596.9114 3626.6561 5663.1998 6.6268 -91496.7305 2787.7173 0.0000 0.0000 0.0000 -76815.6191 0.0000 -76815.6191 -76815.6191 0.0000 -3192.7866 -3150.1991 369451.9076 -3192.7866 -3150.1991 PRESSURE: 2118 -3678.18 -81.4293 -54.2464 -81.4293 -3741.96 -16.718 -54.2464 -16.718 -2217.11 GPRESSURE: 2118 -3610.08 -81.4056 -54.1666 -82.1021 -3674.97 -21.1399 -53.748 -15.5314 -2167.29 ENERGY: 2118 2606.3405 3630.5895 5663.1066 6.7304 -91507.7388 2788.8583 0.0000 0.0000 0.0000 -76812.1134 0.0000 -76812.1134 -76812.1134 0.0000 -3212.4164 -3150.7798 369451.9076 -3212.4164 -3150.7798 LINE MINIMIZER BRACKET: DX 0.000576181 0.00115236 DU -1.06694 3.50576 DUDX -3514.64 -235.426 6362.24 PRESSURE: 2119 -3658.47 -78.7728 -53.4122 -78.7728 -3722.44 -14.2634 -53.4122 -14.2634 -2202.61 GPRESSURE: 2119 -3609.01 -77.7817 -53.9458 -79.1917 -3675.32 -16.1369 -51.5328 -11.2857 -2166.42 ENERGY: 2119 2597.6141 3626.9703 5663.1874 6.6336 -91497.8333 2787.8087 0.0000 0.0000 0.0000 -76815.6191 0.0000 -76815.6191 -76815.6191 0.0000 -3194.5059 -3150.2486 369451.9076 -3194.5059 -3150.2486 LINE MINIMIZER BRACKET: DX 0.000576181 0.000115236 DU -1.06694 6.09789e-05 DUDX -3514.64 -235.426 421.937 LINE MINIMIZER REDUCING GRADIENT FROM 7309.06 TO 7.30906 PRESSURE: 2120 -3632.85 -75.2043 -49.6579 -75.2043 -3698.76 -15.7777 -49.6579 -15.7777 -2179.02 GPRESSURE: 2120 -3606.33 -73.8773 -50.3857 -75.2324 -3672.42 -18.1233 -49.0552 -12.9563 -2162.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120 2589.7641 3626.1113 5663.0808 6.6734 -91491.4085 2787.2157 0.0000 0.0000 0.0000 -76818.5633 0.0000 -76818.5633 -76818.5633 0.0000 -3170.2110 -3146.9281 369451.9076 -3170.2110 -3146.9281 PRESSURE: 2121 -3608.92 -71.7009 -45.8297 -71.7009 -3676.6 -17.2898 -45.8297 -17.2898 -2157.09 GPRESSURE: 2121 -3603.82 -70.0403 -46.7871 -71.3403 -3669.55 -20.1238 -46.5396 -14.6398 -2157.97 ENERGY: 2121 2583.3033 3625.6872 5662.9910 6.7303 -91485.0674 2786.7459 0.0000 0.0000 0.0000 -76819.6098 0.0000 -76819.6098 -76819.6098 0.0000 -3147.5382 -3143.7787 369451.9076 -3147.5382 -3143.7787 PRESSURE: 2122 -3566.11 -64.6562 -38.0448 -64.6562 -3636.95 -20.4067 -38.0448 -20.4067 -2117.62 GPRESSURE: 2122 -3599.31 -62.3619 -39.5768 -63.5392 -3664 -24.2485 -41.4928 -18.1466 -2150.11 ENERGY: 2122 2574.5565 3626.1435 5662.8624 6.8959 -91472.4861 2786.1930 0.0000 0.0000 0.0000 -76815.8347 0.0000 -76815.8347 -76815.8347 0.0000 -3106.8916 -3137.8081 369451.9076 -3106.8916 -3137.8081 LINE MINIMIZER BRACKET: DX 0.000533902 0.0010678 DU -1.04652 3.77508 DUDX -3685.19 -50.8703 7266.24 PRESSURE: 2123 -3604.32 -70.9938 -45.0491 -70.9938 -3672.37 -17.5787 -45.0491 -17.5787 -2152.86 GPRESSURE: 2123 -3603.32 -69.2699 -46.0585 -70.5574 -3668.99 -20.5112 -46.0263 -14.9652 -2157.14 ENERGY: 2123 2582.1779 3625.6545 5662.9751 6.7437 -91483.7928 2786.6671 0.0000 0.0000 0.0000 -76819.5745 0.0000 -76819.5745 -76819.5745 0.0000 -3143.1809 -3143.1519 369451.9076 -3143.1809 -3143.1519 LINE MINIMIZER BRACKET: DX 0.000533902 0.00010678 DU -1.04652 0.0353249 DUDX -3685.19 -50.8703 677.73 PRESSURE: 2124 -3608.47 -71.633 -45.7493 -71.633 -3676.17 -17.3206 -45.7493 -17.3206 -2156.66 GPRESSURE: 2124 -3603.78 -69.9659 -46.7119 -71.2646 -3669.49 -20.1646 -46.4866 -14.6743 -2157.89 ENERGY: 2124 2583.1882 3625.6831 5662.9894 6.7316 -91484.9427 2786.7378 0.0000 0.0000 0.0000 -76819.6125 0.0000 -76819.6125 -76819.6125 0.0000 -3147.1026 -3143.7184 369451.9076 -3147.1026 -3143.7184 LINE MINIMIZER BRACKET: DX 1.0678e-05 9.61024e-05 DU -0.00273987 0.0380647 DUDX -50.8703 21.9515 677.73 PRESSURE: 2125 -3608.52 -71.6399 -45.754 -71.6399 -3676.22 -17.3176 -45.754 -17.3176 -2156.7 GPRESSURE: 2125 -3603.79 -69.9733 -46.7162 -71.2724 -3669.49 -20.1605 -46.4888 -14.6707 -2157.89 ENERGY: 2125 2583.1997 3625.6835 5662.9896 6.7315 -91484.9535 2786.7386 0.0000 0.0000 0.0000 -76819.6107 0.0000 -76819.6107 -76819.6107 0.0000 -3147.1444 -3143.7228 369451.9076 -3147.1444 -3143.7228 LINE MINIMIZER BRACKET: DX 1.0678e-06 9.61024e-05 DU -0.00185838 0.0380647 DUDX 14.6766 21.9515 677.73 PRESSURE: 2126 -3608.47 -71.633 -45.7493 -71.633 -3676.17 -17.3206 -45.7493 -17.3206 -2156.66 GPRESSURE: 2126 -3603.78 -69.9659 -46.7119 -71.2646 -3669.49 -20.1646 -46.4866 -14.6743 -2157.89 ENERGY: 2126 2583.1882 3625.6831 5662.9894 6.7316 -91484.9427 2786.7378 0.0000 0.0000 0.0000 -76819.6125 0.0000 -76819.6125 -76819.6125 0.0000 -3147.1026 -3143.7184 369451.9076 -3147.1026 -3143.7184 LINE MINIMIZER REDUCING GRADIENT FROM 8322.16 TO 8.32216 PRESSURE: 2127 -3589.98 -72.7388 -46.3995 -72.7388 -3656.96 -14.1897 -46.3995 -14.1897 -2144.63 GPRESSURE: 2127 -3600.89 -70.9186 -47.98 -71.8235 -3666.46 -16.4863 -48.1472 -10.4578 -2158.09 ENERGY: 2127 2577.9668 3625.8519 5662.8950 6.7512 -91482.6647 2786.3216 0.0000 0.0000 0.0000 -76822.8781 0.0000 -76822.8781 -76822.8781 0.0000 -3130.5219 -3141.8125 369451.9076 -3130.5219 -3141.8125 PRESSURE: 2128 -3573.19 -73.9357 -47.0085 -73.9357 -3639.4 -11.1083 -47.0085 -11.1083 -2134.23 GPRESSURE: 2128 -3598.03 -71.9607 -49.2555 -72.4645 -3663.44 -12.864 -49.8167 -6.31099 -2158.46 ENERGY: 2128 2574.2728 3626.4947 5662.8152 6.7731 -91480.3935 2786.0281 0.0000 0.0000 0.0000 -76824.0096 0.0000 -76824.0096 -76824.0096 0.0000 -3115.6068 -3139.9760 369451.9076 -3115.6068 -3139.9760 PRESSURE: 2129 -3544.55 -76.3619 -47.872 -76.3619 -3609.65 -5.09835 -47.872 -5.09835 -2118.38 GPRESSURE: 2129 -3592.3 -74.0951 -51.5915 -73.7572 -3657.79 -5.81381 -52.9541 1.78019 -2159.7 ENERGY: 2129 2571.4781 3629.2031 5662.6995 6.8237 -91475.9602 2785.8276 0.0000 0.0000 0.0000 -76819.9283 0.0000 -76819.9283 -76819.9283 0.0000 -3090.8591 -3136.5965 369451.9076 -3090.8591 -3136.5965 LINE MINIMIZER BRACKET: DX 0.000512961 0.00102592 DU -1.13147 4.08134 DUDX -4246.33 -158.043 8080.49 PRESSURE: 2130 -3569.96 -74.1727 -47.1236 -74.1727 -3636.1 -10.4812 -47.1236 -10.4812 -2132.33 GPRESSURE: 2130 -3597.39 -72.1678 -49.5085 -72.5903 -3662.85 -12.1302 -50.1504 -5.47367 -2158.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130 2573.7174 3626.6801 5662.8010 6.7777 -91479.9177 2785.9845 0.0000 0.0000 0.0000 -76823.9569 0.0000 -76823.9569 -76823.9569 0.0000 -3112.8002 -3139.5944 369451.9076 -3112.8002 -3139.5944 LINE MINIMIZER BRACKET: DX 0.000512961 0.000102592 DU -1.13147 0.0527293 DUDX -4246.33 -158.043 661.717 PRESSURE: 2131 -3572.82 -73.96 -47.0286 -73.96 -3639.01 -11.0249 -47.0286 -11.0249 -2134.01 GPRESSURE: 2131 -3597.96 -71.9813 -49.2909 -72.4761 -3663.37 -12.7681 -49.8629 -6.20253 -2158.48 ENERGY: 2131 2574.2043 3626.5155 5662.8135 6.7736 -91480.3447 2786.0227 0.0000 0.0000 0.0000 -76824.0151 0.0000 -76824.0151 -76824.0151 0.0000 -3115.2809 -3139.9386 369451.9076 -3115.2809 -3139.9386 LINE MINIMIZER BRACKET: DX 1.20637e-05 9.05284e-05 DU -0.00546995 0.0581993 DUDX -158.043 -61.7846 661.717 PRESSURE: 2132 -3572.54 -73.9829 -47.0419 -73.9829 -3638.72 -10.9773 -47.0419 -10.9773 -2133.84 GPRESSURE: 2132 -3597.91 -72.0015 -49.316 -72.4887 -3663.32 -12.7104 -49.8945 -6.13698 -2158.48 ENERGY: 2132 2574.1535 3626.5313 5662.8123 6.7740 -91480.3054 2786.0187 0.0000 0.0000 0.0000 -76824.0157 0.0000 -76824.0157 -76824.0157 0.0000 -3115.0341 -3139.9077 369451.9076 -3115.0341 -3139.9077 LINE MINIMIZER BRACKET: DX 9.05284e-06 8.14756e-05 DU -0.00060902 0.0588083 DUDX -61.7846 10.528 661.717 PRESSURE: 2133 -3572.57 -73.9805 -47.0393 -73.9805 -3638.75 -10.9843 -47.0393 -10.9843 -2133.86 GPRESSURE: 2133 -3597.92 -71.9994 -49.3121 -72.4875 -3663.33 -12.7184 -49.8904 -6.14565 -2158.49 ENERGY: 2133 2574.1585 3626.5297 5662.8124 6.7740 -91480.3092 2786.0191 0.0000 0.0000 0.0000 -76824.0155 0.0000 -76824.0155 -76824.0155 0.0000 -3115.0587 -3139.9107 369451.9076 -3115.0587 -3139.9107 LINE MINIMIZER BRACKET: DX 9.05284e-07 8.14756e-05 DU -0.000154177 0.0588083 DUDX 3.30085 10.528 661.717 PRESSURE: 2134 -3572.54 -73.9829 -47.0419 -73.9829 -3638.72 -10.9773 -47.0419 -10.9773 -2133.84 GPRESSURE: 2134 -3597.91 -72.0015 -49.316 -72.4887 -3663.32 -12.7104 -49.8945 -6.13698 -2158.48 ENERGY: 2134 2574.1535 3626.5313 5662.8123 6.7740 -91480.3054 2786.0187 0.0000 0.0000 0.0000 -76824.0157 0.0000 -76824.0157 -76824.0157 0.0000 -3115.0341 -3139.9077 369451.9076 -3115.0341 -3139.9077 LINE MINIMIZER REDUCING GRADIENT FROM 7498.35 TO 7.49835 PRESSURE: 2135 -3588.75 -75.0861 -48.6825 -75.0861 -3652.51 -11.6528 -48.6825 -11.6528 -2145.68 GPRESSURE: 2135 -3598.74 -74.2169 -50.9388 -74.3624 -3663.93 -13.7328 -51.2202 -6.81683 -2156.44 ENERGY: 2135 2579.6784 3628.7802 5662.7210 6.7337 -91491.5177 2786.3767 0.0000 0.0000 0.0000 -76827.2277 0.0000 -76827.2277 -76827.2277 0.0000 -3128.9776 -3139.7038 369451.9076 -3128.9776 -3139.7038 PRESSURE: 2136 -3606.49 -76.2205 -50.3447 -76.2205 -3667.63 -12.3706 -50.3447 -12.3706 -2158.86 GPRESSURE: 2136 -3599.64 -76.4738 -52.6148 -76.2592 -3664.4 -14.8067 -52.6037 -7.55266 -2154.42 ENERGY: 2136 2586.3817 3631.4645 5662.6448 6.7025 -91502.6672 2786.8470 0.0000 0.0000 0.0000 -76828.6268 0.0000 -76828.6268 -76828.6268 0.0000 -3144.3250 -3139.4858 369451.9076 -3144.3250 -3139.4858 PRESSURE: 2137 -3646.68 -78.5696 -53.4794 -78.5696 -3702.8 -13.766 -53.4794 -13.766 -2189.57 GPRESSURE: 2137 -3601.77 -81.0794 -55.8777 -80.1478 -3665.91 -16.9376 -55.2918 -9.03712 -2150.73 ENERGY: 2137 2603.3414 3638.1388 5662.5372 6.6677 -91525.2219 2788.1407 0.0000 0.0000 0.0000 -76826.3960 0.0000 -76826.3960 -76826.3960 0.0000 -3179.6869 -3139.4696 369451.9076 -3179.6869 -3139.4696 LINE MINIMIZER BRACKET: DX 0.000536772 0.00107354 DU -1.39906 2.23076 DUDX -4323.05 -1132.86 5308.41 PRESSURE: 2138 -3613.13 -76.663 -50.8813 -76.663 -3673.38 -12.6087 -50.8813 -12.6087 -2163.88 GPRESSURE: 2138 -3599.99 -77.3108 -53.1668 -76.9749 -3664.64 -15.1731 -53.0499 -7.80355 -2153.76 ENERGY: 2138 2589.0288 3632.5154 5662.6215 6.6936 -91506.6398 2787.0404 0.0000 0.0000 0.0000 -76828.7401 0.0000 -76828.7401 -76828.7401 0.0000 -3150.1307 -3139.4629 369451.9076 -3150.1307 -3139.4629 LINE MINIMIZER BRACKET: DX 0.000189388 0.000884155 DU -0.11329 2.34405 DUDX -1132.86 -3.10355 5308.41 LINE MINIMIZER REDUCING GRADIENT FROM 7511.26 TO 7.51126 PRESSURE: 2139 -3617.84 -76.4909 -48.3534 -76.4909 -3675.89 -14.2139 -48.3534 -14.2139 -2164.95 GPRESSURE: 2139 -3601.26 -76.9714 -50.4513 -76.8289 -3663.1 -17.0108 -50.4781 -10.2821 -2150.68 ENERGY: 2139 2590.6624 3632.6067 5662.5374 6.6595 -91510.7430 2786.5741 0.0000 0.0000 0.0000 -76831.7030 0.0000 -76831.7030 -76831.7030 0.0000 -3152.8950 -3138.3453 369451.9076 -3152.8950 -3138.3453 PRESSURE: 2140 -3624.22 -76.3503 -45.7289 -76.3503 -3679.99 -15.809 -45.7289 -15.809 -2167.48 GPRESSURE: 2140 -3602.76 -76.6712 -47.6776 -76.7022 -3661.68 -18.8476 -47.8439 -12.7606 -2147.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140 2593.7567 3633.1394 5662.4717 6.6446 -91514.9123 2786.2227 0.0000 0.0000 0.0000 -76832.6772 0.0000 -76832.6772 -76832.6772 0.0000 -3157.2334 -3137.3943 369451.9076 -3157.2334 -3137.3943 PRESSURE: 2141 -3641.87 -76.1056 -40.1936 -76.1056 -3692.88 -19.0025 -40.1936 -19.0025 -2177.09 GPRESSURE: 2141 -3606.3 -76.1303 -41.9619 -76.4921 -3659.13 -22.5687 -42.3995 -17.7707 -2142.45 ENERGY: 2141 2604.3365 3635.5303 5662.3950 6.6716 -91523.4403 2785.8831 0.0000 0.0000 0.0000 -76828.6238 0.0000 -76828.6238 -76828.6238 0.0000 -3170.6135 -3135.9591 369451.9076 -3170.6135 -3135.9591 LINE MINIMIZER BRACKET: DX 0.000531307 0.00106261 DU -0.974237 4.05344 DUDX -3721.73 79.049 7731.06 PRESSURE: 2142 -3623.53 -76.3638 -46.0223 -76.3638 -3679.52 -15.6475 -46.0223 -15.6475 -2167.17 GPRESSURE: 2142 -3602.63 -76.7003 -47.9843 -76.7154 -3661.82 -18.6615 -48.1371 -12.5114 -2148.03 ENERGY: 2142 2593.3815 3633.0662 5662.4774 6.6452 -91514.5034 2786.2526 0.0000 0.0000 0.0000 -76832.6804 0.0000 -76832.6804 -76832.6804 0.0000 -3156.7403 -3137.4939 369451.9076 -3156.7403 -3137.4939 LINE MINIMIZER BRACKET: DX 0.000478176 5.31307e-05 DU -0.97747 0.00323382 DUDX -3721.73 -301.447 79.049 PRESSURE: 2143 -3623.83 -76.365 -45.896 -76.365 -3679.71 -15.7033 -45.896 -15.7033 -2167.3 GPRESSURE: 2143 -3602.7 -76.696 -47.8527 -76.7168 -3661.75 -18.7273 -48.0108 -12.6029 -2147.92 ENERGY: 2143 2593.5359 3633.0961 5662.4750 6.6450 -91514.6774 2786.2400 0.0000 0.0000 0.0000 -76832.6854 0.0000 -76832.6854 -76832.6854 0.0000 -3156.9477 -3137.4557 369451.9076 -3156.9477 -3137.4557 LINE MINIMIZER BRACKET: DX 2.21026e-05 3.10281e-05 DU -0.00500046 0.00823428 DUDX -301.447 -143.148 79.049 PRESSURE: 2144 -3623.9 -76.3577 -45.869 -76.3577 -3679.76 -15.7226 -45.869 -15.7226 -2167.33 GPRESSURE: 2144 -3602.7 -76.6871 -47.8246 -76.709 -3661.75 -18.7489 -47.9841 -12.6318 -2147.88 ENERGY: 2144 2593.5742 3633.1036 5662.4744 6.6449 -91514.7179 2786.2369 0.0000 0.0000 0.0000 -76832.6839 0.0000 -76832.6839 -76832.6839 0.0000 -3156.9967 -3137.4443 369451.9076 -3156.9967 -3137.4443 LINE MINIMIZER BRACKET: DX 2.21026e-05 5.4361e-06 DU -0.00500046 0.00154277 DUDX -301.447 -143.148 -104.255 PRESSURE: 2145 -3623.83 -76.365 -45.896 -76.365 -3679.71 -15.7033 -45.896 -15.7033 -2167.3 GPRESSURE: 2145 -3602.7 -76.696 -47.8527 -76.7169 -3661.75 -18.7273 -48.0108 -12.6029 -2147.92 ENERGY: 2145 2593.5359 3633.0961 5662.4750 6.6450 -91514.6774 2786.2400 0.0000 0.0000 0.0000 -76832.6854 0.0000 -76832.6854 -76832.6854 0.0000 -3156.9477 -3137.4557 369451.9076 -3156.9477 -3137.4557 LINE MINIMIZER REDUCING GRADIENT FROM 8089.84 TO 8.08984 PRESSURE: 2146 -3605.16 -80.4053 -48.2079 -80.4053 -3659.41 -12.097 -48.2079 -12.097 -2152.85 GPRESSURE: 2146 -3602.41 -80.0122 -50.1139 -80.7268 -3657.86 -15.3269 -50.9888 -9.34025 -2148.7 ENERGY: 2146 2587.7477 3630.2476 5662.3941 6.6432 -91508.0215 2785.1252 0.0000 0.0000 0.0000 -76835.8637 0.0000 -76835.8637 -76835.8637 0.0000 -3139.1418 -3136.3242 369451.9076 -3139.1418 -3136.3242 PRESSURE: 2147 -3588.13 -84.5241 -50.4375 -84.5241 -3640.73 -8.60366 -50.4375 -8.60366 -2139.9 GPRESSURE: 2147 -3602.24 -83.416 -52.317 -84.8048 -3654 -12.0533 -53.9224 -6.20782 -2149.59 ENERGY: 2147 2583.4308 3627.8890 5662.3307 6.6537 -91501.3653 2784.1352 0.0000 0.0000 0.0000 -76836.9260 0.0000 -76836.9260 -76836.9260 0.0000 -3122.9195 -3135.2764 369451.9076 -3122.9195 -3135.2764 PRESSURE: 2148 -3558.81 -92.8654 -54.7649 -92.8654 -3608.48 -1.68559 -54.7649 -1.68559 -2118.47 GPRESSURE: 2148 -3602.04 -90.3455 -56.6736 -93.0472 -3646.68 -5.61754 -59.7372 -0.0737878 -2151.63 ENERGY: 2148 2579.2171 3624.6409 5662.2567 6.7115 -91488.0879 2782.5512 0.0000 0.0000 0.0000 -76832.7106 0.0000 -76832.7106 -76832.7106 0.0000 -3095.2513 -3133.4518 369451.9076 -3095.2513 -3133.4518 LINE MINIMIZER BRACKET: DX 0.000512481 0.00102496 DU -1.06228 4.21537 DUDX -4047.89 6.47365 8171.85 PRESSURE: 2149 -3589.79 -84.097 -50.2144 -84.097 -3642.53 -8.92912 -50.2144 -8.92912 -2141.15 GPRESSURE: 2149 -3602.28 -83.0597 -52.0949 -84.3827 -3654.39 -12.3572 -53.6273 -6.49686 -2149.52 ENERGY: 2149 2583.7963 3628.1028 5662.3362 6.6521 -91502.0489 2784.2284 0.0000 0.0000 0.0000 -76836.9330 0.0000 -76836.9330 -76836.9330 0.0000 -3124.4893 -3135.3955 369451.9076 -3124.4893 -3135.3955 LINE MINIMIZER BRACKET: DX 0.000461233 5.12481e-05 DU -1.06934 0.00706267 DUDX -4047.89 -399.75 6.47365 PRESSURE: 2150 -3589.15 -84.2499 -50.2888 -84.2499 -3641.84 -8.80725 -50.2888 -8.80725 -2140.68 GPRESSURE: 2150 -3602.25 -83.1864 -52.1688 -84.5329 -3654.22 -12.2437 -53.7292 -6.38862 -2149.54 TIMING: 2150 CPU: 298.315, 0.139399/step Wall: 298.315, 0.139399/step, 0.0716355 hours remaining, 2584.070312 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: 2150 2583.6587 3628.0227 5662.3342 6.6527 -91501.7808 2784.1936 0.0000 0.0000 0.0000 -76836.9189 0.0000 -76836.9189 -76836.9189 0.0000 -3123.8891 -3135.3366 369451.9076 -3123.8891 -3135.3366 LINE MINIMIZER BRACKET: DX 0.000461233 1.90549e-05 DU -1.06934 0.014084 DUDX -4047.89 -399.75 -248.676 PRESSURE: 2151 -3589.79 -84.097 -50.2144 -84.097 -3642.53 -8.92912 -50.2144 -8.92912 -2141.15 GPRESSURE: 2151 -3602.28 -83.0596 -52.0949 -84.3827 -3654.39 -12.3572 -53.6273 -6.49686 -2149.52 ENERGY: 2151 2583.7963 3628.1028 5662.3362 6.6521 -91502.0489 2784.2284 0.0000 0.0000 0.0000 -76836.9330 0.0000 -76836.9330 -76836.9330 0.0000 -3124.4893 -3135.3955 369451.9076 -3124.4893 -3135.3955 LINE MINIMIZER REDUCING GRADIENT FROM 7697.38 TO 7.69738 PRESSURE: 2152 -3581.04 -83.5621 -48.6069 -83.5621 -3634.51 -10.3185 -48.6069 -10.3185 -2131.85 GPRESSURE: 2152 -3602.83 -83.0177 -50.0997 -84.393 -3655.86 -14.0966 -52.2495 -7.84188 -2149.12 ENERGY: 2152 2579.9038 3625.3402 5662.2647 6.6589 -91497.3310 2783.1531 0.0000 0.0000 0.0000 -76840.0103 0.0000 -76840.0103 -76840.0103 0.0000 -3115.8020 -3135.9359 369451.9076 -3115.8020 -3135.9359 PRESSURE: 2153 -3574.04 -83.0586 -46.9266 -83.0586 -3628.34 -11.7161 -46.9266 -11.7161 -2124.12 GPRESSURE: 2153 -3603.7 -82.9922 -48.0708 -84.4239 -3657.71 -15.8464 -50.8422 -9.20729 -2148.97 ENERGY: 2153 2577.1673 3623.0441 5662.2066 6.6680 -91492.8826 2782.2038 0.0000 0.0000 0.0000 -76841.5928 0.0000 -76841.5928 -76841.5928 0.0000 -3108.8330 -3136.7924 369451.9076 -3108.8330 -3136.7924 PRESSURE: 2154 -3564.23 -82.0533 -43.5165 -82.0533 -3620.24 -14.547 -43.5165 -14.547 -2112.65 GPRESSURE: 2154 -3605.31 -82.9109 -44.0753 -84.4347 -3661.27 -19.3738 -48.0809 -11.9953 -2148.75 ENERGY: 2154 2575.1666 3619.8519 5662.1310 6.6930 -91483.8445 2780.7035 0.0000 0.0000 0.0000 -76839.2985 0.0000 -76839.2985 -76839.2985 0.0000 -3099.0431 -3138.4433 369451.9076 -3099.0431 -3138.4433 LINE MINIMIZER BRACKET: DX 0.000528988 0.00105798 DU -1.58251 2.29431 DUDX -4440.78 -1173.33 5409.46 PRESSURE: 2155 -3571.87 -82.8796 -46.3458 -82.8796 -3626.48 -12.1968 -46.3458 -12.1968 -2121.73 GPRESSURE: 2155 -3603.94 -82.9775 -47.3769 -84.4307 -3658.32 -16.449 -50.3657 -9.67964 -2148.94 ENERGY: 2155 2576.4807 3622.3486 5662.1894 6.6717 -91491.2919 2781.9014 0.0000 0.0000 0.0000 -76841.7000 0.0000 -76841.7000 -76841.7000 0.0000 -3106.6959 -3137.0689 369451.9076 -3106.6959 -3137.0689 LINE MINIMIZER BRACKET: DX 0.000185725 0.000872252 DU -0.10721 2.40153 DUDX -1173.33 -22.8492 5409.46 PRESSURE: 2156 -3570.93 -82.7815 -46.0588 -82.7815 -3625.64 -12.4243 -46.0588 -12.4243 -2120.68 GPRESSURE: 2156 -3604.08 -82.9561 -47.0366 -84.417 -3658.58 -16.7317 -50.1293 -9.90214 -2148.94 ENERGY: 2156 2576.2075 3622.0419 5662.1819 6.6735 -91490.5430 2781.7649 0.0000 0.0000 0.0000 -76841.6732 0.0000 -76841.6732 -76841.6732 0.0000 -3105.7513 -3137.1987 369451.9076 -3105.7513 -3137.1987 LINE MINIMIZER BRACKET: DX 0.000185725 8.72252e-05 DU -0.10721 0.0268218 DUDX -1173.33 -22.8492 518.134 PRESSURE: 2157 -3571.77 -82.8704 -46.3152 -82.8704 -3626.39 -12.222 -46.3152 -12.222 -2121.62 GPRESSURE: 2157 -3603.95 -82.9758 -47.3412 -84.4301 -3658.34 -16.4798 -50.3402 -9.7039 -2148.93 ENERGY: 2157 2576.4520 3622.3174 5662.1887 6.6719 -91491.2116 2781.8876 0.0000 0.0000 0.0000 -76841.6941 0.0000 -76841.6941 -76841.6941 0.0000 -3106.5940 -3137.0760 369451.9076 -3106.5940 -3137.0760 LINE MINIMIZER BRACKET: DX 0.000185725 8.72252e-06 DU -0.10721 0.00592031 DUDX -1173.33 -22.8492 31.1942 PRESSURE: 2158 -3571.86 -82.8787 -46.3436 -82.8787 -3626.48 -12.2001 -46.3436 -12.2001 -2121.72 GPRESSURE: 2158 -3603.95 -82.9774 -47.3742 -84.4306 -3658.33 -16.4528 -50.364 -9.68307 -2148.94 ENERGY: 2158 2576.4779 3622.3455 5662.1894 6.6717 -91491.2849 2781.9000 0.0000 0.0000 0.0000 -76841.7005 0.0000 -76841.7005 -76841.7005 0.0000 -3106.6867 -3137.0707 369451.9076 -3106.6867 -3137.0707 LINE MINIMIZER BRACKET: DX 8.72252e-07 7.85027e-06 DU -0.000468332 0.00638864 DUDX -22.8492 -17.4581 31.1942 PRESSURE: 2159 -3571.86 -82.8781 -46.3411 -82.8781 -3626.47 -12.2022 -46.3411 -12.2022 -2121.71 GPRESSURE: 2159 -3603.95 -82.9775 -47.3713 -84.4308 -3658.33 -16.4555 -50.3619 -9.68513 -2148.94 ENERGY: 2159 2576.4753 3622.3427 5662.1893 6.6717 -91491.2783 2781.8987 0.0000 0.0000 0.0000 -76841.7006 0.0000 -76841.7006 -76841.7006 0.0000 -3106.6782 -3137.0719 369451.9076 -3106.6782 -3137.0719 LINE MINIMIZER BRACKET: DX 7.85027e-07 7.06524e-06 DU -6.28305e-05 0.00645147 DUDX -17.4581 -12.5916 31.1942 PRESSURE: 2160 -3571.85 -82.8774 -46.3391 -82.8774 -3626.46 -12.2039 -46.3391 -12.2039 -2121.7 GPRESSURE: 2160 -3603.95 -82.9774 -47.3686 -84.4307 -3658.33 -16.4574 -50.3603 -9.68673 -2148.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160 2576.4729 3622.3402 5662.1892 6.6717 -91491.2712 2781.8976 0.0000 0.0000 0.0000 -76841.6995 0.0000 -76841.6995 -76841.6995 0.0000 -3106.6693 -3137.0720 369451.9076 -3106.6693 -3137.0720 LINE MINIMIZER BRACKET: DX 7.85027e-07 7.06524e-07 DU -6.28305e-05 0.00106561 DUDX -17.4581 -12.5916 -8.20535 PRESSURE: 2161 -3571.86 -82.8781 -46.3411 -82.8781 -3626.47 -12.2022 -46.3411 -12.2022 -2121.71 GPRESSURE: 2161 -3603.95 -82.9775 -47.3713 -84.4308 -3658.33 -16.4555 -50.3619 -9.68513 -2148.94 ENERGY: 2161 2576.4753 3622.3427 5662.1893 6.6717 -91491.2783 2781.8987 0.0000 0.0000 0.0000 -76841.7006 0.0000 -76841.7006 -76841.7006 0.0000 -3106.6782 -3137.0719 369451.9076 -3106.6782 -3137.0719 LINE MINIMIZER REDUCING GRADIENT FROM 6548.39 TO 6.54839 PRESSURE: 2162 -3598.49 -80.9565 -47.8655 -80.9565 -3651.91 -13.5706 -47.8655 -13.5706 -2139.75 GPRESSURE: 2162 -3605.9 -81.4295 -47.1641 -82.0516 -3659.83 -16.7325 -50.1875 -11.0801 -2146.86 ENERGY: 2162 2582.9783 3623.4578 5662.1238 6.6668 -91500.8796 2781.1525 0.0000 0.0000 0.0000 -76844.5006 0.0000 -76844.5006 -76844.5006 0.0000 -3130.0509 -3137.5286 369451.9076 -3130.0509 -3137.5286 PRESSURE: 2163 -3626.5 -79.0439 -49.426 -79.0439 -3678.8 -14.8924 -49.426 -14.8924 -2159.02 GPRESSURE: 2163 -3607.98 -79.8795 -47.0172 -79.6565 -3661.46 -16.9763 -50.0677 -12.4544 -2144.82 ENERGY: 2163 2590.5424 3624.9530 5662.0714 6.6706 -91510.5577 2780.5251 0.0000 0.0000 0.0000 -76845.7952 0.0000 -76845.7952 -76845.7952 0.0000 -3154.7727 -3138.0882 369451.9076 -3154.7727 -3138.0882 PRESSURE: 2164 -3686.62 -75.4705 -52.4351 -75.4705 -3736.7 -17.4986 -52.4351 -17.4986 -2201.36 GPRESSURE: 2164 -3612.44 -76.9819 -46.6672 -75.0488 -3664.93 -17.4701 -49.7818 -15.2356 -2141.05 ENERGY: 2164 2608.8655 3629.0855 5662.0062 6.7050 -91530.1158 2779.6432 0.0000 0.0000 0.0000 -76843.8104 0.0000 -76843.8104 -76843.8104 0.0000 -3208.2247 -3139.4719 369451.9076 -3208.2247 -3139.4719 LINE MINIMIZER BRACKET: DX 0.000554175 0.00110835 DU -1.29462 1.9848 DUDX -3763.75 -966.743 4678.57 PRESSURE: 2165 -3636.67 -78.4359 -49.9684 -78.4359 -3688.54 -15.3465 -49.9684 -15.3465 -2166.1 GPRESSURE: 2165 -3608.75 -79.3943 -46.9652 -78.878 -3662.04 -17.0578 -50.0277 -12.9318 -2144.16 ENERGY: 2165 2593.4459 3625.5673 5662.0562 6.6741 -91513.9798 2780.3340 0.0000 0.0000 0.0000 -76845.9024 0.0000 -76845.9024 -76845.9024 0.0000 -3163.7702 -3138.3177 369451.9076 -3163.7702 -3138.3177 LINE MINIMIZER BRACKET: DX 0.000194285 0.000914064 DU -0.10723 2.09203 DUDX -966.743 17.6099 4678.57 PRESSURE: 2166 -3635.65 -78.5 -49.914 -78.5 -3687.57 -15.3072 -49.914 -15.3072 -2165.39 GPRESSURE: 2166 -3608.68 -79.4461 -46.9695 -78.9597 -3661.99 -17.0562 -50.0317 -12.8898 -2144.23 ENERGY: 2166 2593.1496 3625.5037 5662.0576 6.6737 -91513.6441 2780.3524 0.0000 0.0000 0.0000 -76845.9069 0.0000 -76845.9069 -76845.9069 0.0000 -3162.8703 -3138.3016 369451.9076 -3162.8703 -3138.3016 LINE MINIMIZER BRACKET: DX 0.000174857 1.94285e-05 DU -0.11176 0.00452914 DUDX -966.743 -80.9112 17.6099 PRESSURE: 2167 -3635.78 -78.4921 -49.9194 -78.4921 -3687.69 -15.3122 -49.9194 -15.3122 -2165.48 GPRESSURE: 2167 -3608.69 -79.4398 -46.9671 -78.9497 -3662 -17.0561 -50.0295 -12.8953 -2144.22 ENERGY: 2167 2593.1877 3625.5119 5662.0574 6.6737 -91513.6890 2780.3501 0.0000 0.0000 0.0000 -76845.9081 0.0000 -76845.9081 -76845.9081 0.0000 -3162.9878 -3138.3057 369451.9076 -3162.9878 -3138.3057 LINE MINIMIZER BRACKET: DX 2.50293e-06 1.69256e-05 DU -0.00120507 0.00573421 DUDX -80.9112 -68.2243 17.6099 PRESSURE: 2168 -3635.87 -78.4862 -49.9238 -78.4862 -3687.78 -15.3158 -49.9238 -15.3158 -2165.55 GPRESSURE: 2168 -3608.7 -79.435 -46.9664 -78.9424 -3662 -17.0565 -50.0287 -12.8993 -2144.22 ENERGY: 2168 2593.2135 3625.5174 5662.0573 6.6738 -91513.7184 2780.3485 0.0000 0.0000 0.0000 -76845.9080 0.0000 -76845.9080 -76845.9080 0.0000 -3163.0664 -3138.3070 369451.9076 -3163.0664 -3138.3070 LINE MINIMIZER BRACKET: DX 2.50293e-06 1.69256e-06 DU -0.00120507 0.000172558 DUDX -80.9112 -68.2243 -59.648 PRESSURE: 2169 -3635.78 -78.4921 -49.9194 -78.4921 -3687.69 -15.3122 -49.9194 -15.3122 -2165.48 GPRESSURE: 2169 -3608.69 -79.4398 -46.9671 -78.9497 -3662 -17.0561 -50.0295 -12.8953 -2144.22 ENERGY: 2169 2593.1877 3625.5119 5662.0574 6.6737 -91513.6890 2780.3501 0.0000 0.0000 0.0000 -76845.9081 0.0000 -76845.9081 -76845.9081 0.0000 -3162.9878 -3138.3057 369451.9076 -3162.9878 -3138.3057 LINE MINIMIZER REDUCING GRADIENT FROM 6968.6 TO 6.9686 PRESSURE: 2170 -3650.9 -83.2461 -53.285 -83.2461 -3701.02 -13.5479 -53.285 -13.5479 -2172.67 GPRESSURE: 2170 -3614.16 -83.5304 -49.5736 -82.6488 -3664.06 -14.1822 -52.5815 -10.6252 -2143.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170 2595.4196 3626.1129 5661.9712 6.6838 -91519.0362 2780.1210 0.0000 0.0000 0.0000 -76848.7276 0.0000 -76848.7276 -76848.7276 0.0000 -3174.8652 -3140.6680 369451.9076 -3174.8652 -3140.6680 PRESSURE: 2171 -3667.45 -87.9577 -56.6145 -87.9577 -3715.82 -11.7122 -56.6145 -11.7122 -2181.21 GPRESSURE: 2171 -3619.75 -87.5615 -52.1499 -86.2777 -3666.24 -11.2551 -55.1073 -8.30114 -2143.5 ENERGY: 2171 2598.9540 3627.0985 5661.9009 6.7135 -91524.4507 2780.0184 0.0000 0.0000 0.0000 -76849.7654 0.0000 -76849.7654 -76849.7654 0.0000 -3188.1589 -3143.1638 369451.9076 -3188.1589 -3143.1638 PRESSURE: 2172 -3704.73 -97.6938 -63.1301 -97.6938 -3749.4 -8.12207 -63.1301 -8.12207 -2201.91 GPRESSURE: 2172 -3631.16 -95.8877 -57.166 -93.7881 -3670.54 -5.50762 -60.0282 -3.79098 -2142.99 ENERGY: 2172 2609.9414 3630.2237 5661.8075 6.8320 -91535.1876 2780.2099 0.0000 0.0000 0.0000 -76846.1731 0.0000 -76846.1731 -76846.1731 0.0000 -3218.6783 -3148.2322 369451.9076 -3218.6783 -3148.2322 LINE MINIMIZER BRACKET: DX 0.00053378 0.00106756 DU -1.03773 3.59224 DUDX -3580.91 -181.817 6668.22 PRESSURE: 2173 -3670.87 -88.904 -57.247 -88.904 -3718.9 -11.3553 -57.247 -11.3553 -2183 GPRESSURE: 2173 -3620.82 -88.3691 -52.6312 -87.0047 -3666.64 -10.6791 -55.5802 -7.85026 -2143.38 ENERGY: 2173 2599.8174 3627.3417 5661.8887 6.7218 -91525.4814 2780.0134 0.0000 0.0000 0.0000 -76849.6983 0.0000 -76849.6983 -76849.6983 0.0000 -3190.9244 -3143.6153 369451.9076 -3190.9244 -3143.6153 LINE MINIMIZER BRACKET: DX 0.00053378 0.000106756 DU -1.03773 0.0670815 DUDX -3580.91 -181.817 499.745 PRESSURE: 2174 -3667.83 -88.0706 -56.68 -88.0706 -3716.16 -11.6747 -56.68 -11.6747 -2181.41 GPRESSURE: 2174 -3619.86 -87.6589 -52.1989 -86.3663 -3666.29 -11.1924 -55.1546 -8.2533 -2143.49 ENERGY: 2174 2599.0483 3627.1250 5661.8995 6.7144 -91524.5648 2780.0176 0.0000 0.0000 0.0000 -76849.7600 0.0000 -76849.7600 -76849.7600 0.0000 -3188.4650 -3143.2126 369451.9076 -3188.4650 -3143.2126 LINE MINIMIZER BRACKET: DX 0.00053378 1.19789e-05 DU -1.03773 0.00534767 DUDX -3580.91 -181.817 -105.32 PRESSURE: 2175 -3667.45 -87.9577 -56.6145 -87.9577 -3715.82 -11.7122 -56.6145 -11.7122 -2181.21 GPRESSURE: 2175 -3619.75 -87.5615 -52.1499 -86.2777 -3666.24 -11.2551 -55.1073 -8.30114 -2143.5 ENERGY: 2175 2598.9540 3627.0985 5661.9009 6.7135 -91524.4507 2780.0184 0.0000 0.0000 0.0000 -76849.7654 0.0000 -76849.7654 -76849.7654 0.0000 -3188.1589 -3143.1638 369451.9076 -3188.1589 -3143.1638 LINE MINIMIZER REDUCING GRADIENT FROM 8157.24 TO 8.15724 PRESSURE: 2176 -3655.83 -88.0724 -53.5139 -88.0724 -3705.55 -11.9682 -53.5139 -11.9682 -2167.81 GPRESSURE: 2176 -3625.85 -87.5031 -49.5907 -85.8978 -3672.12 -11.1757 -52.219 -7.75787 -2144.79 ENERGY: 2176 2592.4847 3625.9778 5661.7763 6.7476 -91519.4439 2779.7821 0.0000 0.0000 0.0000 -76852.6755 0.0000 -76852.6755 -76852.6755 0.0000 -3176.3970 -3147.5876 369451.9076 -3176.3970 -3147.5876 PRESSURE: 2177 -3645.98 -88.2625 -50.3399 -88.2625 -3696.93 -12.313 -50.3399 -12.313 -2155.96 GPRESSURE: 2177 -3632.19 -87.4884 -46.973 -85.5572 -3678.11 -11.1859 -49.2685 -7.31505 -2146.26 ENERGY: 2177 2587.5064 3625.2645 5661.6664 6.7954 -91514.5478 2779.6972 0.0000 0.0000 0.0000 -76853.6178 0.0000 -76853.6178 -76853.6178 0.0000 -3166.2883 -3152.1851 369451.9076 -3166.2883 -3152.1851 PRESSURE: 2178 -3630.95 -88.7536 -43.9286 -88.7536 -3684.95 -13.0941 -43.9286 -13.0941 -2136.6 GPRESSURE: 2178 -3644.94 -87.4946 -41.73 -84.9031 -3690.68 -11.3171 -43.3516 -6.57025 -2149.45 ENERGY: 2178 2582.0305 3625.0614 5661.4910 6.9315 -91504.9114 2780.0026 0.0000 0.0000 0.0000 -76849.3944 0.0000 -76849.3944 -76849.3944 0.0000 -3150.8325 -3161.6901 369451.9076 -3150.8325 -3161.6901 LINE MINIMIZER BRACKET: DX 0.000493851 0.000987701 DU -0.942331 4.22342 DUDX -4043.78 84.2287 8398.87 PRESSURE: 2179 -3646.95 -88.2566 -50.6628 -88.2566 -3697.73 -12.271 -50.6628 -12.271 -2157.1 GPRESSURE: 2179 -3631.61 -87.5042 -47.2396 -85.6052 -3677.52 -11.1786 -49.5704 -7.3513 -2146.13 ENERGY: 2179 2587.9371 3625.3175 5661.6767 6.7900 -91515.0625 2779.6987 0.0000 0.0000 0.0000 -76853.6424 0.0000 -76853.6424 -76853.6424 0.0000 -3167.2563 -3151.7493 369451.9076 -3167.2563 -3151.7493 LINE MINIMIZER BRACKET: DX 0.000444466 4.93851e-05 DU -0.966906 0.0245745 DUDX -4043.78 -329.411 84.2287 PRESSURE: 2180 -3646.77 -88.2569 -50.5926 -88.2569 -3697.57 -12.2759 -50.5926 -12.2759 -2156.87 GPRESSURE: 2180 -3631.74 -87.5004 -47.1806 -85.5949 -3677.64 -11.177 -49.5037 -7.34065 -2146.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180 2587.8502 3625.3066 5661.6747 6.7911 -91514.9667 2779.6983 0.0000 0.0000 0.0000 -76853.6459 0.0000 -76853.6459 -76853.6459 0.0000 -3167.0694 -3151.8432 369451.9076 -3167.0694 -3151.8432 LINE MINIMIZER BRACKET: DX 9.83528e-06 3.95498e-05 DU -0.00353763 0.0281122 DUDX -329.411 -247.11 84.2287 PRESSURE: 2181 -3646.67 -88.255 -50.5599 -88.255 -3697.49 -12.2802 -50.5599 -12.2802 -2156.75 GPRESSURE: 2181 -3631.8 -87.4963 -47.1533 -85.5877 -3677.7 -11.178 -49.4733 -7.33668 -2146.17 ENERGY: 2181 2587.8053 3625.3010 5661.6736 6.7916 -91514.9156 2779.6981 0.0000 0.0000 0.0000 -76853.6459 0.0000 -76853.6459 -76853.6459 0.0000 -3166.9711 -3151.8904 369451.9076 -3166.9711 -3151.8904 LINE MINIMIZER BRACKET: DX 5.10126e-06 3.44485e-05 DU -9.5936e-06 0.0281218 DUDX -247.11 -204.351 84.2287 LINE MINIMIZER REDUCING GRADIENT FROM 7229.31 TO 7.22931 PRESSURE: 2182 -3627.36 -87.3851 -49.7546 -87.3851 -3677.88 -12.6164 -49.7546 -12.6164 -2141.01 GPRESSURE: 2182 -3628.76 -88.3487 -46.6991 -85.6312 -3676.06 -11.8871 -48.4475 -7.6264 -2143.64 ENERGY: 2182 2581.9348 3624.9942 5661.5587 6.7888 -91511.0691 2779.1749 0.0000 0.0000 0.0000 -76856.6178 0.0000 -76856.6178 -76856.6178 0.0000 -3148.7520 -3149.4900 369451.9076 -3148.7520 -3149.4900 PRESSURE: 2183 -3609.55 -86.6057 -48.9708 -86.6057 -3659.88 -12.8421 -48.9708 -12.8421 -2126.6 GPRESSURE: 2183 -3625.86 -89.2598 -46.2757 -85.7285 -3674.64 -12.4955 -47.4545 -7.82727 -2141.24 ENERGY: 2183 2577.0264 3625.0396 5661.4543 6.7873 -91507.3731 2778.7827 0.0000 0.0000 0.0000 -76858.2828 0.0000 -76858.2828 -76858.2828 0.0000 -3132.0108 -3147.2463 369451.9076 -3132.0108 -3147.2463 PRESSURE: 2184 -3578.03 -85.2111 -47.3405 -85.2111 -3627.9 -13.3179 -47.3405 -13.3179 -2101.67 GPRESSURE: 2184 -3620.11 -91.1541 -45.3822 -85.9676 -3671.63 -13.7698 -45.431 -8.32146 -2136.63 ENERGY: 2184 2570.1024 3626.1873 5661.2772 6.7888 -91500.0338 2778.4084 0.0000 0.0000 0.0000 -76857.2696 0.0000 -76857.2696 -76857.2696 0.0000 -3102.5341 -3142.7910 369451.9076 -3102.5341 -3142.7910 LINE MINIMIZER BRACKET: DX 0.000521151 0.0010423 DU -1.66503 1.01318 DUDX -4513.04 -1786.3 3712.99 PRESSURE: 2185 -3598.77 -86.102 -48.4143 -86.102 -3648.89 -13.0006 -48.4143 -13.0006 -2117.98 GPRESSURE: 2185 -3624.02 -89.8352 -45.9575 -85.7692 -3673.64 -12.9102 -46.7705 -7.98184 -2139.73 ENERGY: 2185 2574.3616 3625.2569 5661.3923 6.7872 -91504.9885 2778.6006 0.0000 0.0000 0.0000 -76858.5900 0.0000 -76858.5900 -76858.5900 0.0000 -3121.8820 -3145.7983 369451.9076 -3121.8820 -3145.7983 LINE MINIMIZER BRACKET: DX 0.000337494 0.000704808 DU -0.307225 1.32041 DUDX -1786.3 -13.3683 3712.99 PRESSURE: 2186 -3596.58 -86.0105 -48.3054 -86.0105 -3646.7 -13.0355 -48.3054 -13.0355 -2116.23 GPRESSURE: 2186 -3623.62 -89.9687 -45.8977 -85.7902 -3673.46 -12.9986 -46.635 -8.01673 -2139.4 ENERGY: 2186 2573.8561 3625.3209 5661.3799 6.7872 -91504.4896 2778.5698 0.0000 0.0000 0.0000 -76858.5757 0.0000 -76858.5757 -76858.5757 0.0000 -3119.8355 -3145.4942 369451.9076 -3119.8355 -3145.4942 LINE MINIMIZER BRACKET: DX 0.000337494 7.04808e-05 DU -0.307225 0.0143494 DUDX -1786.3 -13.3683 357.825 PRESSURE: 2187 -3598.53 -86.0961 -48.4068 -86.0961 -3648.66 -13.0032 -48.4068 -13.0032 -2117.8 GPRESSURE: 2187 -3623.96 -89.8524 -45.9546 -85.7752 -3673.61 -12.9175 -46.7602 -7.98371 -2139.69 ENERGY: 2187 2574.3102 3625.2630 5661.3911 6.7872 -91504.9257 2778.5974 0.0000 0.0000 0.0000 -76858.5769 0.0000 -76858.5769 -76858.5769 0.0000 -3121.6628 -3145.7546 369451.9076 -3121.6628 -3145.7546 LINE MINIMIZER BRACKET: DX 0.000337494 7.04808e-06 DU -0.307225 0.01314 DUDX -1786.3 -13.3683 23.7554 PRESSURE: 2188 -3598.75 -86.1013 -48.4132 -86.1013 -3648.87 -13.002 -48.4132 -13.002 -2117.96 GPRESSURE: 2188 -3624.02 -89.8368 -45.957 -85.7697 -3673.64 -12.9122 -46.769 -7.9831 -2139.73 ENERGY: 2188 2574.3564 3625.2575 5661.3922 6.7872 -91504.9823 2778.6002 0.0000 0.0000 0.0000 -76858.5888 0.0000 -76858.5888 -76858.5888 0.0000 -3121.8602 -3145.7941 369451.9076 -3121.8602 -3145.7941 LINE MINIMIZER BRACKET: DX 0.000337494 7.04808e-07 DU -0.307225 0.00121051 DUDX -1786.3 -13.3683 -9.65852 PRESSURE: 2189 -3598.77 -86.102 -48.4143 -86.102 -3648.89 -13.0006 -48.4143 -13.0006 -2117.98 GPRESSURE: 2189 -3624.02 -89.8352 -45.9575 -85.7692 -3673.64 -12.9102 -46.7705 -7.98184 -2139.73 ENERGY: 2189 2574.3616 3625.2569 5661.3923 6.7872 -91504.9885 2778.6006 0.0000 0.0000 0.0000 -76858.5901 0.0000 -76858.5901 -76858.5901 0.0000 -3121.8820 -3145.7983 369451.9076 -3121.8820 -3145.7983 LINE MINIMIZER REDUCING GRADIENT FROM 7466.12 TO 7.46612 PRESSURE: 2190 -3609.54 -88.0424 -48.0401 -88.0424 -3657.07 -9.49228 -48.0401 -9.49228 -2125.74 GPRESSURE: 2190 -3620.72 -92.889 -45.591 -88.1959 -3669.1 -10.0731 -46.8543 -5.47631 -2135.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190 2579.5532 3627.7410 5661.3147 6.7406 -91515.4957 2778.7160 0.0000 0.0000 0.0000 -76861.4301 0.0000 -76861.4301 -76861.4301 0.0000 -3130.7832 -3141.8090 369451.9076 -3130.7832 -3141.8090 PRESSURE: 2191 -3621.86 -89.9983 -47.6175 -89.9983 -3666.83 -6.09901 -47.6175 -6.09901 -2134.94 GPRESSURE: 2191 -3617.56 -95.9171 -45.1624 -90.59 -3664.7 -7.35383 -46.8856 -3.10752 -2131.66 ENERGY: 2191 2585.9907 3630.6058 5661.2520 6.7067 -91526.1045 2778.9709 0.0000 0.0000 0.0000 -76862.5784 0.0000 -76862.5784 -76862.5784 0.0000 -3141.2076 -3137.9728 369451.9076 -3141.2076 -3137.9728 PRESSURE: 2192 -3651.02 -94.0663 -46.7007 -94.0663 -3690.77 0.806764 -46.7007 0.806764 -2157.12 GPRESSURE: 2192 -3611.52 -102.011 -44.2183 -95.4098 -3655.99 -1.82513 -46.8538 1.66917 -2123.75 ENERGY: 2192 2602.6153 3637.4794 5661.1712 6.6770 -91547.3316 2779.9190 0.0000 0.0000 0.0000 -76859.4698 0.0000 -76859.4698 -76859.4698 0.0000 -3166.3048 -3130.4178 369451.9076 -3166.3048 -3130.4178 LINE MINIMIZER BRACKET: DX 0.000502052 0.0010041 DU -1.14825 3.10862 DUDX -3973.67 -466.196 6613.71 PRESSURE: 2193 -3624.48 -90.4094 -47.5227 -90.4094 -3668.95 -5.38971 -47.5227 -5.38971 -2136.94 GPRESSURE: 2193 -3616.92 -96.5372 -45.0676 -91.0852 -3663.81 -6.78077 -46.8805 -2.60762 -2130.88 ENERGY: 2193 2587.4279 3631.2245 5661.2412 6.7015 -91528.2199 2779.0390 0.0000 0.0000 0.0000 -76862.5858 0.0000 -76862.5858 -76862.5858 0.0000 -3143.4556 -3137.2037 369451.9076 -3143.4556 -3137.2037 LINE MINIMIZER BRACKET: DX 0.00010041 0.000903693 DU -0.00745534 3.11608 DUDX -466.196 237.526 6613.71 PRESSURE: 2194 -3623.48 -90.2469 -47.5566 -90.2469 -3668.17 -5.66647 -47.5566 -5.66647 -2136.17 GPRESSURE: 2194 -3617.17 -96.296 -45.1009 -90.8918 -3664.18 -7.00529 -46.88 -2.80426 -2131.18 ENERGY: 2194 2586.8745 3630.9870 5661.2452 6.7034 -91527.4262 2779.0124 0.0000 0.0000 0.0000 -76862.6036 0.0000 -76862.6036 -76862.6036 0.0000 -3142.6052 -3137.5091 369451.9076 -3142.6052 -3137.5091 LINE MINIMIZER BRACKET: DX 6.21614e-05 3.82489e-05 DU -0.0252174 0.0177621 DUDX -466.196 -30.7093 237.526 PRESSURE: 2195 -3623.58 -90.2626 -47.5518 -90.2626 -3668.24 -5.63606 -47.5518 -5.63606 -2136.25 GPRESSURE: 2195 -3617.14 -96.3194 -45.0962 -90.9106 -3664.14 -6.9799 -46.8783 -2.78223 -2131.15 ENERGY: 2195 2586.9295 3631.0107 5661.2448 6.7032 -91527.5065 2779.0150 0.0000 0.0000 0.0000 -76862.6033 0.0000 -76862.6033 -76862.6033 0.0000 -3142.6910 -3137.4794 369451.9076 -3142.6910 -3137.4794 LINE MINIMIZER BRACKET: DX 6.21614e-05 3.82489e-06 DU -0.0252174 0.000318085 DUDX -466.196 -30.7093 -3.90888 PRESSURE: 2196 -3623.48 -90.2469 -47.5566 -90.2469 -3668.17 -5.66647 -47.5566 -5.66647 -2136.17 GPRESSURE: 2196 -3617.17 -96.296 -45.1009 -90.8918 -3664.18 -7.00528 -46.88 -2.80426 -2131.18 ENERGY: 2196 2586.8745 3630.9870 5661.2452 6.7034 -91527.4262 2779.0124 0.0000 0.0000 0.0000 -76862.6036 0.0000 -76862.6036 -76862.6036 0.0000 -3142.6052 -3137.5091 369451.9076 -3142.6052 -3137.5091 LINE MINIMIZER REDUCING GRADIENT FROM 7565.14 TO 7.56514 PRESSURE: 2197 -3632.36 -87.1559 -46.1958 -87.1559 -3679.43 -5.4509 -46.1958 -5.4509 -2140.19 GPRESSURE: 2197 -3614.74 -93.1169 -44.0277 -87.7739 -3664.19 -7.23742 -47.3252 -3.61303 -2125.06 ENERGY: 2197 2591.9611 3632.7162 5661.1659 6.6777 -91537.1083 2779.2806 0.0000 0.0000 0.0000 -76865.3069 0.0000 -76865.3069 -76865.3069 0.0000 -3150.6569 -3134.6646 369451.9076 -3150.6569 -3134.6646 PRESSURE: 2198 -3642.83 -84.1467 -44.8023 -84.1467 -3692.28 -5.28318 -44.8023 -5.28318 -2145.59 GPRESSURE: 2198 -3612.47 -89.9614 -42.9192 -84.6769 -3664.34 -7.52799 -47.7279 -4.50399 -2119.05 ENERGY: 2198 2598.5004 3634.8592 5661.1041 6.6719 -91546.8525 2779.6947 0.0000 0.0000 0.0000 -76866.0222 0.0000 -76866.0222 -76866.0222 0.0000 -3160.2318 -3131.9540 369451.9076 -3160.2318 -3131.9540 PRESSURE: 2199 -3668.56 -78.1267 -41.9609 -78.1267 -3722.83 -4.96167 -41.9609 -4.96167 -2160.6 GPRESSURE: 2199 -3608.43 -83.4639 -40.6398 -78.2924 -3665.13 -8.158 -48.4761 -6.38835 -2107.38 ENERGY: 2199 2615.9481 3640.3880 5661.0327 6.7205 -91566.5841 2780.9822 0.0000 0.0000 0.0000 -76861.5126 0.0000 -76861.5126 -76861.5126 0.0000 -3183.9944 -3126.9801 369451.9076 -3183.9944 -3126.9801 LINE MINIMIZER BRACKET: DX 0.000496031 0.000992062 DU -0.715323 4.50965 DUDX -3507.74 564.742 8772.81 PRESSURE: 2200 -3641.24 -84.5558 -45.0101 -84.5558 -3690.39 -5.31667 -45.0101 -5.31667 -2144.76 GPRESSURE: 2200 -3612.77 -90.3938 -43.0878 -85.1007 -3664.33 -7.49613 -47.6821 -4.38762 -2119.9 TIMING: 2200 CPU: 305.243, 0.138569/step Wall: 305.243, 0.138569/step, 0.0692843 hours remaining, 2583.765625 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: 2200 2597.4924 3634.5327 5661.1117 6.6715 -91545.4818 2779.6274 0.0000 0.0000 0.0000 -76866.0462 0.0000 -76866.0462 -76866.0462 0.0000 -3158.7971 -3132.3320 369451.9076 -3158.7971 -3132.3320 LINE MINIMIZER BRACKET: DX 0.000426237 6.97938e-05 DU -0.739275 0.0239519 DUDX -3507.74 -9.32334 564.742 PRESSURE: 2201 -3641.4 -84.5137 -44.9931 -84.5137 -3690.57 -5.31309 -44.9931 -5.31309 -2144.83 GPRESSURE: 2201 -3612.74 -90.3495 -43.0747 -85.0575 -3664.32 -7.49906 -47.6901 -4.39879 -2119.81 ENERGY: 2201 2597.5919 3634.5650 5661.1109 6.6715 -91545.6120 2779.6340 0.0000 0.0000 0.0000 -76866.0387 0.0000 -76866.0387 -76866.0387 0.0000 -3158.9320 -3132.2866 369451.9076 -3158.9320 -3132.2866 LINE MINIMIZER BRACKET: DX 0.000426237 6.97938e-06 DU -0.739275 0.00750537 DUDX -3507.74 -9.32334 48.0744 PRESSURE: 2202 -3641.26 -84.5515 -45.0081 -84.5515 -3690.41 -5.31655 -45.0081 -5.31655 -2144.76 GPRESSURE: 2202 -3612.76 -90.3893 -43.0862 -85.0962 -3664.33 -7.49666 -47.6826 -4.38899 -2119.89 ENERGY: 2202 2597.5023 3634.5359 5661.1116 6.6715 -91545.4955 2779.6281 0.0000 0.0000 0.0000 -76866.0461 0.0000 -76866.0461 -76866.0461 0.0000 -3158.8112 -3132.3282 369451.9076 -3158.8112 -3132.3282 LINE MINIMIZER BRACKET: DX 0.000426237 6.97938e-07 DU -0.739275 8.49599e-05 DUDX -3507.74 -9.32334 -3.58492 PRESSURE: 2203 -3641.24 -84.5558 -45.0101 -84.5558 -3690.39 -5.31667 -45.0101 -5.31667 -2144.76 GPRESSURE: 2203 -3612.77 -90.3938 -43.0878 -85.1006 -3664.33 -7.49613 -47.6821 -4.38762 -2119.9 ENERGY: 2203 2597.4924 3634.5327 5661.1117 6.6715 -91545.4818 2779.6274 0.0000 0.0000 0.0000 -76866.0462 0.0000 -76866.0462 -76866.0462 0.0000 -3158.7971 -3132.3320 369451.9076 -3158.7971 -3132.3320 LINE MINIMIZER REDUCING GRADIENT FROM 6460.2 TO 6.4602 PRESSURE: 2204 -3621.15 -86.1163 -44.4244 -86.1163 -3669.68 -7.12078 -44.4244 -7.12078 -2127.41 GPRESSURE: 2204 -3610.2 -91.1212 -43.3753 -86.7207 -3662.08 -8.93094 -49.3969 -6.83269 -2115.85 ENERGY: 2204 2591.9483 3632.9275 5661.0484 6.6742 -91540.9395 2779.4622 0.0000 0.0000 0.0000 -76868.8790 0.0000 -76868.8790 -76868.8790 0.0000 -3139.4100 -3129.3789 369451.9076 -3139.4100 -3129.3789 PRESSURE: 2205 -3602.29 -87.6792 -43.8515 -87.6792 -3650.18 -8.91795 -43.8515 -8.91795 -2111.11 GPRESSURE: 2205 -3607.67 -91.7973 -43.6675 -88.2981 -3659.82 -10.3628 -51.1152 -9.30058 -2111.75 ENERGY: 2205 2587.3242 3631.6481 5660.9969 6.6839 -91536.3808 2779.4231 0.0000 0.0000 0.0000 -76870.3045 0.0000 -76870.3045 -76870.3045 0.0000 -3121.1952 -3126.4139 369451.9076 -3121.1952 -3126.4139 PRESSURE: 2206 -3568 -91.0372 -42.7335 -91.0372 -3615.2 -12.4877 -42.7335 -12.4877 -2081.96 GPRESSURE: 2206 -3602.37 -93.247 -44.2593 -91.5371 -3655.62 -13.244 -54.5554 -14.2849 -2103.62 ENERGY: 2206 2580.8377 3630.0656 5660.9299 6.7244 -91527.3249 2779.7412 0.0000 0.0000 0.0000 -76869.0260 0.0000 -76869.0260 -76869.0260 0.0000 -3088.3875 -3120.5359 369451.9076 -3088.3875 -3120.5359 LINE MINIMIZER BRACKET: DX 0.00053155 0.0010631 DU -1.42552 1.27851 DUDX -3904.11 -1340.25 3821.65 PRESSURE: 2207 -3592.75 -88.5246 -43.561 -88.5246 -3640.45 -9.88536 -43.561 -9.88536 -2103 GPRESSURE: 2207 -3606.24 -92.1588 -43.8315 -89.1293 -3658.68 -11.1447 -52.0285 -10.6299 -2109.61 ENERGY: 2207 2585.2573 3631.1048 5660.9747 6.6918 -91533.9732 2779.4548 0.0000 0.0000 0.0000 -76870.4899 0.0000 -76870.4899 -76870.4899 0.0000 -3112.0677 -3124.8456 369451.9076 -3112.0677 -3124.8456 LINE MINIMIZER BRACKET: DX 0.000280159 0.000782941 DU -0.185346 1.46386 DUDX -1340.25 14.9104 3821.65 PRESSURE: 2208 -3593.71 -88.4307 -43.5855 -88.4307 -3641.41 -9.80113 -43.5855 -9.80113 -2103.8 GPRESSURE: 2208 -3606.4 -92.1145 -43.8121 -89.0368 -3658.8 -11.0788 -51.9329 -10.5088 -2109.83 ENERGY: 2208 2585.4524 3631.1551 5660.9767 6.6910 -91534.2223 2779.4500 0.0000 0.0000 0.0000 -76870.4971 0.0000 -76870.4971 -76870.4971 0.0000 -3112.9743 -3125.0110 369451.9076 -3112.9743 -3125.0110 LINE MINIMIZER BRACKET: DX 0.000252143 2.80159e-05 DU -0.192574 0.0072289 DUDX -1340.25 -120.721 14.9104 PRESSURE: 2209 -3593.55 -88.4483 -43.5822 -88.4483 -3641.26 -9.81894 -43.5822 -9.81894 -2103.68 GPRESSURE: 2209 -3606.37 -92.1242 -43.8157 -89.0541 -3658.78 -11.0935 -51.9485 -10.5321 -2109.8 ENERGY: 2209 2585.4212 3631.1470 5660.9764 6.6911 -91534.1812 2779.4507 0.0000 0.0000 0.0000 -76870.4948 0.0000 -76870.4948 -76870.4948 0.0000 -3112.8281 -3124.9834 369451.9076 -3112.8281 -3124.9834 LINE MINIMIZER BRACKET: DX 0.000252143 4.46486e-06 DU -0.192574 0.0022943 DUDX -1340.25 -120.721 -99.073 PRESSURE: 2210 -3593.71 -88.4307 -43.5855 -88.4307 -3641.41 -9.80113 -43.5855 -9.80113 -2103.8 GPRESSURE: 2210 -3606.4 -92.1145 -43.8121 -89.0368 -3658.8 -11.0788 -51.9329 -10.5088 -2109.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210 2585.4524 3631.1551 5660.9767 6.6910 -91534.2223 2779.4500 0.0000 0.0000 0.0000 -76870.4971 0.0000 -76870.4971 -76870.4971 0.0000 -3112.9743 -3125.0110 369451.9076 -3112.9743 -3125.0110 LINE MINIMIZER REDUCING GRADIENT FROM 6796.63 TO 6.79663 PRESSURE: 2211 -3587.2 -89.3103 -44.3479 -89.3103 -3631.54 -7.18582 -44.3479 -7.18582 -2095.9 GPRESSURE: 2211 -3609.24 -92.2683 -45.0876 -90.3419 -3659.18 -7.90398 -53.462 -7.85917 -2109.65 ENERGY: 2211 2581.0338 3629.7835 5660.9021 6.6946 -91531.4712 2779.7670 0.0000 0.0000 0.0000 -76873.2903 0.0000 -76873.2903 -76873.2903 0.0000 -3104.8823 -3126.0264 369451.9076 -3104.8823 -3126.0264 PRESSURE: 2212 -3581.95 -90.2325 -45.097 -90.2325 -3622.97 -4.58586 -45.097 -4.58586 -2089.28 GPRESSURE: 2212 -3612.06 -92.4104 -46.341 -91.628 -3659.6 -4.77552 -54.9698 -5.27552 -2109.62 ENERGY: 2212 2577.6488 3628.7348 5660.8373 6.7000 -91528.7708 2780.2214 0.0000 0.0000 0.0000 -76874.6285 0.0000 -76874.6285 -76874.6285 0.0000 -3098.0661 -3127.0941 369451.9076 -3098.0661 -3127.0941 PRESSURE: 2213 -3575.45 -92.263 -46.6207 -92.263 -3609.48 0.732591 -46.6207 0.732591 -2079.54 GPRESSURE: 2213 -3617.91 -92.6758 -48.8308 -94.2002 -3660.31 1.50341 -57.9782 -0.129805 -2109.6 ENERGY: 2213 2573.9884 3627.6065 5660.7370 6.7163 -91523.4327 2781.5631 0.0000 0.0000 0.0000 -76872.8214 0.0000 -76872.8214 -76872.8214 0.0000 -3088.1564 -3129.2737 369451.9076 -3088.1564 -3129.2737 LINE MINIMIZER BRACKET: DX 0.000517134 0.00103427 DU -1.33821 1.80713 DUDX -3951.4 -1093.46 4673.78 PRESSURE: 2214 -3580.32 -90.643 -45.4014 -90.643 -3620.03 -3.54548 -45.4014 -3.54548 -2087.06 GPRESSURE: 2214 -3613.2 -92.501 -46.8344 -92.1629 -3659.79 -3.53994 -55.5631 -4.255 -2109.62 ENERGY: 2214 2576.6217 3628.4172 5660.8149 6.7026 -91527.7640 2780.4341 0.0000 0.0000 0.0000 -76874.7736 0.0000 -76874.7736 -76874.7736 0.0000 -3095.8022 -3127.5356 369451.9076 -3095.8022 -3127.5356 LINE MINIMIZER BRACKET: DX 0.000199057 0.00083521 DU -0.145071 1.9522 DUDX -1093.46 10.4276 4673.78 PRESSURE: 2215 -3580.5 -90.6039 -45.3752 -90.6039 -3620.33 -3.65061 -45.3752 -3.65061 -2087.27 GPRESSURE: 2215 -3613.1 -92.4946 -46.79 -92.1112 -3659.79 -3.66483 -55.5082 -4.35682 -2109.63 ENERGY: 2215 2576.7175 3628.4468 5660.8171 6.7023 -91527.8788 2780.4118 0.0000 0.0000 0.0000 -76874.7833 0.0000 -76874.7833 -76874.7833 0.0000 -3096.0352 -3127.5062 369451.9076 -3096.0352 -3127.5062 LINE MINIMIZER BRACKET: DX 0.000179152 1.99057e-05 DU -0.15473 0.00965886 DUDX -1093.46 -100.022 10.4276 PRESSURE: 2216 -3580.48 -90.6064 -45.3776 -90.6064 -3620.3 -3.63491 -45.3776 -3.63491 -2087.25 GPRESSURE: 2216 -3613.11 -92.4937 -46.794 -92.1147 -3659.79 -3.64688 -55.5135 -4.34148 -2109.62 ENERGY: 2216 2576.7078 3628.4438 5660.8169 6.7023 -91527.8663 2780.4141 0.0000 0.0000 0.0000 -76874.7814 0.0000 -76874.7814 -76874.7814 0.0000 -3096.0108 -3127.5081 369451.9076 -3096.0108 -3127.5081 LINE MINIMIZER BRACKET: DX 0.000179152 1.99057e-06 DU -0.15473 0.00183359 DUDX -1093.46 -100.022 -88.9243 PRESSURE: 2217 -3580.5 -90.6038 -45.3752 -90.6038 -3620.33 -3.65061 -45.3752 -3.65061 -2087.27 GPRESSURE: 2217 -3613.1 -92.4946 -46.79 -92.1112 -3659.79 -3.66483 -55.5082 -4.35682 -2109.63 ENERGY: 2217 2576.7175 3628.4468 5660.8171 6.7023 -91527.8788 2780.4118 0.0000 0.0000 0.0000 -76874.7833 0.0000 -76874.7833 -76874.7833 0.0000 -3096.0352 -3127.5062 369451.9076 -3096.0352 -3127.5062 LINE MINIMIZER REDUCING GRADIENT FROM 8098.74 TO 8.09874 PRESSURE: 2218 -3597.13 -90.9427 -45.4205 -90.9427 -3641.35 -4.76255 -45.4205 -4.76255 -2099.14 GPRESSURE: 2218 -3613.76 -92.1928 -46.279 -92.6105 -3663.85 -4.90878 -54.3871 -5.08501 -2109.33 ENERGY: 2218 2580.6947 3628.6776 5660.7337 6.7022 -91536.0188 2781.5760 0.0000 0.0000 0.0000 -76877.6346 0.0000 -76877.6346 -76877.6346 0.0000 -3112.5442 -3128.9831 369451.9076 -3112.5442 -3128.9831 PRESSURE: 2219 -3615.3 -91.2728 -45.4934 -91.2728 -3664.05 -5.94848 -45.4934 -5.94848 -2112.34 GPRESSURE: 2219 -3614.45 -91.8231 -45.7726 -93.0331 -3668.1 -6.26612 -53.2686 -5.93672 -2109.01 ENERGY: 2219 2586.0134 3629.2857 5660.6640 6.7123 -91544.2011 2782.9184 0.0000 0.0000 0.0000 -76878.6073 0.0000 -76878.6073 -76878.6073 0.0000 -3130.5627 -3130.5207 369451.9076 -3130.5627 -3130.5207 PRESSURE: 2220 -3656.23 -91.9302 -45.7575 -91.9302 -3714.14 -7.98483 -45.7575 -7.98483 -2143.04 GPRESSURE: 2220 -3615.94 -90.8884 -44.7896 -93.6657 -3676.76 -8.76454 -51.0696 -7.45389 -2108.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220 2600.6953 3631.6328 5660.5659 6.7631 -91560.7181 2786.1665 0.0000 0.0000 0.0000 -76874.8946 0.0000 -76874.8946 -76874.8946 0.0000 -3171.1356 -3133.7660 369451.9076 -3171.1356 -3133.7660 LINE MINIMIZER BRACKET: DX 0.000469901 0.000939802 DU -0.972683 3.71275 DUDX -4100.59 -79.8173 8051.77 PRESSURE: 2221 -3619.14 -91.3551 -45.4891 -91.3551 -3668.78 -6.13282 -45.4891 -6.13282 -2115.13 GPRESSURE: 2221 -3614.62 -91.7566 -45.6498 -93.1284 -3668.97 -6.48793 -53.0215 -6.06115 -2108.93 ENERGY: 2221 2587.2385 3629.4525 5660.6517 6.7155 -91545.8463 2783.2089 0.0000 0.0000 0.0000 -76878.5792 0.0000 -76878.5792 -76878.5792 0.0000 -3134.3509 -3130.8385 369451.9076 -3134.3509 -3130.8385 LINE MINIMIZER BRACKET: DX 0.000469901 9.39802e-05 DU -0.972683 0.0281538 DUDX -4100.59 -79.8173 727.406 PRESSURE: 2222 -3615.69 -91.2805 -45.4976 -91.2805 -3664.54 -5.96932 -45.4976 -5.96932 -2112.63 GPRESSURE: 2222 -3614.46 -91.8154 -45.7641 -93.0425 -3668.18 -6.29076 -53.2472 -5.95193 -2109 ENERGY: 2222 2586.1397 3629.3025 5660.6627 6.7126 -91544.3684 2782.9486 0.0000 0.0000 0.0000 -76878.6023 0.0000 -76878.6023 -76878.6023 0.0000 -3130.9524 -3130.5485 369451.9076 -3130.9524 -3130.5485 LINE MINIMIZER BRACKET: DX 0.000469901 9.88595e-06 DU -0.972683 0.00504361 DUDX -4100.59 -79.8173 5.05107 LINE MINIMIZER REDUCING GRADIENT FROM 7216.15 TO 7.21615 PRESSURE: 2223 -3639 -92.7681 -44.4204 -92.7681 -3686.12 -6.68469 -44.4204 -6.68469 -2128.15 GPRESSURE: 2223 -3619.17 -92.5693 -43.8602 -94.2789 -3670.21 -7.06305 -50.5303 -6.42917 -2110.43 ENERGY: 2223 2591.4214 3629.8332 5660.5852 6.7330 -91554.0349 2784.1412 0.0000 0.0000 0.0000 -76881.3210 0.0000 -76881.3210 -76881.3210 0.0000 -3151.0907 -3133.2678 369451.9076 -3151.0907 -3133.2678 PRESSURE: 2224 -3663.5 -94.2842 -43.3847 -94.2842 -3709.16 -7.3616 -43.3847 -7.3616 -2144.94 GPRESSURE: 2224 -3623.69 -93.3011 -41.964 -95.49 -3672.31 -7.82453 -47.8323 -6.90975 -2111.87 ENERGY: 2224 2597.9045 3630.7673 5660.5225 6.7683 -91563.6671 2785.4996 0.0000 0.0000 0.0000 -76882.2048 0.0000 -76882.2048 -76882.2048 0.0000 -3172.5341 -3135.9583 369451.9076 -3172.5341 -3135.9583 PRESSURE: 2225 -3716.95 -97.7213 -41.391 -97.7213 -3759.46 -8.67488 -41.391 -8.67488 -2182.34 GPRESSURE: 2225 -3633.01 -94.9925 -38.1807 -98.146 -3676.58 -9.42068 -42.4493 -7.97069 -2114.9 ENERGY: 2225 2614.4819 3633.8461 5660.4413 6.8839 -91583.0802 2788.7374 0.0000 0.0000 0.0000 -76878.6897 0.0000 -76878.6897 -76878.6897 0.0000 -3219.5847 -3141.4991 369451.9076 -3219.5847 -3141.4991 LINE MINIMIZER BRACKET: DX 0.000491683 0.000983365 DU -0.883812 3.51511 DUDX -3625.58 -21.5531 7243.69 PRESSURE: 2226 -3668.65 -94.6017 -43.1808 -94.6017 -3713.92 -7.49818 -43.1808 -7.49818 -2148.46 GPRESSURE: 2226 -3624.67 -93.4535 -41.5856 -95.7373 -3672.71 -7.98266 -47.2944 -7.01269 -2112.18 ENERGY: 2226 2599.3454 3631.0026 5660.5118 6.7772 -91565.6188 2785.7917 0.0000 0.0000 0.0000 -76882.1903 0.0000 -76882.1903 -76882.1903 0.0000 -3177.0099 -3136.5236 369451.9076 -3177.0099 -3136.5236 LINE MINIMIZER BRACKET: DX 0.000491683 9.83365e-05 DU -0.883812 0.0145617 DUDX -3625.58 -21.5531 701.373 PRESSURE: 2227 -3664.01 -94.3225 -43.3713 -94.3225 -3709.63 -7.36717 -43.3713 -7.36717 -2145.29 GPRESSURE: 2227 -3623.78 -93.3231 -41.9332 -95.5212 -3672.34 -7.8319 -47.7853 -6.91175 -2111.91 ENERGY: 2227 2598.0464 3630.7901 5660.5214 6.7692 -91563.8572 2785.5285 0.0000 0.0000 0.0000 -76882.2016 0.0000 -76882.2016 -76882.2016 0.0000 -3172.9741 -3136.0096 369451.9076 -3172.9741 -3136.0096 LINE MINIMIZER BRACKET: DX 0.000491683 9.83365e-06 DU -0.883812 0.00319021 DUDX -3625.58 -21.5531 50.71 PRESSURE: 2228 -3663.56 -94.288 -43.3828 -94.288 -3709.21 -7.36199 -43.3828 -7.36199 -2144.97 GPRESSURE: 2228 -3623.7 -93.3034 -41.9603 -95.4929 -3672.31 -7.82525 -47.8269 -6.90977 -2111.88 ENERGY: 2228 2597.9186 3630.7696 5660.5224 6.7684 -91563.6862 2785.5025 0.0000 0.0000 0.0000 -76882.2046 0.0000 -76882.2046 -76882.2046 0.0000 -3172.5782 -3135.9636 369451.9076 -3172.5782 -3135.9636 LINE MINIMIZER BRACKET: DX 0.000491683 9.83365e-07 DU -0.883812 0.000176372 DUDX -3625.58 -21.5531 -14.3084 PRESSURE: 2229 -3663.5 -94.2842 -43.3847 -94.2842 -3709.16 -7.3616 -43.3847 -7.3616 -2144.94 GPRESSURE: 2229 -3623.69 -93.3011 -41.964 -95.49 -3672.31 -7.82453 -47.8323 -6.90974 -2111.87 ENERGY: 2229 2597.9045 3630.7673 5660.5225 6.7683 -91563.6671 2785.4996 0.0000 0.0000 0.0000 -76882.2048 0.0000 -76882.2048 -76882.2048 0.0000 -3172.5341 -3135.9583 369451.9076 -3172.5341 -3135.9583 LINE MINIMIZER REDUCING GRADIENT FROM 5889.92 TO 5.88992 PRESSURE: 2230 -3653.22 -94.1469 -45.2854 -94.1469 -3694.43 -5.96043 -45.2854 -5.96043 -2131.61 GPRESSURE: 2230 -3622.51 -93.5665 -43.2175 -96.0578 -3668.1 -5.59391 -48.8387 -5.50358 -2107.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230 2593.9110 3629.3210 5660.4486 6.7911 -91560.9933 2785.8278 0.0000 0.0000 0.0000 -76884.6938 0.0000 -76884.6938 -76884.6938 0.0000 -3159.7536 -3132.7273 369451.9076 -3159.7536 -3132.7273 PRESSURE: 2231 -3643.98 -94.1965 -47.2363 -94.1965 -3680.93 -4.4952 -47.2363 -4.4952 -2119.39 GPRESSURE: 2231 -3621.23 -93.9873 -44.5025 -96.7776 -3663.98 -3.34491 -49.8731 -4.09387 -2103.37 ENERGY: 2231 2590.8860 3628.1986 5660.3852 6.8206 -91558.3511 2786.2863 0.0000 0.0000 0.0000 -76885.7743 0.0000 -76885.7743 -76885.7743 0.0000 -3148.1034 -3129.5273 369451.9076 -3148.1034 -3129.5273 PRESSURE: 2232 -3628.85 -94.2203 -51.0523 -94.2203 -3657.3 -1.47053 -51.0523 -1.47053 -2098.04 GPRESSURE: 2232 -3618.61 -94.636 -46.9207 -98.0365 -3655.71 1.11418 -51.7918 -1.3442 -2094.96 ENERGY: 2232 2587.7392 3626.9271 5660.2900 6.9001 -91553.0451 2787.6082 0.0000 0.0000 0.0000 -76883.5804 0.0000 -76883.5804 -76883.5804 0.0000 -3128.0614 -3123.0935 369451.9076 -3128.0614 -3123.0935 LINE MINIMIZER BRACKET: DX 0.0005397 0.0010794 DU -1.08047 2.1939 DUDX -3264.45 -633.537 4651.85 PRESSURE: 2233 -3641.96 -94.1744 -47.6801 -94.1744 -3677.85 -4.14165 -47.6801 -4.14165 -2116.64 GPRESSURE: 2233 -3620.93 -94.0458 -44.7846 -96.9114 -3662.96 -2.81054 -50.0967 -3.76119 -2102.37 ENERGY: 2233 2590.3095 3627.9796 5660.3717 6.8286 -91557.7093 2786.4148 0.0000 0.0000 0.0000 -76885.8051 0.0000 -76885.8051 -76885.8051 0.0000 -3145.4814 -3128.7526 369451.9076 -3145.4814 -3128.7526 LINE MINIMIZER BRACKET: DX 0.000128249 0.00095115 DU -0.0307764 2.22468 DUDX -633.537 -7.58178 4651.85 PRESSURE: 2234 -3640.51 -94.1563 -48.0098 -94.1563 -3675.61 -3.86774 -48.0098 -3.86774 -2114.63 GPRESSURE: 2234 -3620.72 -94.087 -44.9956 -97.0059 -3662.22 -2.4048 -50.2619 -3.50633 -2101.62 ENERGY: 2234 2589.9172 3627.8290 5660.3620 6.8348 -91557.2430 2786.5150 0.0000 0.0000 0.0000 -76885.7849 0.0000 -76885.7849 -76885.7849 0.0000 -3143.5868 -3128.1878 369451.9076 -3143.5868 -3128.1878 LINE MINIMIZER BRACKET: DX 0.000128249 9.5115e-05 DU -0.0307764 0.0202031 DUDX -633.537 -7.58178 457.138 PRESSURE: 2235 -3641.83 -94.1682 -47.7072 -94.1682 -3677.62 -4.11245 -47.7072 -4.11245 -2116.43 GPRESSURE: 2235 -3620.93 -94.0457 -44.7998 -96.9163 -3662.89 -2.76791 -50.1073 -3.73349 -2102.28 ENERGY: 2235 2590.2689 3627.9641 5660.3707 6.8292 -91557.6643 2786.4247 0.0000 0.0000 0.0000 -76885.8067 0.0000 -76885.8067 -76885.8067 0.0000 -3145.2921 -3128.6981 369451.9076 -3145.2921 -3128.6981 LINE MINIMIZER BRACKET: DX 9.5115e-06 8.56035e-05 DU -0.00161378 0.0218169 DUDX -7.58178 38.904 457.138 PRESSURE: 2236 -3641.84 -94.1683 -47.7048 -94.1683 -3677.65 -4.11519 -47.7048 -4.11519 -2116.45 GPRESSURE: 2236 -3620.93 -94.0451 -44.7985 -96.9153 -3662.9 -2.77192 -50.1067 -3.73597 -2102.29 ENERGY: 2236 2590.2730 3627.9656 5660.3708 6.8292 -91557.6702 2786.4237 0.0000 0.0000 0.0000 -76885.8080 0.0000 -76885.8080 -76885.8080 0.0000 -3145.3126 -3128.7051 369451.9076 -3145.3126 -3128.7051 LINE MINIMIZER BRACKET: DX 8.56035e-06 9.5115e-07 DU -0.00292431 0.00131053 DUDX -7.58178 34.2527 38.904 PRESSURE: 2237 -3641.86 -94.168 -47.7007 -94.168 -3677.67 -4.11499 -47.7007 -4.11499 -2116.47 GPRESSURE: 2237 -3620.93 -94.0442 -44.7955 -96.9141 -3662.91 -2.77312 -50.104 -3.73586 -2102.3 ENERGY: 2237 2590.2766 3627.9670 5660.3709 6.8291 -91557.6773 2786.4228 0.0000 0.0000 0.0000 -76885.8109 0.0000 -76885.8109 -76885.8109 0.0000 -3145.3327 -3128.7131 369451.9076 -3145.3327 -3128.7131 LINE MINIMIZER BRACKET: DX 7.70432e-06 8.56035e-07 DU -0.00580578 0.00288147 DUDX -7.58178 30.0668 34.2527 PRESSURE: 2238 -3641.87 -94.1681 -47.6973 -94.1681 -3677.69 -4.11752 -47.6973 -4.11752 -2116.49 GPRESSURE: 2238 -3620.93 -94.0438 -44.793 -96.9133 -3662.91 -2.7768 -50.1018 -3.73818 -2102.31 ENERGY: 2238 2590.2799 3627.9683 5660.3710 6.8291 -91557.6810 2786.4220 0.0000 0.0000 0.0000 -76885.8109 0.0000 -76885.8109 -76885.8109 0.0000 -3145.3482 -3128.7177 369451.9076 -3145.3482 -3128.7177 LINE MINIMIZER BRACKET: DX 7.70432e-07 8.56035e-07 DU -3.11268e-05 0.00288147 DUDX 26.2974 30.0668 34.2527 PRESSURE: 2239 -3641.86 -94.168 -47.7007 -94.168 -3677.67 -4.11499 -47.7007 -4.11499 -2116.47 GPRESSURE: 2239 -3620.93 -94.0442 -44.7955 -96.9141 -3662.91 -2.77312 -50.104 -3.73585 -2102.3 ENERGY: 2239 2590.2766 3627.9670 5660.3709 6.8291 -91557.6773 2786.4228 0.0000 0.0000 0.0000 -76885.8109 0.0000 -76885.8109 -76885.8109 0.0000 -3145.3327 -3128.7131 369451.9076 -3145.3327 -3128.7131 LINE MINIMIZER REDUCING GRADIENT FROM 6762.89 TO 6.76289 PRESSURE: 2240 -3618.53 -93.6647 -48.5545 -93.6647 -3660.98 -6.25685 -48.5545 -6.25685 -2098.81 GPRESSURE: 2240 -3611.84 -94.6824 -44.5785 -97.7866 -3659.73 -4.87673 -49.9226 -6.72339 -2097.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240 2585.2646 3626.4703 5660.3172 6.8209 -91554.1995 2786.9221 0.0000 0.0000 0.0000 -76888.4044 0.0000 -76888.4044 -76888.4044 0.0000 -3126.1029 -3123.0574 369451.9076 -3126.1029 -3123.0574 PRESSURE: 2241 -3596.57 -93.193 -49.4995 -93.193 -3645.68 -8.31477 -49.4995 -8.31477 -2082.35 GPRESSURE: 2241 -3602.83 -95.3188 -44.4394 -98.6578 -3656.68 -6.9346 -49.8181 -9.67855 -2092.95 ENERGY: 2241 2581.2456 3625.2879 5660.2726 6.8142 -91550.8025 2787.5682 0.0000 0.0000 0.0000 -76889.6141 0.0000 -76889.6141 -76889.6141 0.0000 -3108.1975 -3117.4881 369451.9076 -3108.1975 -3117.4881 PRESSURE: 2242 -3556.52 -92.2995 -51.4282 -92.2995 -3618.81 -12.3405 -51.4282 -12.3405 -2052.82 GPRESSURE: 2242 -3584.82 -96.5458 -44.1385 -100.332 -3650.47 -11.0848 -49.5965 -15.6408 -2083.61 ENERGY: 2242 2576.1912 3623.8667 5660.2106 6.8054 -91543.9603 2789.3158 0.0000 0.0000 0.0000 -76887.5706 0.0000 -76887.5706 -76887.5706 0.0000 -3076.0469 -3106.2979 369451.9076 -3076.0469 -3106.2979 LINE MINIMIZER BRACKET: DX 0.000496361 0.000992722 DU -1.20967 2.04348 DUDX -3859.64 -947.061 4918.24 PRESSURE: 2243 -3589.9 -93.0519 -49.794 -93.0519 -3641.06 -8.93661 -49.794 -8.93661 -2077.4 GPRESSURE: 2243 -3599.98 -95.5237 -44.3879 -98.9303 -3655.66 -7.56595 -49.7783 -10.5902 -2091.49 ENERGY: 2243 2580.1850 3624.9805 5660.2604 6.8124 -91549.7080 2787.8028 0.0000 0.0000 0.0000 -76889.6670 0.0000 -76889.6670 -76889.6670 0.0000 -3102.7868 -3115.7091 369451.9076 -3102.7868 -3115.7091 LINE MINIMIZER BRACKET: DX 0.000156407 0.000836315 DU -0.0529576 2.09644 DUDX -947.061 -26.8186 4918.24 PRESSURE: 2244 -3586.42 -93.0081 -49.9544 -93.0081 -3638.65 -9.27898 -49.9544 -9.27898 -2074.83 GPRESSURE: 2244 -3598.48 -95.6607 -44.3638 -99.1065 -3655.12 -7.91322 -49.7607 -11.0893 -2090.73 ENERGY: 2244 2579.6584 3624.8289 5660.2542 6.8115 -91549.1424 2787.9344 0.0000 0.0000 0.0000 -76889.6550 0.0000 -76889.6550 -76889.6550 0.0000 -3099.9646 -3114.7774 369451.9076 -3099.9646 -3114.7774 LINE MINIMIZER BRACKET: DX 0.000156407 8.36315e-05 DU -0.0529576 0.0120261 DUDX -947.061 -26.8186 465.789 PRESSURE: 2245 -3589.56 -93.0385 -49.8132 -93.0385 -3640.82 -8.97442 -49.8132 -8.97442 -2077.15 GPRESSURE: 2245 -3599.84 -95.5278 -44.3886 -98.9392 -3655.6 -7.60495 -49.7798 -10.6433 -2091.43 ENERGY: 2245 2580.1310 3624.9649 5660.2598 6.8123 -91549.6573 2787.8157 0.0000 0.0000 0.0000 -76889.6735 0.0000 -76889.6735 -76889.6735 0.0000 -3102.5091 -3115.6223 369451.9076 -3102.5091 -3115.6223 LINE MINIMIZER BRACKET: DX 8.36315e-06 7.52684e-05 DU -0.00648008 0.0185062 DUDX -26.8186 22.3891 465.789 PRESSURE: 2246 -3589.59 -93.0394 -49.8103 -93.0394 -3640.84 -8.97075 -49.8103 -8.97075 -2077.18 GPRESSURE: 2246 -3599.85 -95.5271 -44.3875 -98.9378 -3655.61 -7.60117 -49.7787 -10.6384 -2091.43 ENERGY: 2246 2580.1364 3624.9665 5660.2598 6.8123 -91549.6611 2787.8144 0.0000 0.0000 0.0000 -76889.6717 0.0000 -76889.6717 -76889.6717 0.0000 -3102.5356 -3115.6297 369451.9076 -3102.5356 -3115.6297 LINE MINIMIZER BRACKET: DX 8.36315e-07 7.52684e-05 DU -0.00182155 0.0185062 DUDX 17.4784 22.3891 465.789 PRESSURE: 2247 -3589.56 -93.0385 -49.8132 -93.0385 -3640.82 -8.97442 -49.8132 -8.97442 -2077.15 GPRESSURE: 2247 -3599.84 -95.5278 -44.3886 -98.9392 -3655.6 -7.60495 -49.7798 -10.6433 -2091.43 ENERGY: 2247 2580.1310 3624.9649 5660.2598 6.8123 -91549.6573 2787.8157 0.0000 0.0000 0.0000 -76889.6735 0.0000 -76889.6735 -76889.6735 0.0000 -3102.5091 -3115.6223 369451.9076 -3102.5091 -3115.6223 LINE MINIMIZER REDUCING GRADIENT FROM 7678.43 TO 7.67843 PRESSURE: 2248 -3595.52 -92.9048 -51.7086 -92.9048 -3644.53 -8.1289 -51.7086 -8.1289 -2078.94 GPRESSURE: 2248 -3600.63 -95.1997 -46.152 -99.0247 -3652.27 -7.3972 -51.5886 -10.8467 -2090.83 ENERGY: 2248 2582.5702 3625.8884 5660.2030 6.7723 -91556.9536 2789.1836 0.0000 0.0000 0.0000 -76892.3361 0.0000 -76892.3361 -76892.3361 0.0000 -3106.3271 -3114.5766 369451.9076 -3106.3271 -3114.5766 PRESSURE: 2249 -3603.06 -92.7876 -53.6004 -92.7876 -3649.98 -7.27743 -53.6004 -7.27743 -2082.08 GPRESSURE: 2249 -3601.54 -94.8479 -47.8925 -99.0746 -3649.21 -7.21139 -53.3671 -11.0929 -2090.32 ENERGY: 2249 2586.1614 3627.1860 5660.1583 6.7407 -91564.3851 2790.7096 0.0000 0.0000 0.0000 -76893.4292 0.0000 -76893.4292 -76893.4292 0.0000 -3111.7084 -3113.6880 369451.9076 -3111.7084 -3113.6880 PRESSURE: 2250 -3622.67 -92.5733 -57.5351 -92.5733 -3665.18 -5.40244 -57.5351 -5.40244 -2092.44 GPRESSURE: 2250 -3603.44 -94.0377 -51.4307 -99.0767 -3642.97 -6.77189 -57.0193 -11.5523 -2089.51 TIMING: 2250 CPU: 312.228, 0.139691/step Wall: 312.228, 0.139691/step, 0.0679054 hours remaining, 2582.593750 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: 2250 2596.8156 3630.9047 5660.1052 6.7022 -91579.2853 2794.2532 0.0000 0.0000 0.0000 -76890.5044 0.0000 -76890.5044 -76890.5044 0.0000 -3126.7644 -3111.9763 369451.9076 -3126.7644 -3111.9763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 LINE MINIMIZER BRACKET: DX 0.000464344 0.000928689 DU -1.09312 2.92476 DUDX -4059.35 -423.785 6915.33 WRITING COORDINATES TO DCD FILE AT STEP 2250 WRITING COORDINATES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART COORDINATES The last position output (seq=2250) takes 0.009 seconds, 2585.727 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251 -3604.79 -92.7645 -53.9869 -92.7645 -3651.21 -7.09814 -53.9869 -7.09814 -2082.89 GPRESSURE: 2251 -3601.75 -94.7738 -48.2462 -99.0803 -3648.56 -7.16992 -53.7306 -11.1377 -2090.25 ENERGY: 2251 2587.0181 3627.4905 5660.1509 6.7353 -91565.8802 2791.0341 0.0000 0.0000 0.0000 -76893.4513 0.0000 -76893.4513 -76893.4513 0.0000 -3112.9641 -3113.5208 369451.9076 -3112.9641 -3113.5208 LINE MINIMIZER BRACKET: DX 9.28689e-05 0.00083582 DU -0.0220993 2.94686 DUDX -423.785 305.342 6915.33 PRESSURE: 2252 -3604.31 -92.7647 -53.8778 -92.7647 -3650.88 -7.13699 -53.8778 -7.13699 -2082.67 GPRESSURE: 2252 -3601.7 -94.7887 -48.1463 -99.0725 -3648.76 -7.17037 -53.6286 -11.1131 -2090.28 ENERGY: 2252 2586.7727 3627.4034 5660.1529 6.7368 -91565.4720 2790.9422 0.0000 0.0000 0.0000 -76893.4639 0.0000 -76893.4639 -76893.4639 0.0000 -3112.6180 -3113.5803 369451.9076 -3112.6180 -3113.5803 LINE MINIMIZER BRACKET: DX 6.67723e-05 2.60966e-05 DU -0.0347593 0.0126601 DUDX -423.785 100.38 305.342 PRESSURE: 2253 -3604.18 -92.7679 -53.852 -92.7679 -3650.79 -7.15033 -53.852 -7.15033 -2082.61 GPRESSURE: 2253 -3601.69 -94.796 -48.1236 -99.0737 -3648.81 -7.17412 -53.6046 -11.1102 -2090.28 ENERGY: 2253 2586.7105 3627.3813 5660.1534 6.7372 -91565.3656 2790.9188 0.0000 0.0000 0.0000 -76893.4644 0.0000 -76893.4644 -76893.4644 0.0000 -3112.5281 -3113.5937 369451.9076 -3112.5281 -3113.5937 LINE MINIMIZER BRACKET: DX 6.00951e-05 6.67723e-06 DU -0.0352023 0.000442934 DUDX -423.785 47.9433 100.38 PRESSURE: 2254 -3604.08 -92.7738 -53.8242 -92.7738 -3650.71 -7.15969 -53.8242 -7.15969 -2082.56 GPRESSURE: 2254 -3601.68 -94.8054 -48.0973 -99.0778 -3648.85 -7.17458 -53.5782 -11.1049 -2090.29 ENERGY: 2254 2586.6547 3627.3615 5660.1539 6.7375 -91565.2719 2790.8978 0.0000 0.0000 0.0000 -76893.4665 0.0000 -76893.4665 -76893.4665 0.0000 -3112.4496 -3113.6078 369451.9076 -3112.4496 -3113.6078 LINE MINIMIZER BRACKET: DX 5.40855e-05 6.00951e-06 DU -0.0373275 0.00212521 DUDX -423.785 0.699386 47.9433 LINE MINIMIZER REDUCING GRADIENT FROM 6588.73 TO 6.58873 PRESSURE: 2255 -3615.11 -94.4298 -54.0571 -94.4298 -3662 -6.62869 -54.0571 -6.62869 -2089.99 GPRESSURE: 2255 -3601.2 -95.1085 -49.8816 -99.1163 -3649.61 -6.51856 -54.9562 -10.5443 -2088.98 ENERGY: 2255 2591.4151 3629.1228 5660.1073 6.7091 -91575.9600 2792.6038 0.0000 0.0000 0.0000 -76896.0018 0.0000 -76896.0018 -76896.0018 0.0000 -3122.3656 -3113.2605 369451.9076 -3122.3656 -3113.2605 PRESSURE: 2256 -3627.47 -96.0827 -54.2225 -96.0827 -3674.51 -6.00713 -54.2225 -6.00713 -2098.56 GPRESSURE: 2256 -3600.75 -95.3938 -51.5706 -99.1225 -3650.31 -5.80967 -56.2387 -9.93127 -2087.7 ENERGY: 2256 2597.2929 3631.2551 5660.0739 6.6922 -91586.6235 2794.4322 0.0000 0.0000 0.0000 -76896.8772 0.0000 -76896.8772 -76896.8772 0.0000 -3133.5128 -3112.9203 369451.9076 -3133.5128 -3112.9203 PRESSURE: 2257 -3656.02 -99.5425 -54.6367 -99.5425 -3703.38 -4.65634 -54.6367 -4.65634 -2119.13 GPRESSURE: 2257 -3599.8 -96.0546 -54.94 -99.2289 -3651.75 -4.37904 -58.7904 -8.71904 -2085.25 ENERGY: 2257 2612.4056 3636.6349 5660.0461 6.6927 -91607.8954 2798.4687 0.0000 0.0000 0.0000 -76893.6474 0.0000 -76893.6474 -76893.6474 0.0000 -3159.5112 -3112.2677 369451.9076 -3159.5112 -3112.2677 LINE MINIMIZER BRACKET: DX 0.00049919 0.00099838 DU -0.8754 3.22982 DUDX -3342.59 -87.727 6456.45 PRESSURE: 2258 -3630.08 -96.4223 -54.2656 -96.4223 -3677.1 -5.89575 -54.2656 -5.89575 -2100.4 GPRESSURE: 2258 -3600.64 -95.4576 -51.9159 -99.1306 -3650.39 -5.6849 -56.5016 -9.82498 -2087.44 ENERGY: 2258 2598.6026 3631.7262 5660.0687 6.6902 -91588.7275 2794.8128 0.0000 0.0000 0.0000 -76896.8269 0.0000 -76896.8269 -76896.8269 0.0000 -3135.8628 -3112.8254 369451.9076 -3135.8628 -3112.8254 LINE MINIMIZER BRACKET: DX 0.00049919 9.9838e-05 DU -0.8754 0.0503041 DUDX -3342.59 -87.727 564.406 PRESSURE: 2259 -3627.73 -96.1098 -54.2306 -96.1098 -3674.77 -5.99712 -54.2306 -5.99712 -2098.74 GPRESSURE: 2259 -3600.74 -95.3933 -51.6089 -99.117 -3650.32 -5.79861 -56.2689 -9.92166 -2087.67 ENERGY: 2259 2597.4218 3631.3016 5660.0733 6.6920 -91586.8338 2794.4700 0.0000 0.0000 0.0000 -76896.8751 0.0000 -76896.8751 -76896.8751 0.0000 -3133.7454 -3112.9106 369451.9076 -3133.7454 -3112.9106 LINE MINIMIZER BRACKET: DX 0.00049919 9.9838e-06 DU -0.8754 0.0021714 DUDX -3342.59 -87.727 -22.5437 PRESSURE: 2260 -3627.47 -96.0827 -54.2225 -96.0827 -3674.51 -6.00712 -54.2225 -6.00712 -2098.56 GPRESSURE: 2260 -3600.75 -95.3938 -51.5706 -99.1225 -3650.31 -5.80967 -56.2387 -9.93127 -2087.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260 2597.2929 3631.2551 5660.0739 6.6922 -91586.6235 2794.4322 0.0000 0.0000 0.0000 -76896.8772 0.0000 -76896.8772 -76896.8772 0.0000 -3133.5128 -3112.9203 369451.9076 -3133.5128 -3112.9203 LINE MINIMIZER REDUCING GRADIENT FROM 6047.69 TO 6.04769 PRESSURE: 2261 -3619.08 -95.7755 -52.0149 -95.7755 -3666.35 -5.83505 -52.0149 -5.83505 -2092.73 GPRESSURE: 2261 -3601.94 -94.914 -50.8701 -97.3035 -3651.67 -5.25718 -54.4796 -9.29856 -2085.98 ENERGY: 2261 2594.2653 3631.3741 5660.0265 6.6939 -91587.6798 2795.9972 0.0000 0.0000 0.0000 -76899.3228 0.0000 -76899.3228 -76899.3228 0.0000 -3126.0540 -3113.1961 369451.9076 -3126.0540 -3113.1961 PRESSURE: 2262 -3611.93 -95.545 -49.7499 -95.545 -3659.34 -5.61532 -49.7499 -5.61532 -2087.87 GPRESSURE: 2262 -3603.23 -94.518 -50.0894 -95.5632 -3653.06 -4.67987 -52.6442 -8.6442 -2084.24 ENERGY: 2262 2592.1287 3631.8444 5659.9888 6.7000 -91588.7338 2797.6689 0.0000 0.0000 0.0000 -76900.4030 0.0000 -76900.4030 -76900.4030 0.0000 -3119.7134 -3113.5095 369451.9076 -3119.7134 -3113.5095 PRESSURE: 2263 -3601.34 -94.9402 -45.2667 -94.9402 -3648.8 -5.20627 -45.2667 -5.20627 -2081.45 GPRESSURE: 2263 -3606.1 -93.6011 -48.506 -91.9522 -3655.97 -3.61757 -48.9497 -7.45495 -2081.09 ENERGY: 2263 2590.5281 3633.8387 5659.9426 6.7254 -91590.9779 2801.3432 0.0000 0.0000 0.0000 -76898.5999 0.0000 -76898.5999 -76898.5999 0.0000 -3110.5279 -3114.3860 369451.9076 -3110.5279 -3114.3860 LINE MINIMIZER BRACKET: DX 0.000519077 0.00103815 DU -1.08018 1.80314 DUDX -3442.76 -834.027 4403.76 PRESSURE: 2264 -3609.84 -95.4143 -49.0173 -95.4143 -3657.34 -5.56994 -49.0173 -5.56994 -2086.54 GPRESSURE: 2264 -3603.64 -94.3345 -49.8337 -94.9457 -3653.54 -4.52303 -52.0467 -8.46459 -2083.71 ENERGY: 2264 2591.6269 3632.0724 5659.9786 6.7029 -91589.0859 2798.2346 0.0000 0.0000 0.0000 -76900.4704 0.0000 -76900.4704 -76900.4704 0.0000 -3117.9073 -3113.6298 369451.9076 -3117.9073 -3113.6298 LINE MINIMIZER BRACKET: DX 0.000168394 0.000869759 DU -0.0674176 1.87056 DUDX -834.027 13.5375 4403.76 PRESSURE: 2265 -3610.03 -95.425 -49.082 -95.425 -3657.55 -5.58033 -49.082 -5.58033 -2086.68 GPRESSURE: 2265 -3603.59 -94.3503 -49.8503 -95.0047 -3653.5 -4.54405 -52.0978 -8.48906 -2083.78 ENERGY: 2265 2591.6728 3632.0480 5659.9796 6.7026 -91589.0568 2798.1775 0.0000 0.0000 0.0000 -76900.4763 0.0000 -76900.4763 -76900.4763 0.0000 -3118.0890 -3113.6239 369451.9076 -3118.0890 -3113.6239 LINE MINIMIZER BRACKET: DX 0.000151555 1.68394e-05 DU -0.0732419 0.00582437 DUDX -834.027 -71.2362 13.5375 PRESSURE: 2266 -3610.02 -95.422 -49.0764 -95.422 -3657.53 -5.57924 -49.0764 -5.57924 -2086.67 GPRESSURE: 2266 -3603.6 -94.3471 -49.8494 -94.9967 -3653.51 -4.54168 -52.0933 -8.48642 -2083.77 ENERGY: 2266 2591.6682 3632.0504 5659.9795 6.7026 -91589.0621 2798.1832 0.0000 0.0000 0.0000 -76900.4782 0.0000 -76900.4782 -76900.4782 0.0000 -3118.0734 -3113.6270 369451.9076 -3118.0734 -3113.6270 LINE MINIMIZER BRACKET: DX 1.68394e-06 1.51555e-05 DU -0.00195439 0.00777876 DUDX -71.2362 -62.7431 13.5375 PRESSURE: 2267 -3610 -95.4239 -49.0705 -95.4239 -3657.52 -5.58036 -49.0705 -5.58036 -2086.65 GPRESSURE: 2267 -3603.6 -94.3485 -49.8478 -94.9942 -3653.52 -4.54193 -52.0886 -8.48615 -2083.76 ENERGY: 2267 2591.6640 3632.0526 5659.9794 6.7026 -91589.0663 2798.1883 0.0000 0.0000 0.0000 -76900.4793 0.0000 -76900.4793 -76900.4793 0.0000 -3118.0586 -3113.6293 369451.9076 -3118.0586 -3113.6293 LINE MINIMIZER BRACKET: DX 1.51555e-06 1.36399e-05 DU -0.00106708 0.00884584 DUDX -62.7431 -55.0991 13.5375 PRESSURE: 2268 -3609.99 -95.424 -49.0665 -95.424 -3657.51 -5.57912 -49.0665 -5.57912 -2086.64 GPRESSURE: 2268 -3603.61 -94.3482 -49.8476 -94.9905 -3653.53 -4.53976 -52.0855 -8.48365 -2083.76 ENERGY: 2268 2591.6603 3632.0546 5659.9793 6.7027 -91589.0698 2798.1929 0.0000 0.0000 0.0000 -76900.4800 0.0000 -76900.4800 -76900.4800 0.0000 -3118.0451 -3113.6309 369451.9076 -3118.0451 -3113.6309 LINE MINIMIZER BRACKET: DX 1.36399e-06 1.22759e-05 DU -0.000748022 0.00959386 DUDX -55.0991 -48.2411 13.5375 PRESSURE: 2269 -3609.97 -95.4242 -49.0623 -95.4242 -3657.49 -5.57823 -49.0623 -5.57823 -2086.63 GPRESSURE: 2269 -3603.61 -94.348 -49.8471 -94.9869 -3653.53 -4.53803 -52.0824 -8.48179 -2083.75 ENERGY: 2269 2591.6569 3632.0563 5659.9793 6.7027 -91589.0729 2798.1971 0.0000 0.0000 0.0000 -76900.4806 0.0000 -76900.4806 -76900.4806 0.0000 -3118.0328 -3113.6323 369451.9076 -3118.0328 -3113.6323 LINE MINIMIZER BRACKET: DX 1.22759e-06 1.10483e-05 DU -0.000522875 0.0101167 DUDX -48.2411 -42.0673 13.5375 PRESSURE: 2270 -3609.96 -95.4246 -49.058 -95.4246 -3657.48 -5.57718 -49.058 -5.57718 -2086.63 GPRESSURE: 2270 -3603.62 -94.3482 -49.8461 -94.984 -3653.53 -4.53633 -52.0792 -8.4798 -2083.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270 2591.6539 3632.0579 5659.9792 6.7027 -91589.0767 2798.2009 0.0000 0.0000 0.0000 -76900.4821 0.0000 -76900.4821 -76900.4821 0.0000 -3118.0229 -3113.6347 369451.9076 -3118.0229 -3113.6347 LINE MINIMIZER BRACKET: DX 1.10483e-06 9.9435e-06 DU -0.00151358 0.0116303 DUDX -42.0673 -36.5398 13.5375 PRESSURE: 2271 -3609.95 -95.4202 -49.0516 -95.4202 -3657.46 -5.57648 -49.0516 -5.57648 -2086.62 GPRESSURE: 2271 -3603.62 -94.3437 -49.8423 -94.9769 -3653.53 -4.53509 -52.0737 -8.47819 -2083.75 ENERGY: 2271 2591.6512 3632.0594 5659.9792 6.7027 -91589.0769 2798.2042 0.0000 0.0000 0.0000 -76900.4803 0.0000 -76900.4803 -76900.4803 0.0000 -3118.0106 -3113.6335 369451.9076 -3118.0106 -3113.6335 LINE MINIMIZER BRACKET: DX 1.10483e-06 9.9435e-07 DU -0.00151358 0.00180893 DUDX -42.0673 -36.5398 -31.5438 PRESSURE: 2272 -3609.96 -95.4246 -49.058 -95.4246 -3657.48 -5.57718 -49.058 -5.57718 -2086.63 GPRESSURE: 2272 -3603.62 -94.3482 -49.8461 -94.984 -3653.53 -4.53633 -52.0792 -8.4798 -2083.75 ENERGY: 2272 2591.6539 3632.0579 5659.9792 6.7027 -91589.0767 2798.2009 0.0000 0.0000 0.0000 -76900.4821 0.0000 -76900.4821 -76900.4821 0.0000 -3118.0229 -3113.6347 369451.9076 -3118.0229 -3113.6347 LINE MINIMIZER REDUCING GRADIENT FROM 6899.56 TO 6.89956 PRESSURE: 2273 -3597.13 -93.174 -49.3937 -93.174 -3637 -4.60265 -49.3937 -4.60265 -2071.39 GPRESSURE: 2273 -3605.91 -93.3547 -50.651 -92.3566 -3645.59 -3.54251 -52.4042 -7.12061 -2077.45 ENERGY: 2273 2586.0129 3631.3499 5659.9179 6.7129 -91586.6523 2799.6692 0.0000 0.0000 0.0000 -76902.9896 0.0000 -76902.9896 -76902.9896 0.0000 -3101.8408 -3109.6503 369451.9076 -3101.8408 -3109.6503 PRESSURE: 2274 -3585.61 -90.8542 -49.6818 -90.8542 -3617.89 -3.57552 -49.6818 -3.57552 -2057.33 GPRESSURE: 2274 -3608.2 -92.2969 -51.3911 -89.653 -3637.73 -2.51683 -52.6597 -5.73398 -2071.21 ENERGY: 2274 2581.5727 3630.9692 5659.8654 6.7248 -91584.2260 2801.2630 0.0000 0.0000 0.0000 -76903.8310 0.0000 -76903.8310 -76903.8310 0.0000 -3086.9397 -3105.7165 369451.9076 -3086.9397 -3105.7165 PRESSURE: 2275 -3566.91 -86.0283 -50.4487 -86.0283 -3583.78 -1.52593 -50.4487 -1.52593 -2032.56 GPRESSURE: 2275 -3613.23 -89.9924 -52.9788 -84.0544 -3622.31 -0.504862 -53.286 -3.05024 -2058.76 ENERGY: 2275 2576.3035 3631.1898 5659.7866 6.7540 -91579.4727 2804.8424 0.0000 0.0000 0.0000 -76900.5965 0.0000 -76900.5965 -76900.5965 0.0000 -3061.0792 -3098.0992 369451.9076 -3061.0792 -3098.0992 LINE MINIMIZER BRACKET: DX 0.000480128 0.000960256 DU -0.841357 3.23442 DUDX -3464.72 -20.4906 6911.79 PRESSURE: 2276 -3583.48 -90.3844 -49.7495 -90.3844 -3614.23 -3.37012 -49.7495 -3.37012 -2054.63 GPRESSURE: 2276 -3608.69 -92.0808 -51.5455 -89.1069 -3636.18 -2.30967 -52.7202 -5.45923 -2069.95 ENERGY: 2276 2580.8289 3630.9323 5659.8560 6.7274 -91583.7429 2801.5972 0.0000 0.0000 0.0000 -76903.8012 0.0000 -76903.8012 -76903.8012 0.0000 -3084.1155 -3104.9384 369451.9076 -3084.1155 -3104.9384 LINE MINIMIZER BRACKET: DX 0.000480128 9.60256e-05 DU -0.841357 0.0297629 DUDX -3464.72 -20.4906 670.162 PRESSURE: 2277 -3585.4 -90.8071 -49.6907 -90.8071 -3617.52 -3.56316 -49.6907 -3.56316 -2057.06 GPRESSURE: 2277 -3608.26 -92.275 -51.4087 -89.5984 -3637.58 -2.50374 -52.6681 -5.71483 -2071.09 ENERGY: 2277 2581.4961 3630.9649 5659.8645 6.7251 -91584.1813 2801.2962 0.0000 0.0000 0.0000 -76903.8346 0.0000 -76903.8346 -76903.8346 0.0000 -3086.6588 -3105.6424 369451.9076 -3086.6588 -3105.6424 LINE MINIMIZER BRACKET: DX 9.60256e-06 8.6423e-05 DU -0.00365615 0.033419 DUDX -20.4906 48.5884 670.162 PRESSURE: 2278 -3585.42 -90.8116 -49.6902 -90.8116 -3617.56 -3.5646 -49.6902 -3.5646 -2057.08 GPRESSURE: 2278 -3608.25 -92.277 -51.4073 -89.6038 -3637.6 -2.50518 -52.6677 -5.71691 -2071.1 ENERGY: 2278 2581.5037 3630.9653 5659.8645 6.7250 -91584.1866 2801.2929 0.0000 0.0000 0.0000 -76903.8351 0.0000 -76903.8351 -76903.8351 0.0000 -3086.6877 -3105.6507 369451.9076 -3086.6877 -3105.6507 LINE MINIMIZER BRACKET: DX 8.6423e-06 9.60256e-07 DU -0.00416489 0.000508743 DUDX -20.4906 41.6802 48.5884 PRESSURE: 2279 -3585.44 -90.8164 -49.6901 -90.8164 -3617.59 -3.56467 -49.6901 -3.56467 -2057.11 GPRESSURE: 2279 -3608.25 -92.2796 -51.4064 -89.6093 -3637.61 -2.50524 -52.6676 -5.71759 -2071.11 ENERGY: 2279 2581.5106 3630.9657 5659.8646 6.7250 -91584.1901 2801.2899 0.0000 0.0000 0.0000 -76903.8342 0.0000 -76903.8342 -76903.8342 0.0000 -3086.7124 -3105.6568 369451.9076 -3086.7124 -3105.6568 LINE MINIMIZER BRACKET: DX 8.6423e-07 9.60256e-07 DU -0.000894549 0.000508743 DUDX 35.4708 41.6802 48.5884 PRESSURE: 2280 -3585.42 -90.8116 -49.6902 -90.8116 -3617.56 -3.5646 -49.6902 -3.5646 -2057.08 GPRESSURE: 2280 -3608.25 -92.277 -51.4073 -89.6038 -3637.6 -2.50519 -52.6677 -5.71691 -2071.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280 2581.5037 3630.9653 5659.8645 6.7250 -91584.1866 2801.2929 0.0000 0.0000 0.0000 -76903.8351 0.0000 -76903.8351 -76903.8351 0.0000 -3086.6877 -3105.6507 369451.9076 -3086.6877 -3105.6507 LINE MINIMIZER REDUCING GRADIENT FROM 7486.51 TO 7.48651 PRESSURE: 2281 -3582 -89.4922 -49.4816 -89.4922 -3617.81 -5.3234 -49.4816 -5.3234 -2053.93 GPRESSURE: 2281 -3603.41 -92.2435 -50.9613 -88.0388 -3635.53 -4.2088 -52.6037 -7.01826 -2067.4 ENERGY: 2281 2581.2863 3630.6689 5659.8052 6.7394 -91587.8104 2802.6343 0.0000 0.0000 0.0000 -76906.6761 0.0000 -76906.6761 -76906.6761 0.0000 -3084.5809 -3102.1123 369451.9076 -3084.5809 -3102.1123 PRESSURE: 2282 -3579.93 -88.1786 -49.3221 -88.1786 -3619.47 -7.09472 -49.3221 -7.09472 -2052.08 GPRESSURE: 2282 -3598.49 -92.2283 -50.5254 -86.485 -3633.49 -5.95025 -52.5489 -8.35315 -2063.77 ENERGY: 2282 2581.8984 3630.6359 5659.7560 6.7603 -91591.4474 2804.1149 0.0000 0.0000 0.0000 -76908.2819 0.0000 -76908.2819 -76908.2819 0.0000 -3083.8278 -3098.5842 369451.9076 -3083.8278 -3098.5842 PRESSURE: 2283 -3580.12 -85.5757 -48.9912 -85.5757 -3626.96 -10.667 -48.9912 -10.667 -2052.08 GPRESSURE: 2283 -3588.71 -92.238 -49.5328 -83.4237 -3629.47 -9.52449 -52.3082 -11.1362 -2056.49 ENERGY: 2283 2585.6270 3631.3603 5659.6882 6.8218 -91598.7801 2807.5130 0.0000 0.0000 0.0000 -76907.7698 0.0000 -76907.7698 -76907.7698 0.0000 -3086.3874 -3091.5547 369451.9076 -3086.3874 -3091.5547 LINE MINIMIZER BRACKET: DX 0.000456247 0.000912495 DU -1.60576 0.512097 DUDX -4793.05 -2083.17 3403.05 PRESSURE: 2284 -3579.34 -87.1525 -49.1559 -87.1525 -3621.75 -8.48248 -49.1559 -8.48248 -2051.5 GPRESSURE: 2284 -3594.65 -92.2254 -50.1196 -85.2755 -3631.91 -7.32779 -52.4406 -9.40944 -2060.92 ENERGY: 2284 2582.9670 3630.7954 5659.7244 6.7813 -91594.3350 2805.3823 0.0000 0.0000 0.0000 -76908.6846 0.0000 -76908.6846 -76908.6846 0.0000 -3084.1994 -3095.8247 369451.9076 -3084.1994 -3095.8247 LINE MINIMIZER BRACKET: DX 0.00035942 0.000553075 DU -0.402672 0.914769 DUDX -2083.17 65.5088 3403.05 PRESSURE: 2285 -3579.38 -87.2508 -49.164 -87.2508 -3621.49 -8.34339 -49.164 -8.34339 -2051.53 GPRESSURE: 2285 -3595.05 -92.2215 -50.1518 -85.394 -3632.08 -7.1883 -52.4443 -9.30219 -2061.2 ENERGY: 2285 2582.8368 3630.7721 5659.7273 6.7791 -91594.0566 2805.2514 0.0000 0.0000 0.0000 -76908.6900 0.0000 -76908.6900 -76908.6900 0.0000 -3084.1359 -3096.1118 369451.9076 -3084.1359 -3096.1118 LINE MINIMIZER BRACKET: DX 0.000323478 3.5942e-05 DU -0.408105 0.00543283 DUDX -2083.17 -150.24 65.5088 PRESSURE: 2286 -3579.37 -87.2216 -49.1682 -87.2216 -3621.56 -8.37557 -49.1682 -8.37557 -2051.53 GPRESSURE: 2286 -3594.95 -92.2174 -50.15 -85.3599 -3632.04 -7.22112 -52.4495 -9.32599 -2061.14 ENERGY: 2286 2582.8687 3630.7777 5659.7266 6.7796 -91594.1299 2805.2839 0.0000 0.0000 0.0000 -76908.6932 0.0000 -76908.6932 -76908.6932 0.0000 -3084.1550 -3096.0442 369451.9076 -3084.1550 -3096.0442 LINE MINIMIZER BRACKET: DX 8.95822e-06 2.69838e-05 DU -0.00325592 0.00868875 DUDX -150.24 -96.4909 65.5088 PRESSURE: 2287 -3579.37 -87.2141 -49.1678 -87.2141 -3621.59 -8.38398 -49.1678 -8.38398 -2051.53 GPRESSURE: 2287 -3594.92 -92.2191 -50.1476 -85.3501 -3632.03 -7.23002 -52.4496 -9.33169 -2061.12 ENERGY: 2287 2582.8799 3630.7797 5659.7264 6.7798 -91594.1576 2805.2953 0.0000 0.0000 0.0000 -76908.6966 0.0000 -76908.6966 -76908.6966 0.0000 -3084.1642 -3096.0231 369451.9076 -3084.1642 -3096.0231 LINE MINIMIZER BRACKET: DX 3.11081e-06 2.3873e-05 DU -0.00331106 0.0119998 DUDX -96.4909 -77.8448 65.5088 PRESSURE: 2288 -3579.36 -87.2097 -49.1661 -87.2097 -3621.61 -8.39424 -49.1661 -8.39424 -2051.53 GPRESSURE: 2288 -3594.89 -92.2218 -50.1444 -85.3444 -3632.02 -7.24008 -52.448 -9.33985 -2061.1 ENERGY: 2288 2582.8885 3630.7813 5659.7262 6.7800 -91594.1736 2805.3039 0.0000 0.0000 0.0000 -76908.6937 0.0000 -76908.6937 -76908.6937 0.0000 -3084.1657 -3096.0015 369451.9076 -3084.1657 -3096.0015 LINE MINIMIZER BRACKET: DX 3.11081e-06 2.3873e-06 DU -0.00331106 0.00281312 DUDX -96.4909 -77.8448 -63.5479 PRESSURE: 2289 -3579.37 -87.2141 -49.1678 -87.2141 -3621.59 -8.38398 -49.1678 -8.38398 -2051.53 GPRESSURE: 2289 -3594.92 -92.2191 -50.1476 -85.3501 -3632.03 -7.23002 -52.4496 -9.33169 -2061.12 ENERGY: 2289 2582.8799 3630.7797 5659.7264 6.7798 -91594.1576 2805.2953 0.0000 0.0000 0.0000 -76908.6966 0.0000 -76908.6966 -76908.6966 0.0000 -3084.1642 -3096.0231 369451.9076 -3084.1642 -3096.0231 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7759.75 TO 7.75975 PRESSURE: 2290 -3728.21 -104.891 -51.3231 -104.891 -3705.16 11.6918 -51.3231 11.6918 -2171.86 GPRESSURE: 2290 -3645.64 -99.4951 -50.4595 -95.8502 -3655.54 13.8369 -50.7823 11.1774 -2120.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290 2662.1372 3644.3448 5659.5913 6.7339 -91647.7098 2805.8233 0.0000 0.0000 0.0000 -76869.0793 0.0000 -76869.0793 -76869.0793 0.0000 -3201.7436 -3140.4416 369451.9076 -3201.7436 -3140.4416 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 39.6173 DUDX -7759.75 -7759.75 27095.8 PRESSURE: 2291 -3610.64 -91.0852 -49.8238 -91.0852 -3638.28 -4.0314 -49.8238 -4.0314 -2076.55 GPRESSURE: 2291 -3605.5 -93.868 -50.3677 -87.7141 -3636.73 -2.57184 -52.2413 -4.79956 -2073.43 ENERGY: 2291 2590.9840 3631.2283 5659.6556 6.7626 -91606.0788 2805.2121 0.0000 0.0000 0.0000 -76912.2361 0.0000 -76912.2361 -76912.2361 0.0000 -3108.4907 -3105.2190 369451.9076 -3108.4907 -3105.2190 LINE MINIMIZER BRACKET: DX 0.000911658 0.00318434 DU -3.53957 43.1569 DUDX -7759.75 2.69071 27095.8 LINE MINIMIZER REDUCING GRADIENT FROM 5921.03 TO 5.92103 PRESSURE: 2292 -3611.47 -91.6415 -50.818 -91.6415 -3641.33 -6.39732 -50.818 -6.39732 -2075.02 GPRESSURE: 2292 -3601.09 -94.4427 -50.1705 -89.3053 -3636.37 -4.83616 -52.518 -7.24567 -2070.41 ENERGY: 2292 2592.1479 3630.5740 5659.6232 6.7506 -91608.8417 2804.8281 0.0000 0.0000 0.0000 -76914.9179 0.0000 -76914.9179 -76914.9179 0.0000 -3109.2714 -3102.6226 369451.9076 -3109.2714 -3102.6226 PRESSURE: 2293 -3612.53 -92.1828 -51.8056 -92.1828 -3644.61 -8.73876 -51.8056 -8.73876 -2073.65 GPRESSURE: 2293 -3596.74 -94.9939 -49.9674 -90.8745 -3636.01 -7.08475 -52.7878 -9.67399 -2067.38 ENERGY: 2293 2594.2211 3630.3097 5659.5977 6.7413 -91611.5462 2804.4988 0.0000 0.0000 0.0000 -76916.1776 0.0000 -76916.1776 -76916.1776 0.0000 -3110.2639 -3100.0431 369451.9076 -3110.2639 -3100.0431 PRESSURE: 2294 -3615.58 -93.1934 -53.6858 -93.1934 -3651.96 -13.4614 -53.6858 -13.4614 -2071.83 GPRESSURE: 2294 -3588.35 -96.0085 -49.4663 -93.9193 -3635.47 -11.6388 -53.2331 -14.5981 -2061.71 ENERGY: 2294 2601.0962 3630.9513 5659.5670 6.7305 -91617.0100 2804.0035 0.0000 0.0000 0.0000 -76914.6614 0.0000 -76914.6614 -76914.6614 0.0000 -3113.1251 -3095.1734 369451.9076 -3113.1251 -3095.1734 LINE MINIMIZER BRACKET: DX 0.000564601 0.0011292 DU -1.25973 1.51621 DUDX -3504.04 -1087.35 3745.33 PRESSURE: 2295 -3613.1 -92.4236 -52.247 -92.4236 -3646.13 -9.8034 -52.247 -9.8034 -2073.15 GPRESSURE: 2295 -3594.81 -95.2371 -49.8757 -91.5712 -3635.84 -8.11083 -52.9078 -10.7804 -2066.07 ENERGY: 2295 2595.4433 3630.3178 5659.5885 6.7380 -91612.7512 2804.3691 0.0000 0.0000 0.0000 -76916.2946 0.0000 -76916.2946 -76916.2946 0.0000 -3110.7909 -3098.9091 369451.9076 -3110.7909 -3098.9091 LINE MINIMIZER BRACKET: DX 0.000252634 0.000876569 DU -0.116983 1.63319 DUDX -1087.35 -6.02873 3745.33 PRESSURE: 2296 -3613.34 -92.493 -52.388 -92.493 -3646.69 -10.1675 -52.388 -10.1675 -2073 GPRESSURE: 2296 -3594.18 -95.3075 -49.8311 -91.799 -3635.81 -8.46095 -52.9372 -11.1598 -2065.64 ENERGY: 2296 2595.9099 3630.3388 5659.5856 6.7369 -91613.1912 2804.3267 0.0000 0.0000 0.0000 -76916.2932 0.0000 -76916.2932 -76916.2932 0.0000 -3111.0095 -3098.5420 369451.9076 -3111.0095 -3098.5420 LINE MINIMIZER BRACKET: DX 0.000252634 8.76569e-05 DU -0.116983 0.00138329 DUDX -1087.35 -6.02873 369.128 PRESSURE: 2297 -3613.13 -92.4341 -52.2646 -92.4341 -3646.21 -9.85471 -52.2646 -9.85471 -2073.13 GPRESSURE: 2297 -3594.73 -95.2478 -49.8676 -91.6035 -3635.84 -8.16038 -52.9099 -10.8337 -2066.02 ENERGY: 2297 2595.5065 3630.3201 5659.5881 6.7378 -91612.8166 2804.3632 0.0000 0.0000 0.0000 -76916.3009 0.0000 -76916.3009 -76916.3009 0.0000 -3110.8255 -3098.8633 369451.9076 -3110.8255 -3098.8633 LINE MINIMIZER BRACKET: DX 1.21154e-05 7.55415e-05 DU -0.00632023 0.00770352 DUDX -6.02873 45.8321 369.128 PRESSURE: 2298 -3613.13 -92.4322 -52.2629 -92.4322 -3646.2 -9.84883 -52.2629 -9.84883 -2073.13 GPRESSURE: 2298 -3594.74 -95.2459 -49.8686 -91.5994 -3635.84 -8.15477 -52.9098 -10.8276 -2066.02 ENERGY: 2298 2595.5002 3630.3199 5659.5881 6.7378 -91612.8092 2804.3638 0.0000 0.0000 0.0000 -76916.2995 0.0000 -76916.2995 -76916.2995 0.0000 -3110.8212 -3098.8669 369451.9076 -3110.8212 -3098.8669 LINE MINIMIZER BRACKET: DX 1.21154e-06 7.55415e-05 DU -0.00141802 0.00770352 DUDX 40.6494 45.8321 369.128 PRESSURE: 2299 -3613.13 -92.4341 -52.2646 -92.4341 -3646.21 -9.85471 -52.2646 -9.85471 -2073.13 GPRESSURE: 2299 -3594.73 -95.2478 -49.8676 -91.6035 -3635.84 -8.16038 -52.9099 -10.8337 -2066.02 ENERGY: 2299 2595.5065 3630.3201 5659.5881 6.7378 -91612.8166 2804.3632 0.0000 0.0000 0.0000 -76916.3009 0.0000 -76916.3009 -76916.3009 0.0000 -3110.8255 -3098.8633 369451.9076 -3110.8255 -3098.8633 LINE MINIMIZER REDUCING GRADIENT FROM 9608.29 TO 9.60829 PRESSURE: 2300 -3610.61 -91.2306 -53.8746 -91.2306 -3645.33 -8.97886 -53.8746 -8.97886 -2068.88 GPRESSURE: 2300 -3597.39 -95.037 -50.3197 -92.2619 -3637.32 -7.81795 -53.6684 -10.6293 -2066.2 TIMING: 2300 CPU: 319.042, 0.136291/step Wall: 319.042, 0.136291/step, 0.0643596 hours remaining, 2583.976562 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: 2300 2592.6294 3629.4646 5659.5465 6.7409 -91611.9426 2804.0065 0.0000 0.0000 0.0000 -76919.5547 0.0000 -76919.5547 -76919.5547 0.0000 -3108.2734 -3100.3018 369451.9076 -3108.2734 -3100.3018 PRESSURE: 2301 -3608.37 -90.0522 -55.4724 -90.0522 -3644.74 -8.12593 -55.4724 -8.12593 -2064.93 GPRESSURE: 2301 -3600.01 -94.8524 -50.7473 -92.9556 -3638.77 -7.51504 -54.4007 -10.4653 -2066.42 ENERGY: 2301 2590.6301 3628.9386 5659.5124 6.7460 -91611.0365 2803.7354 0.0000 0.0000 0.0000 -76921.4740 0.0000 -76921.4740 -76921.4740 0.0000 -3106.0114 -3101.7337 369451.9076 -3106.0114 -3101.7337 PRESSURE: 2302 -3604.87 -87.5915 -58.6012 -87.5915 -3644.48 -6.36183 -58.6012 -6.36183 -2057.83 GPRESSURE: 2302 -3605.32 -94.4044 -51.5019 -94.2671 -3641.65 -6.90048 -55.766 -10.1285 -2066.85 ENERGY: 2302 2589.2656 3628.8757 5659.4660 6.7624 -91609.1600 2803.4486 0.0000 0.0000 0.0000 -76921.3417 0.0000 -76921.3417 -76921.3417 0.0000 -3102.3924 -3104.6057 369451.9076 -3102.3924 -3104.6057 LINE MINIMIZER BRACKET: DX 0.000404578 0.000809157 DU -1.91936 0.132335 DUDX -6391.32 -3174.22 3260.89 PRESSURE: 2303 -3606.55 -88.8709 -56.9796 -88.8709 -3644.47 -7.27796 -56.9796 -7.27796 -2061.4 GPRESSURE: 2303 -3602.54 -94.6256 -51.1321 -93.5645 -3640.15 -7.20708 -55.0756 -10.2861 -2066.6 ENERGY: 2303 2589.5432 3628.7442 5659.4867 6.7528 -91610.1534 2803.5567 0.0000 0.0000 0.0000 -76922.0699 0.0000 -76922.0699 -76922.0699 0.0000 -3104.1384 -3103.0966 369451.9076 -3104.1384 -3103.0966 LINE MINIMIZER BRACKET: DX 0.000384755 0.000424402 DU -0.595853 0.728188 DUDX -3174.22 -114.51 3260.89 PRESSURE: 2304 -3606.37 -88.7476 -57.1399 -88.7476 -3644.45 -7.18401 -57.1399 -7.18401 -2061.03 GPRESSURE: 2304 -3602.82 -94.608 -51.1681 -93.6383 -3640.3 -7.17279 -55.1434 -10.2674 -2066.62 ENERGY: 2304 2589.4720 3628.7410 5659.4842 6.7536 -91610.0557 2803.5417 0.0000 0.0000 0.0000 -76922.0633 0.0000 -76922.0633 -76922.0633 0.0000 -3103.9495 -3103.2479 369451.9076 -3103.9495 -3103.2479 LINE MINIMIZER BRACKET: DX 0.000384755 4.24402e-05 DU -0.595853 0.00661256 DUDX -3174.22 -114.51 223.026 PRESSURE: 2305 -3606.51 -88.8462 -57.0165 -88.8462 -3644.46 -7.25764 -57.0165 -7.25764 -2061.32 GPRESSURE: 2305 -3602.59 -94.6229 -51.1425 -93.5815 -3640.19 -7.19931 -55.0929 -10.2818 -2066.6 ENERGY: 2305 2589.5273 3628.7432 5659.4861 6.7530 -91610.1318 2803.5534 0.0000 0.0000 0.0000 -76922.0688 0.0000 -76922.0688 -76922.0688 0.0000 -3104.0972 -3103.1279 369451.9076 -3104.0972 -3103.1279 LINE MINIMIZER BRACKET: DX 0.000384755 8.98908e-06 DU -0.595853 0.00104261 DUDX -3174.22 -114.51 -43.0237 PRESSURE: 2306 -3606.55 -88.8709 -56.9796 -88.8709 -3644.47 -7.27796 -56.9796 -7.27796 -2061.4 GPRESSURE: 2306 -3602.54 -94.6256 -51.1321 -93.5645 -3640.15 -7.20708 -55.0756 -10.2861 -2066.6 ENERGY: 2306 2589.5432 3628.7442 5659.4867 6.7528 -91610.1534 2803.5567 0.0000 0.0000 0.0000 -76922.0699 0.0000 -76922.0699 -76922.0699 0.0000 -3104.1384 -3103.0966 369451.9076 -3104.1384 -3103.0966 LINE MINIMIZER REDUCING GRADIENT FROM 11136.9 TO 11.1369 PRESSURE: 2307 -3600.18 -88.3776 -55.1382 -88.3776 -3637.96 -6.45856 -55.1382 -6.45856 -2056.39 GPRESSURE: 2307 -3600.25 -94.3594 -49.5263 -93.51 -3636.58 -6.87328 -53.5248 -9.66243 -2063.89 ENERGY: 2307 2587.6339 3628.1284 5659.4531 6.7505 -91611.3338 2803.8573 0.0000 0.0000 0.0000 -76925.5106 0.0000 -76925.5106 -76925.5106 0.0000 -3098.1793 -3100.2428 369451.9076 -3098.1793 -3100.2428 PRESSURE: 2308 -3594.27 -87.8855 -53.2967 -87.8855 -3631.91 -5.63466 -53.2967 -5.63466 -2051.82 GPRESSURE: 2308 -3598.02 -94.0758 -47.9121 -93.4497 -3633.04 -6.55009 -51.9636 -9.04708 -2061.27 ENERGY: 2308 2586.8453 3627.8595 5659.4254 6.7486 -91612.5441 2804.2730 0.0000 0.0000 0.0000 -76927.3922 0.0000 -76927.3922 -76927.3922 0.0000 -3092.6696 -3097.4439 369451.9076 -3092.6696 -3097.4439 PRESSURE: 2309 -3583.66 -86.8766 -49.5683 -86.8766 -3621.05 -3.9246 -49.5683 -3.9246 -2043.78 GPRESSURE: 2309 -3593.54 -93.4505 -44.611 -93.2786 -3625.94 -5.87719 -48.7684 -7.79815 -2056.05 ENERGY: 2309 2588.6293 3628.3634 5659.3873 6.7460 -91614.8924 2805.4481 0.0000 0.0000 0.0000 -76926.3184 0.0000 -76926.3184 -76926.3184 0.0000 -3082.8311 -3091.8457 369451.9076 -3082.8311 -3091.8457 LINE MINIMIZER BRACKET: DX 0.00038205 0.000764099 DU -1.88161 1.07384 DUDX -6981.83 -2828.15 5476.12 PRESSURE: 2310 -3590.54 -87.5536 -52.0578 -87.5536 -3628.07 -5.07029 -52.0578 -5.07029 -2048.96 GPRESSURE: 2310 -3596.52 -93.8789 -46.8199 -93.4007 -3630.65 -6.32491 -50.907 -8.62947 -2059.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310 2586.9427 3627.8733 5659.4101 6.7476 -91613.3233 2804.6147 0.0000 0.0000 0.0000 -76927.7350 0.0000 -76927.7350 -76927.7350 0.0000 -3089.1916 -3095.5572 369451.9076 -3089.1916 -3095.5572 LINE MINIMIZER BRACKET: DX 0.000255224 0.000508876 DU -0.342735 1.41658 DUDX -2828.15 -54.0131 5476.12 PRESSURE: 2311 -3589.83 -87.4832 -51.8102 -87.4832 -3627.34 -4.95832 -51.8102 -4.95832 -2048.41 GPRESSURE: 2311 -3596.23 -93.8338 -46.6015 -93.3865 -3630.18 -6.2818 -50.6963 -8.54749 -2059.16 ENERGY: 2311 2587.0219 3627.8946 5659.4073 6.7474 -91613.4854 2804.6889 0.0000 0.0000 0.0000 -76927.7253 0.0000 -76927.7253 -76927.7253 0.0000 -3088.5274 -3095.1897 369451.9076 -3088.5274 -3095.1897 LINE MINIMIZER BRACKET: DX 0.000255224 5.08876e-05 DU -0.342735 0.00972051 DUDX -2828.15 -54.0131 499.06 PRESSURE: 2312 -3590.47 -87.5492 -52.0254 -87.5492 -3628 -5.05838 -52.0254 -5.05838 -2048.91 GPRESSURE: 2312 -3596.49 -93.8771 -46.7909 -93.4023 -3630.6 -6.32033 -50.8786 -8.62108 -2059.48 ENERGY: 2312 2586.9505 3627.8753 5659.4098 6.7476 -91613.3493 2804.6228 0.0000 0.0000 0.0000 -76927.7434 0.0000 -76927.7434 -76927.7434 0.0000 -3089.1265 -3095.5252 369451.9076 -3089.1265 -3095.5252 LINE MINIMIZER BRACKET: DX 5.60864e-06 4.52789e-05 DU -0.00841603 0.0181365 DUDX -54.0131 6.9502 499.06 LINE MINIMIZER REDUCING GRADIENT FROM 9690.2 TO 9.6902 PRESSURE: 2313 -3601.46 -86.1907 -51.6224 -86.1907 -3637.76 -5.49874 -51.6224 -5.49874 -2055.97 GPRESSURE: 2313 -3602.61 -91.4694 -47.4888 -91.1836 -3637.5 -6.38239 -51.3725 -8.23899 -2061.51 ENERGY: 2313 2588.4982 3628.5465 5659.3641 6.7439 -91619.4305 2805.4424 0.0000 0.0000 0.0000 -76930.8353 0.0000 -76930.8353 -76930.8353 0.0000 -3098.3931 -3100.5417 369451.9076 -3098.3931 -3100.5417 PRESSURE: 2314 -3612.85 -84.8704 -51.165 -84.8704 -3647.86 -5.94849 -51.165 -5.94849 -2063.41 GPRESSURE: 2314 -3608.78 -89.089 -48.1304 -88.9956 -3644.38 -6.4607 -51.8113 -7.8778 -2063.6 ENERGY: 2314 2590.9025 3629.4432 5659.3223 6.7422 -91625.5483 2806.3613 0.0000 0.0000 0.0000 -76932.7768 0.0000 -76932.7768 -76932.7768 0.0000 -3108.0364 -3105.5873 369451.9076 -3108.0364 -3105.5873 PRESSURE: 2315 -3636.69 -82.2455 -50.2224 -82.2455 -3669.05 -6.80232 -50.2224 -6.80232 -2079.25 GPRESSURE: 2315 -3621.07 -84.3142 -49.3788 -84.6238 -3658.07 -6.59899 -52.6521 -7.14142 -2067.78 ENERGY: 2315 2598.2777 3631.9139 5659.2497 6.7447 -91637.7746 2808.4949 0.0000 0.0000 0.0000 -76933.0937 0.0000 -76933.0937 -76933.0937 0.0000 -3128.3290 -3115.6428 369451.9076 -3128.3290 -3115.6428 PRESSURE: 2316 -3688.79 -77.0785 -48.1968 -77.0785 -3715.61 -8.33899 -48.1968 -8.33899 -2115.05 GPRESSURE: 2316 -3645.74 -74.747 -51.6956 -75.8889 -3685.31 -6.80681 -54.1485 -5.62012 -2076.43 ENERGY: 2316 2623.2759 3639.5683 5659.1494 6.7735 -91662.3858 2813.9375 0.0000 0.0000 0.0000 -76919.6814 0.0000 -76919.6814 -76919.6814 0.0000 -3173.1495 -3135.8264 369451.9076 -3173.1495 -3135.8264 LINE MINIMIZER BRACKET: DX 0.000769544 0.00153909 DU -0.316847 13.4123 DUDX -3537.7 2604.44 14866.5 PRESSURE: 2317 -3626.24 -83.361 -50.6476 -83.361 -3659.74 -6.45887 -50.6476 -6.45887 -2072.26 GPRESSURE: 2317 -3615.79 -86.3599 -48.8615 -86.497 -3652.18 -6.56041 -52.31 -7.48048 -2065.99 ENERGY: 2317 2594.6740 3630.7363 5659.2792 6.7427 -91632.5073 2807.5254 0.0000 0.0000 0.0000 -76933.5497 0.0000 -76933.5497 -76933.5497 0.0000 -3119.4134 -3111.3170 369451.9076 -3119.4134 -3111.3170 LINE MINIMIZER BRACKET: DX 0.000437296 0.000332247 DU -0.77287 0.456023 DUDX -3537.7 -46.2145 2604.44 PRESSURE: 2318 -3627.26 -83.2518 -50.6149 -83.2518 -3660.65 -6.49018 -50.6149 -6.49018 -2072.95 GPRESSURE: 2318 -3616.31 -86.1577 -48.9226 -86.3124 -3652.75 -6.56108 -52.3541 -7.44324 -2066.17 ENERGY: 2318 2595.0057 3630.8465 5659.2761 6.7428 -91633.0261 2807.6191 0.0000 0.0000 0.0000 -76933.5359 0.0000 -76933.5359 -76933.5359 0.0000 -3120.2853 -3111.7416 369451.9076 -3120.2853 -3111.7416 LINE MINIMIZER BRACKET: DX 0.000437296 3.32247e-05 DU -0.77287 0.0137476 DUDX -3537.7 -46.2145 218.919 PRESSURE: 2319 -3626.34 -83.3493 -50.6453 -83.3493 -3659.83 -6.46276 -50.6453 -6.46276 -2072.33 GPRESSURE: 2319 -3615.84 -86.3389 -48.8686 -86.4778 -3652.24 -6.56121 -52.3155 -7.47748 -2066.01 ENERGY: 2319 2594.7069 3630.7473 5659.2789 6.7427 -91632.5603 2807.5347 0.0000 0.0000 0.0000 -76933.5499 0.0000 -76933.5499 -76933.5499 0.0000 -3119.5017 -3111.3607 369451.9076 -3119.5017 -3111.3607 LINE MINIMIZER BRACKET: DX 3.32247e-06 2.99023e-05 DU -0.00019786 0.0139455 DUDX -46.2145 -19.6963 218.919 PRESSURE: 2320 -3626.43 -83.3379 -50.6424 -83.3379 -3659.91 -6.46638 -50.6424 -6.46638 -2072.39 GPRESSURE: 2320 -3615.89 -86.319 -48.8744 -86.4594 -3652.29 -6.56212 -52.3195 -7.47482 -2066.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320 2594.7365 3630.7572 5659.2786 6.7427 -91632.6065 2807.5432 0.0000 0.0000 0.0000 -76933.5484 0.0000 -76933.5484 -76933.5484 0.0000 -3119.5796 -3111.3982 369451.9076 -3119.5796 -3111.3982 LINE MINIMIZER BRACKET: DX 3.32247e-06 2.99023e-06 DU -0.00019786 0.0014624 DUDX -46.2145 -19.6963 4.16316 LINE MINIMIZER REDUCING GRADIENT FROM 10132.8 TO 10.1328 PRESSURE: 2321 -3625.09 -89.2558 -48.3653 -89.2558 -3655.42 -7.03109 -48.3653 -7.03109 -2074.01 GPRESSURE: 2321 -3611.81 -90.697 -46.6071 -90.5351 -3642.8 -7.63882 -50.5234 -7.61914 -2061.29 ENERGY: 2321 2595.5202 3630.9573 5659.2126 6.7420 -91640.3273 2809.4237 0.0000 0.0000 0.0000 -76938.4715 0.0000 -76938.4715 -76938.4715 0.0000 -3118.1759 -3105.3012 369451.9076 -3118.1759 -3105.3012 PRESSURE: 2322 -3625.12 -95.0872 -46.0624 -95.0872 -3652.22 -7.62218 -46.0624 -7.62218 -2077.03 GPRESSURE: 2322 -3607.87 -94.9697 -44.3 -94.519 -3633.31 -8.81052 -48.6752 -7.86379 -2056.81 ENERGY: 2322 2599.2539 3631.9909 5659.1626 6.7536 -91648.1399 2811.6544 0.0000 0.0000 0.0000 -76939.3246 0.0000 -76939.3246 -76939.3246 0.0000 -3118.1218 -3099.3280 369451.9076 -3118.1218 -3099.3280 PRESSURE: 2323 -3628.93 -106.641 -41.24 -106.641 -3649.6 -8.78585 -41.24 -8.78585 -2086.82 GPRESSURE: 2323 -3600.01 -103.339 -39.4105 -102.348 -3614.29 -11.3406 -44.6995 -8.55901 -2048.15 ENERGY: 2323 2615.5751 3636.5591 5659.1107 6.8134 -91663.7673 2817.1580 0.0000 0.0000 0.0000 -76928.5509 0.0000 -76928.5509 -76928.5509 0.0000 -3121.7840 -3087.4840 369451.9076 -3121.7840 -3087.4840 LINE MINIMIZER BRACKET: DX 0.000696242 0.00139248 DU -0.853034 10.7737 DUDX -4161.28 1807.19 13743.8 PRESSURE: 2324 -3624.98 -93.3356 -46.7686 -93.3356 -3653.01 -7.45433 -46.7686 -7.45433 -2075.97 GPRESSURE: 2324 -3609.04 -93.6835 -45.0105 -93.3191 -3636.11 -8.46333 -49.2476 -7.79135 -2058.11 ENERGY: 2324 2597.8327 3631.5957 5659.1758 6.7488 -91645.7960 2810.9532 0.0000 0.0000 0.0000 -76939.4897 0.0000 -76939.4897 -76939.4897 0.0000 -3117.9901 -3101.0876 369451.9076 -3117.9901 -3101.0876 LINE MINIMIZER BRACKET: DX 0.000488775 0.000207467 DU -1.01817 0.165135 DUDX -4161.28 28.8551 1807.19 PRESSURE: 2325 -3624.97 -92.9327 -46.9335 -92.9327 -3653.22 -7.41842 -46.9335 -7.41842 -2075.76 GPRESSURE: 2325 -3609.33 -93.3906 -45.1752 -93.0456 -3636.78 -8.38574 -49.3802 -7.77849 -2058.43 ENERGY: 2325 2597.5360 3631.5134 5659.1791 6.7479 -91645.2527 2810.7925 0.0000 0.0000 0.0000 -76939.4837 0.0000 -76939.4837 -76939.4837 0.0000 -3117.9846 -3101.5117 369451.9076 -3117.9846 -3101.5117 LINE MINIMIZER BRACKET: DX 4.88775e-05 0.000207467 DU -0.00597938 0.165135 DUDX -390.144 28.8551 1807.19 PRESSURE: 2326 -3624.98 -93.2939 -46.7851 -93.2939 -3653.04 -7.4502 -46.7851 -7.4502 -2075.96 GPRESSURE: 2326 -3609.07 -93.6529 -45.027 -93.2903 -3636.18 -8.45491 -49.2607 -7.78939 -2058.14 ENERGY: 2326 2597.8024 3631.5873 5659.1761 6.7487 -91645.7438 2810.9371 0.0000 0.0000 0.0000 -76939.4922 0.0000 -76939.4922 -76939.4922 0.0000 -3117.9915 -3101.1322 369451.9076 -3117.9915 -3101.1322 LINE MINIMIZER BRACKET: DX 4.39897e-05 4.88775e-06 DU -0.00848038 0.002501 DUDX -390.144 -13.0423 28.8551 PRESSURE: 2327 -3624.98 -93.2981 -46.7834 -93.2981 -3653.04 -7.45064 -46.7834 -7.45064 -2075.96 GPRESSURE: 2327 -3609.07 -93.6559 -45.0254 -93.2932 -3636.18 -8.45576 -49.2594 -7.78959 -2058.14 ENERGY: 2327 2597.8054 3631.5881 5659.1761 6.7487 -91645.7493 2810.9387 0.0000 0.0000 0.0000 -76939.4922 0.0000 -76939.4922 -76939.4922 0.0000 -3117.9916 -3101.1279 369451.9076 -3117.9916 -3101.1279 LINE MINIMIZER BRACKET: DX 4.88775e-07 4.39897e-06 DU -1.5558e-05 0.00251656 DUDX -13.0423 -8.85271 28.8551 LINE MINIMIZER REDUCING GRADIENT FROM 10924 TO 10.924 PRESSURE: 2328 -3608.97 -85.753 -47.6913 -85.753 -3646.41 -8.24068 -47.6913 -8.24068 -2064.28 GPRESSURE: 2328 -3605.55 -85.9092 -46.1653 -84.6882 -3639.19 -9.87225 -51.4297 -8.58941 -2054.94 ENERGY: 2328 2592.2452 3630.6663 5659.1026 6.7671 -91644.9959 2812.2045 0.0000 0.0000 0.0000 -76944.0104 0.0000 -76944.0104 -76944.0104 0.0000 -3106.5524 -3099.8943 369451.9076 -3106.5524 -3099.8943 PRESSURE: 2329 -3594.29 -78.2154 -48.4227 -78.2154 -3641.06 -9.08222 -48.4227 -9.08222 -2053.96 GPRESSURE: 2329 -3602.07 -78.1522 -47.118 -76.092 -3642.19 -11.3925 -53.4082 -9.50174 -2051.95 ENERGY: 2329 2590.3082 3630.8557 5659.0484 6.7905 -91644.1779 2813.8086 0.0000 0.0000 0.0000 -76943.3666 0.0000 -76943.3666 -76943.3666 0.0000 -3096.4378 -3098.7384 369451.9076 -3096.4378 -3098.7384 LINE MINIMIZER BRACKET: DX 0.000640626 0.000640626 DU -4.51813 0.643809 DUDX -10924 -2978.66 4973.13 PRESSURE: 2330 -3603.3 -82.9376 -47.9544 -82.9376 -3644.22 -8.53806 -47.9544 -8.53806 -2060.27 GPRESSURE: 2330 -3604.22 -83.0139 -46.5118 -81.4745 -3640.28 -10.4147 -52.1627 -8.9054 -2053.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330 2591.0966 3630.6071 5659.0800 6.7752 -91644.6802 2812.7647 0.0000 0.0000 0.0000 -76944.3566 0.0000 -76944.3566 -76944.3566 0.0000 -3102.5975 -3099.4342 369451.9076 -3102.5975 -3099.4342 LINE MINIMIZER BRACKET: DX 0.000239506 0.00040112 DU -0.346255 0.990063 DUDX -2978.66 -6.77332 4973.13 LINE MINIMIZER REDUCING GRADIENT FROM 7000.81 TO 7.00081 PRESSURE: 2331 -3595.91 -85.7643 -46.9097 -85.7643 -3633.7 -6.87589 -46.9097 -6.87589 -2054.38 GPRESSURE: 2331 -3601.67 -85.9497 -45.96 -84.3045 -3636.97 -8.33557 -52.1739 -6.76271 -2053.91 ENERGY: 2331 2588.9890 3629.8207 5659.0249 6.7706 -91644.2796 2813.0856 0.0000 0.0000 0.0000 -76946.5889 0.0000 -76946.5889 -76946.5889 0.0000 -3094.6644 -3097.5179 369451.9076 -3094.6644 -3097.5179 PRESSURE: 2332 -3588.76 -88.6 -45.8574 -88.6 -3623.35 -5.21029 -45.8574 -5.21029 -2048.74 GPRESSURE: 2332 -3599.15 -88.8863 -45.404 -87.138 -3633.64 -6.26431 -52.1804 -4.62847 -2054.07 ENERGY: 2332 2587.4163 3629.2110 5658.9738 6.7665 -91643.8796 2813.4510 0.0000 0.0000 0.0000 -76948.0610 0.0000 -76948.0610 -76948.0610 0.0000 -3086.9507 -3095.6167 369451.9076 -3086.9507 -3095.6167 PRESSURE: 2333 -3575.18 -94.286 -43.6754 -94.286 -3603.4 -1.88915 -43.6754 -1.88915 -2037.98 GPRESSURE: 2333 -3594.22 -94.7716 -44.2298 -92.807 -3627.04 -2.15194 -52.1289 -0.398189 -2054.35 ENERGY: 2333 2585.8752 3628.5224 5658.8840 6.7601 -91643.0841 2814.3149 0.0000 0.0000 0.0000 -76948.7275 0.0000 -76948.7275 -76948.7275 0.0000 -3072.1838 -3091.8711 369451.9076 -3072.1838 -3091.8711 PRESSURE: 2334 -3550.55 -105.67 -38.9792 -105.67 -3566.11 4.86757 -38.9792 4.86757 -2018.94 GPRESSURE: 2334 -3584.45 -106.507 -41.6209 -104.134 -3613.91 6.08243 -51.7555 8.05557 -2055.16 ENERGY: 2334 2589.2046 3629.2738 5658.7535 6.7543 -91641.4221 2816.5714 0.0000 0.0000 0.0000 -76940.8645 0.0000 -76940.8645 -76940.8645 0.0000 -3045.2031 -3084.5061 369451.9076 -3045.2031 -3084.5061 LINE MINIMIZER BRACKET: DX 0.000750144 0.00150029 DU -0.666575 7.863 DUDX -2935.94 1127.35 9251.81 PRESSURE: 2335 -3578.89 -92.692 -44.2991 -92.692 -3608.91 -2.81176 -44.2991 -2.81176 -2040.9 GPRESSURE: 2335 -3595.59 -93.1221 -44.5708 -91.2184 -3628.91 -3.29146 -52.1538 -1.57167 -2054.26 ENERGY: 2335 2586.0907 3628.6436 5658.9074 6.7617 -91643.3147 2814.0555 0.0000 0.0000 0.0000 -76948.8558 0.0000 -76948.8558 -76948.8558 0.0000 -3076.2332 -3092.9203 369451.9076 -3076.2332 -3092.9203 LINE MINIMIZER BRACKET: DX 0.000540398 0.000209747 DU -0.794846 0.128271 DUDX -2935.94 -8.70169 1127.35 PRESSURE: 2336 -3578.52 -92.8522 -44.2325 -92.8522 -3608.35 -2.71461 -44.2325 -2.71461 -2040.6 GPRESSURE: 2336 -3595.47 -93.2885 -44.5325 -91.3779 -3628.71 -3.17222 -52.1476 -1.44925 -2054.26 ENERGY: 2336 2586.0617 3628.6290 5658.9050 6.7615 -91643.2900 2814.0808 0.0000 0.0000 0.0000 -76948.8520 0.0000 -76948.8520 -76948.8520 0.0000 -3075.8234 -3092.8133 369451.9076 -3075.8234 -3092.8133 LINE MINIMIZER BRACKET: DX 0.000540398 2.09747e-05 DU -0.794846 0.00382708 DUDX -2935.94 -8.70169 104.887 PRESSURE: 2337 -3578.85 -92.7108 -44.2929 -92.7108 -3608.85 -2.80486 -44.2929 -2.80486 -2040.86 GPRESSURE: 2337 -3595.58 -93.1414 -44.5677 -91.237 -3628.89 -3.28208 -52.1538 -1.56223 -2054.26 ENERGY: 2337 2586.0878 3628.6421 5658.9072 6.7616 -91643.3098 2814.0580 0.0000 0.0000 0.0000 -76948.8531 0.0000 -76948.8531 -76948.8531 0.0000 -3076.1896 -3092.9070 369451.9076 -3076.1896 -3092.9070 LINE MINIMIZER BRACKET: DX 0.000540398 2.09747e-06 DU -0.794846 0.00274551 DUDX -2935.94 -8.70169 2.6559 LINE MINIMIZER REDUCING GRADIENT FROM 7171.13 TO 7.17113 PRESSURE: 2338 -3587.03 -87.2989 -47.4689 -87.2989 -3617.71 -9.38763 -47.4689 -9.38763 -2045.78 GPRESSURE: 2338 -3595.05 -89.4647 -46.1501 -87.0428 -3630.65 -9.9765 -53.7354 -7.25301 -2053.97 ENERGY: 2338 2588.9062 3629.1788 5658.8288 6.7451 -91651.4287 2815.4800 0.0000 0.0000 0.0000 -76952.2897 0.0000 -76952.2897 -76952.2897 0.0000 -3083.5049 -3093.2225 369451.9076 -3083.5049 -3093.2225 PRESSURE: 2339 -3596 -81.8463 -50.5467 -81.8463 -3627.36 -15.9239 -50.5467 -15.9239 -2051.44 GPRESSURE: 2339 -3594.59 -85.748 -47.6617 -82.8019 -3632.46 -16.6743 -55.2402 -12.9554 -2053.74 ENERGY: 2339 2593.5903 3630.3735 5658.7670 6.7342 -91659.5170 2817.0529 0.0000 0.0000 0.0000 -76952.9991 0.0000 -76952.9991 -76952.9991 0.0000 -3091.6002 -3093.5973 369451.9076 -3091.6002 -3093.5973 PRESSURE: 2340 -3616.62 -70.9548 -56.3426 -70.9548 -3649.06 -28.8064 -56.3426 -28.8064 -2065.1 GPRESSURE: 2340 -3594.1 -78.3352 -50.3973 -74.3307 -3636.22 -30.0314 -57.9545 -24.3304 -2053.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340 2608.5532 3634.7368 5658.6930 6.7295 -91675.7247 2820.6484 0.0000 0.0000 0.0000 -76946.3638 0.0000 -76946.3638 -76946.3638 0.0000 -3110.2610 -3094.6588 369451.9076 -3110.2610 -3094.6588 LINE MINIMIZER BRACKET: DX 0.00066875 0.0013375 DU -0.709364 6.63525 DUDX -3129.05 910.652 8985.37 PRESSURE: 2341 -3593.86 -83.1151 -49.8441 -83.1151 -3625.06 -14.4238 -49.8441 -14.4238 -2050.07 GPRESSURE: 2341 -3594.69 -86.6152 -47.3193 -83.7911 -3632.04 -15.1307 -54.8993 -11.6425 -2053.79 ENERGY: 2341 2592.3428 3630.0391 5658.7798 6.7362 -91657.6526 2816.6763 0.0000 0.0000 0.0000 -76953.0784 0.0000 -76953.0784 -76953.0784 0.0000 -3089.6622 -3093.5062 369451.9076 -3089.6622 -3093.5062 LINE MINIMIZER BRACKET: DX 0.00051429 0.00015446 DU -0.788665 0.0793011 DUDX -3129.05 -22.1596 910.652 PRESSURE: 2342 -3594.07 -82.9903 -49.9181 -82.9903 -3625.29 -14.5739 -49.9181 -14.5739 -2050.21 GPRESSURE: 2342 -3594.68 -86.5302 -47.3568 -83.6942 -3632.09 -15.2848 -54.9378 -11.774 -2053.79 ENERGY: 2342 2592.4631 3630.0710 5658.7785 6.7360 -91657.8427 2816.7136 0.0000 0.0000 0.0000 -76953.0806 0.0000 -76953.0806 -76953.0806 0.0000 -3089.8579 -3093.5192 369451.9076 -3089.8579 -3093.5192 LINE MINIMIZER BRACKET: DX 1.5446e-05 0.000139014 DU -0.00219601 0.0814971 DUDX -22.1596 71.0919 910.652 PRESSURE: 2343 -3594.04 -83.01 -49.905 -83.01 -3625.26 -14.5497 -49.905 -14.5497 -2050.19 GPRESSURE: 2343 -3594.68 -86.5433 -47.3497 -83.7091 -3632.08 -15.2598 -54.9306 -11.753 -2053.79 ENERGY: 2343 2592.4429 3630.0657 5658.7787 6.7361 -91657.8126 2816.7073 0.0000 0.0000 0.0000 -76953.0819 0.0000 -76953.0819 -76953.0819 0.0000 -3089.8269 -3093.5187 369451.9076 -3089.8269 -3093.5187 LINE MINIMIZER BRACKET: DX 1.28715e-05 2.57445e-06 DU -0.00349182 0.00129581 DUDX -22.1596 55.5466 71.0919 PRESSURE: 2344 -3594.02 -83.0215 -49.8988 -83.0215 -3625.24 -14.5365 -49.8988 -14.5365 -2050.18 GPRESSURE: 2344 -3594.68 -86.5515 -47.3466 -83.7185 -3632.07 -15.2464 -54.9274 -11.7414 -2053.8 ENERGY: 2344 2592.4329 3630.0630 5658.7788 6.7361 -91657.7969 2816.7042 0.0000 0.0000 0.0000 -76953.0819 0.0000 -76953.0819 -76953.0819 0.0000 -3089.8108 -3093.5178 369451.9076 -3089.8108 -3093.5178 LINE MINIMIZER BRACKET: DX 1.15844e-05 1.28715e-06 DU -0.00355264 6.08218e-05 DUDX -22.1596 47.7796 55.5466 PRESSURE: 2345 -3594 -83.0311 -49.8936 -83.0311 -3625.22 -14.5265 -49.8936 -14.5265 -2050.17 GPRESSURE: 2345 -3594.68 -86.5581 -47.3441 -83.726 -3632.07 -15.2361 -54.9248 -11.7327 -2053.79 ENERGY: 2345 2592.4239 3630.0606 5658.7789 6.7361 -91657.7824 2816.7014 0.0000 0.0000 0.0000 -76953.0815 0.0000 -76953.0815 -76953.0815 0.0000 -3089.7958 -3093.5166 369451.9076 -3089.7958 -3093.5166 LINE MINIMIZER BRACKET: DX 1.15844e-06 1.28715e-06 DU -0.000417965 6.08218e-05 DUDX 40.7925 47.7796 55.5466 PRESSURE: 2346 -3594.02 -83.0215 -49.8988 -83.0215 -3625.24 -14.5365 -49.8988 -14.5365 -2050.18 GPRESSURE: 2346 -3594.68 -86.5515 -47.3466 -83.7185 -3632.07 -15.2464 -54.9274 -11.7414 -2053.8 ENERGY: 2346 2592.4329 3630.0630 5658.7788 6.7361 -91657.7969 2816.7042 0.0000 0.0000 0.0000 -76953.0819 0.0000 -76953.0819 -76953.0819 0.0000 -3089.8108 -3093.5178 369451.9076 -3089.8108 -3093.5178 LINE MINIMIZER REDUCING GRADIENT FROM 7125.87 TO 7.12587 PRESSURE: 2347 -3604.64 -83.8946 -46.8554 -83.8946 -3634.78 -11.6925 -46.8554 -11.6925 -2060.38 GPRESSURE: 2347 -3595.06 -88.5467 -43.4912 -84.9003 -3630.33 -12.8893 -49.8677 -8.56924 -2055.85 ENERGY: 2347 2594.6685 3630.7506 5658.7348 6.7276 -91665.6329 2818.4913 0.0000 0.0000 0.0000 -76956.2601 0.0000 -76956.2601 -76956.2601 0.0000 -3099.9325 -3093.7449 369451.9076 -3099.9325 -3093.7449 PRESSURE: 2348 -3616.12 -84.7047 -43.7264 -84.7047 -3645.14 -8.83702 -43.7264 -8.83702 -2071.3 GPRESSURE: 2348 -3595.55 -90.4923 -39.5471 -86.0262 -3628.63 -10.5289 -44.7132 -5.40328 -2057.99 ENERGY: 2348 2598.8376 3631.9895 5658.7029 6.7233 -91673.4617 2820.4317 0.0000 0.0000 0.0000 -76956.7768 0.0000 -76956.7768 -76956.7768 0.0000 -3110.8544 -3094.0565 369451.9076 -3110.8544 -3094.0565 PRESSURE: 2349 -3641.81 -86.3277 -37.2632 -86.3277 -3668.41 -3.15992 -37.2632 -3.15992 -2095.36 GPRESSURE: 2349 -3597.05 -94.4271 -31.4474 -88.324 -3625.5 -5.85631 -34.1726 0.849589 -2062.53 ENERGY: 2349 2612.9775 3636.1226 5658.6755 6.7271 -91689.1872 2824.7707 0.0000 0.0000 0.0000 -76949.9139 0.0000 -76949.9139 -76949.9139 0.0000 -3135.1928 -3095.0237 369451.9076 -3135.1928 -3095.0237 LINE MINIMIZER BRACKET: DX 0.000637694 0.00127539 DU -0.516671 6.86286 DUDX -2950.29 1225.33 9578.68 PRESSURE: 2350 -3612.55 -84.4733 -44.6752 -84.4733 -3641.93 -9.70711 -44.6752 -9.70711 -2067.92 GPRESSURE: 2350 -3595.36 -89.9167 -40.7416 -85.6972 -3629.13 -11.2498 -46.2726 -6.36488 -2057.32 TIMING: 2350 CPU: 325.919, 0.137534/step Wall: 325.919, 0.137534/step, 0.0630364 hours remaining, 2584.156250 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: 2350 2597.3794 3631.5586 5658.7113 6.7241 -91671.0902 2819.8316 0.0000 0.0000 0.0000 -76956.8853 0.0000 -76956.8853 -76956.8853 0.0000 -3107.4663 -3093.9373 369451.9076 -3107.4663 -3093.9373 LINE MINIMIZER BRACKET: DX 0.000445759 0.000191935 DU -0.625251 0.10858 DUDX -2950.29 -31.5085 1225.33 PRESSURE: 2351 -3612.9 -84.5011 -44.5765 -84.5011 -3642.25 -9.61457 -44.5765 -9.61457 -2068.24 GPRESSURE: 2351 -3595.38 -89.9793 -40.6184 -85.7352 -3629.08 -11.1717 -46.1124 -6.26325 -2057.37 ENERGY: 2351 2597.5173 3631.5994 5658.7104 6.7240 -91671.3225 2819.8910 0.0000 0.0000 0.0000 -76956.8805 0.0000 -76956.8805 -76956.8805 0.0000 -3107.7967 -3093.9439 369451.9076 -3107.7967 -3093.9439 LINE MINIMIZER BRACKET: DX 0.000445759 1.91935e-05 DU -0.625251 0.00487284 DUDX -2950.29 -31.5085 94.1728 PRESSURE: 2352 -3612.58 -84.4755 -44.6669 -84.4755 -3641.96 -9.69832 -44.6669 -9.69832 -2067.95 GPRESSURE: 2352 -3595.36 -89.9223 -40.7309 -85.7004 -3629.13 -11.2425 -46.2582 -6.35533 -2057.32 ENERGY: 2352 2597.3931 3631.5626 5658.7112 6.7241 -91671.1128 2819.8375 0.0000 0.0000 0.0000 -76956.8843 0.0000 -76956.8843 -76956.8843 0.0000 -3107.4986 -3093.9373 369451.9076 -3107.4986 -3093.9373 LINE MINIMIZER BRACKET: DX 0.000445759 1.91935e-06 DU -0.625251 0.0010756 DUDX -2950.29 -31.5085 -18.9417 PRESSURE: 2353 -3612.55 -84.4733 -44.6752 -84.4733 -3641.93 -9.70711 -44.6752 -9.70711 -2067.92 GPRESSURE: 2353 -3595.36 -89.9167 -40.7416 -85.6972 -3629.13 -11.2498 -46.2726 -6.36488 -2057.32 ENERGY: 2353 2597.3794 3631.5586 5658.7113 6.7241 -91671.0902 2819.8316 0.0000 0.0000 0.0000 -76956.8853 0.0000 -76956.8853 -76956.8853 0.0000 -3107.4663 -3093.9373 369451.9076 -3107.4663 -3093.9373 LINE MINIMIZER REDUCING GRADIENT FROM 7332.2 TO 7.3322 PRESSURE: 2354 -3608.19 -83.4374 -49.6424 -83.4374 -3641.07 -7.37785 -49.6424 -7.37785 -2060.82 GPRESSURE: 2354 -3595.42 -89.1757 -47.0128 -84.6766 -3631.33 -9.55347 -50.8401 -4.13405 -2054.94 ENERGY: 2354 2594.4345 3630.8288 5658.6617 6.7160 -91672.0571 2821.4522 0.0000 0.0000 0.0000 -76959.9639 0.0000 -76959.9639 -76959.9639 0.0000 -3103.3602 -3093.8994 369451.9076 -3103.3602 -3093.8994 PRESSURE: 2355 -3604.65 -82.4122 -54.5101 -82.4122 -3641.07 -5.04952 -54.5101 -5.04952 -2054.51 GPRESSURE: 2355 -3595.56 -88.4369 -53.1858 -83.6548 -3633.61 -7.86801 -55.3067 -1.92972 -2052.67 ENERGY: 2355 2593.5173 3630.6691 5658.6220 6.7099 -91673.0133 2823.2285 0.0000 0.0000 0.0000 -76960.2664 0.0000 -76960.2664 -76960.2664 0.0000 -3100.0751 -3093.9490 369451.9076 -3100.0751 -3093.9490 PRESSURE: 2356 -3600.31 -80.1978 -63.9975 -80.1978 -3643.5 -0.441674 -63.9975 -0.441674 -2044.12 GPRESSURE: 2356 -3596.34 -86.7629 -65.2885 -81.4142 -3638.25 -4.60203 -63.9848 2.35469 -2048.38 ENERGY: 2356 2597.7743 3632.0568 5658.5721 6.7042 -91674.8980 2827.2457 0.0000 0.0000 0.0000 -76952.5448 0.0000 -76952.5448 -76952.5448 0.0000 -3095.9761 -3094.3243 369451.9076 -3095.9761 -3094.3243 LINE MINIMIZER BRACKET: DX 0.000603789 0.00120758 DU -0.302542 7.72163 DUDX -2751.77 1829.35 10996.4 PRESSURE: 2357 -3605.98 -82.7909 -52.6187 -82.7909 -3640.96 -5.97794 -52.6187 -5.97794 -2056.87 GPRESSURE: 2357 -3595.54 -88.7026 -50.7828 -84.0317 -3632.7 -8.54348 -53.5726 -2.80743 -2053.53 ENERGY: 2357 2593.6354 3630.6639 5658.6364 6.7121 -91672.6455 2822.5128 0.0000 0.0000 0.0000 -76960.4849 0.0000 -76960.4849 -76960.4849 0.0000 -3101.2731 -3093.9246 369451.9076 -3101.2731 -3093.9246 LINE MINIMIZER BRACKET: DX 0.000366806 0.000236983 DU -0.521057 0.218516 DUDX -2751.77 31.1516 1829.35 PRESSURE: 2358 -3606.2 -82.8664 -52.3173 -82.8664 -3640.95 -6.11915 -52.3173 -6.11915 -2057.25 GPRESSURE: 2358 -3595.54 -88.7608 -50.4022 -84.1076 -3632.56 -8.6455 -53.2953 -2.94129 -2053.66 ENERGY: 2358 2593.6816 3630.6709 5658.6388 6.7124 -91672.5871 2822.4042 0.0000 0.0000 0.0000 -76960.4791 0.0000 -76960.4791 -76960.4791 0.0000 -3101.4683 -3093.9208 369451.9076 -3101.4683 -3093.9208 LINE MINIMIZER BRACKET: DX 3.66806e-05 0.000236983 DU -0.00581113 0.218516 DUDX -247.166 31.1516 1829.35 PRESSURE: 2359 -3606.01 -82.8006 -52.5878 -82.8006 -3640.96 -5.99401 -52.5878 -5.99401 -2056.91 GPRESSURE: 2359 -3595.55 -88.7106 -50.7437 -84.0413 -3632.68 -8.55534 -53.5442 -2.82288 -2053.54 ENERGY: 2359 2593.6397 3630.6645 5658.6366 6.7121 -91672.6399 2822.5019 0.0000 0.0000 0.0000 -76960.4851 0.0000 -76960.4851 -76960.4851 0.0000 -3101.2927 -3093.9245 369451.9076 -3101.2927 -3093.9245 LINE MINIMIZER BRACKET: DX 3.30125e-05 3.66806e-06 DU -0.00595803 0.000146896 DUDX -247.166 3.32754 31.1516 LINE MINIMIZER REDUCING GRADIENT FROM 6514.79 TO 6.51479 PRESSURE: 2360 -3597.73 -80.4335 -48.6559 -80.4335 -3633.04 -10.3313 -48.6559 -10.3313 -2054.08 GPRESSURE: 2360 -3598.14 -85.645 -48.0624 -81.4695 -3634 -12.8807 -50.0482 -6.94521 -2059.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360 2589.8998 3629.3337 5658.6001 6.7073 -91672.0698 2824.1697 0.0000 0.0000 0.0000 -76963.3592 0.0000 -76963.3592 -76963.3592 0.0000 -3094.9501 -3097.1114 369451.9076 -3094.9501 -3097.1114 PRESSURE: 2361 -3590.27 -77.9975 -44.7084 -77.9975 -3625.82 -14.6776 -44.7084 -14.6776 -2051.9 GPRESSURE: 2361 -3600.86 -82.5202 -45.3697 -78.8323 -3635.3 -17.2511 -46.5429 -11.1119 -2064.89 ENERGY: 2361 2587.7764 3628.4870 5658.5731 6.7047 -91671.4994 2825.9715 0.0000 0.0000 0.0000 -76963.9868 0.0000 -76963.9868 -76963.9868 0.0000 -3089.3312 -3100.3516 369451.9076 -3089.3312 -3100.3516 PRESSURE: 2362 -3577.65 -73.1744 -36.4735 -73.1744 -3613.6 -23.3329 -36.4735 -23.3329 -2049.65 GPRESSURE: 2362 -3606.51 -76.3502 -39.655 -73.6416 -3638 -26.0428 -39.2051 -19.5149 -2076.56 ENERGY: 2362 2588.3817 3628.2452 5658.5477 6.7059 -91670.3890 2829.9761 0.0000 0.0000 0.0000 -76958.5324 0.0000 -76958.5324 -76958.5324 0.0000 -3080.2976 -3107.0252 369451.9076 -3080.2976 -3107.0252 LINE MINIMIZER BRACKET: DX 0.000610878 0.00122176 DU -0.627549 5.4544 DUDX -2842.33 829.7 8175.03 PRESSURE: 2363 -3591.85 -78.5369 -45.6069 -78.5369 -3627.34 -13.7106 -45.6069 -13.7106 -2052.31 GPRESSURE: 2363 -3600.22 -83.2108 -45.9884 -79.4138 -3634.98 -16.2767 -47.3424 -10.1824 -2063.6 ENERGY: 2363 2588.1105 3628.6341 5658.5783 6.7051 -91671.6050 2825.5573 0.0000 0.0000 0.0000 -76964.0197 0.0000 -76964.0197 -76964.0197 0.0000 -3090.5008 -3099.5997 369451.9076 -3090.5008 -3099.5997 LINE MINIMIZER BRACKET: DX 0.000474408 0.00013647 DU -0.660414 0.0328659 DUDX -2842.33 9.35478 829.7 PRESSURE: 2364 -3592.41 -78.7236 -45.9192 -78.7236 -3627.88 -13.3835 -45.9192 -13.3835 -2052.46 GPRESSURE: 2364 -3600.01 -83.4506 -46.2033 -79.6163 -3634.87 -15.9476 -47.6207 -9.8681 -2063.15 ENERGY: 2364 2588.2456 3628.6910 5658.5802 6.7053 -91671.6442 2825.4149 0.0000 0.0000 0.0000 -76964.0073 0.0000 -76964.0073 -76964.0073 0.0000 -3090.9185 -3099.3418 369451.9076 -3090.9185 -3099.3418 LINE MINIMIZER BRACKET: DX 4.74408e-05 0.00013647 DU -0.0123255 0.0328659 DUDX -275.784 9.35478 829.7 PRESSURE: 2365 -3591.91 -78.5568 -45.6369 -78.5568 -3627.4 -13.6794 -45.6369 -13.6794 -2052.33 GPRESSURE: 2365 -3600.2 -83.236 -46.0086 -79.4354 -3634.97 -16.2455 -47.369 -10.1526 -2063.56 ENERGY: 2365 2588.1236 3628.6397 5658.5785 6.7051 -91671.6119 2825.5431 0.0000 0.0000 0.0000 -76964.0220 0.0000 -76964.0220 -76964.0220 0.0000 -3090.5454 -3099.5769 369451.9076 -3090.5454 -3099.5769 LINE MINIMIZER BRACKET: DX 4.26967e-05 4.74408e-06 DU -0.0146316 0.0023061 DUDX -275.784 -19.1627 9.35478 PRESSURE: 2366 -3591.9 -78.5549 -45.6338 -78.5549 -3627.39 -13.6827 -45.6338 -13.6827 -2052.33 GPRESSURE: 2366 -3600.21 -83.2336 -46.0065 -79.4334 -3634.97 -16.2489 -47.3662 -10.1558 -2063.56 ENERGY: 2366 2588.1223 3628.6391 5658.5784 6.7051 -91671.6114 2825.5445 0.0000 0.0000 0.0000 -76964.0219 0.0000 -76964.0219 -76964.0219 0.0000 -3090.5412 -3099.5794 369451.9076 -3090.5412 -3099.5794 LINE MINIMIZER BRACKET: DX 4.26967e-05 4.74408e-07 DU -0.0146316 1.90516e-05 DUDX -275.784 -19.1627 -16.311 PRESSURE: 2367 -3591.91 -78.5568 -45.6369 -78.5568 -3627.4 -13.6794 -45.6369 -13.6794 -2052.33 GPRESSURE: 2367 -3600.2 -83.236 -46.0086 -79.4354 -3634.97 -16.2455 -47.369 -10.1526 -2063.56 ENERGY: 2367 2588.1236 3628.6397 5658.5785 6.7051 -91671.6119 2825.5431 0.0000 0.0000 0.0000 -76964.0220 0.0000 -76964.0220 -76964.0220 0.0000 -3090.5454 -3099.5769 369451.9076 -3090.5454 -3099.5769 LINE MINIMIZER REDUCING GRADIENT FROM 5262.01 TO 5.26201 PRESSURE: 2368 -3597.01 -81.438 -49.3353 -81.438 -3631.73 -13.1193 -49.3353 -13.1193 -2054.15 GPRESSURE: 2368 -3600.74 -85.0653 -48.997 -81.7097 -3633.27 -14.5552 -50.489 -9.07642 -2059.4 ENERGY: 2368 2590.4315 3628.6267 5658.5648 6.6998 -91678.2082 2827.1612 0.0000 0.0000 0.0000 -76966.7242 0.0000 -76966.7242 -76966.7242 0.0000 -3094.2942 -3097.8025 369451.9076 -3094.2942 -3097.8025 PRESSURE: 2369 -3602.62 -84.2914 -53.0254 -84.2914 -3636.53 -12.5919 -53.0254 -12.5919 -2056.41 GPRESSURE: 2369 -3601.28 -86.8828 -51.9833 -83.9731 -3631.51 -12.9132 -53.6078 -8.05033 -2055.23 ENERGY: 2369 2593.7363 3628.9402 5658.5598 6.6985 -91684.7823 2828.8766 0.0000 0.0000 0.0000 -76967.9711 0.0000 -76967.9711 -76967.9711 0.0000 -3098.5207 -3096.0075 369451.9076 -3098.5207 -3096.0075 PRESSURE: 2370 -3615.39 -89.9422 -60.367 -89.9422 -3647.7 -11.428 -60.367 -11.428 -2062.43 GPRESSURE: 2370 -3602.38 -90.5137 -57.9372 -88.498 -3627.94 -9.56222 -59.8246 -5.9419 -2046.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370 2603.3322 3630.5471 5658.5754 6.7084 -91697.9583 2832.5983 0.0000 0.0000 0.0000 -76966.1969 0.0000 -76966.1969 -76966.1969 0.0000 -3108.5054 -3092.4380 369451.9076 -3108.5054 -3092.4380 LINE MINIMIZER BRACKET: DX 0.000640478 0.00128096 DU -1.24685 1.77414 DUDX -3039.7 -819.149 3617.84 PRESSURE: 2371 -3604.84 -85.3257 -54.4071 -85.3257 -3638.46 -12.3834 -54.4071 -12.3834 -2057.39 GPRESSURE: 2371 -3601.49 -87.5367 -53.1073 -84.7943 -3630.86 -12.295 -54.7787 -7.66207 -2053.7 ENERGY: 2371 2595.2183 3629.1399 5658.5601 6.6991 -91687.2354 2829.5388 0.0000 0.0000 0.0000 -76968.0792 0.0000 -76968.0792 -76968.0792 0.0000 -3100.2294 -3095.3500 369451.9076 -3100.2294 -3095.3500 LINE MINIMIZER BRACKET: DX 0.000238026 0.00104293 DU -0.10818 1.88232 DUDX -819.149 5.68935 3617.84 PRESSURE: 2372 -3604.62 -85.2341 -54.2724 -85.2341 -3638.27 -12.4127 -54.2724 -12.4127 -2057.28 GPRESSURE: 2372 -3601.47 -87.483 -52.9984 -84.724 -3630.93 -12.3647 -54.6648 -7.7091 -2053.85 ENERGY: 2372 2595.0639 3629.1179 5658.5600 6.6990 -91686.9908 2829.4720 0.0000 0.0000 0.0000 -76968.0780 0.0000 -76968.0780 -76968.0780 0.0000 -3100.0561 -3095.4164 369451.9076 -3100.0561 -3095.4164 LINE MINIMIZER BRACKET: DX 2.38026e-05 0.00104293 DU -0.00123845 1.88232 DUDX -76.7923 5.68935 3617.84 PRESSURE: 2373 -3604.82 -85.3162 -54.3929 -85.3162 -3638.44 -12.3857 -54.3929 -12.3857 -2057.38 GPRESSURE: 2373 -3601.49 -87.5312 -53.0958 -84.7869 -3630.86 -12.3013 -54.7666 -7.66617 -2053.72 ENERGY: 2373 2595.2028 3629.1377 5658.5601 6.6991 -91687.2106 2829.5321 0.0000 0.0000 0.0000 -76968.0789 0.0000 -76968.0789 -76968.0789 0.0000 -3100.2117 -3095.3563 369451.9076 -3100.2117 -3095.3563 LINE MINIMIZER BRACKET: DX 2.38026e-06 0.00104293 DU -0.000377854 1.88232 DUDX -2.55889 5.68935 3617.84 LINE MINIMIZER REDUCING GRADIENT FROM 6032.31 TO 6.03231 PRESSURE: 2374 -3603.73 -81.6275 -53.8592 -81.6275 -3641.35 -14.0581 -53.8592 -14.0581 -2062.22 GPRESSURE: 2374 -3596.41 -83.0252 -52.3216 -80.7208 -3629.35 -14.4554 -53.8415 -10.4687 -2054.79 ENERGY: 2374 2596.3567 3629.3208 5658.5438 6.7077 -91692.5735 2831.1596 0.0000 0.0000 0.0000 -76970.4849 0.0000 -76970.4849 -76970.4849 0.0000 -3102.4341 -3093.5146 369451.9076 -3102.4341 -3093.5146 PRESSURE: 2375 -3603.42 -77.94 -53.2406 -77.94 -3644.9 -15.6823 -53.2406 -15.6823 -2067.64 GPRESSURE: 2375 -3591.62 -78.5407 -51.4722 -76.6671 -3627.95 -16.5759 -52.8361 -13.2376 -2055.98 ENERGY: 2375 2598.9455 3629.8840 5658.5353 6.7191 -91698.0230 2832.8948 0.0000 0.0000 0.0000 -76971.0445 0.0000 -76971.0445 -76971.0445 0.0000 -3105.3183 -3091.8520 369451.9076 -3105.3183 -3091.8520 PRESSURE: 2376 -3604.59 -70.4573 -51.78 -70.4573 -3653.57 -18.9643 -51.78 -18.9643 -2079.9 GPRESSURE: 2376 -3582.35 -69.5109 -49.5771 -68.5058 -3625.25 -20.8934 -50.623 -18.8607 -2058.45 ENERGY: 2376 2608.4278 3632.1513 5658.5415 6.7502 -91708.8139 2836.6886 0.0000 0.0000 0.0000 -76966.2544 0.0000 -76966.2544 -76966.2544 0.0000 -3112.6860 -3088.6852 369451.9076 -3112.6860 -3088.6852 LINE MINIMIZER BRACKET: DX 0.000563674 0.00112735 DU -0.559576 4.79003 DUDX -2617.98 796.647 7627.76 PRESSURE: 2377 -3603.43 -78.7754 -53.3808 -78.7754 -3644.06 -15.3324 -53.3808 -15.3324 -2066.42 GPRESSURE: 2377 -3592.68 -79.5535 -51.6624 -77.5811 -3628.26 -16.1153 -53.0613 -12.6325 -2055.73 ENERGY: 2377 2598.2451 3629.7257 5658.5365 6.7163 -91696.8193 2832.4992 0.0000 0.0000 0.0000 -76971.0966 0.0000 -76971.0966 -76971.0966 0.0000 -3104.6367 -3092.2241 369451.9076 -3104.6367 -3092.2241 LINE MINIMIZER BRACKET: DX 0.000438197 0.000125476 DU -0.611664 0.0520876 DUDX -2617.98 36.5045 796.647 PRESSURE: 2378 -3603.44 -79.0586 -53.4308 -79.0586 -3643.77 -15.1953 -53.4308 -15.1953 -2065.98 GPRESSURE: 2378 -3593.05 -79.8985 -51.7298 -77.8934 -3628.36 -15.9386 -53.1413 -12.406 -2055.63 ENERGY: 2378 2598.0172 3629.6749 5658.5370 6.7154 -91696.3905 2832.3623 0.0000 0.0000 0.0000 -76971.0837 0.0000 -76971.0837 -76971.0837 0.0000 -3104.3964 -3092.3467 369451.9076 -3104.3964 -3092.3467 LINE MINIMIZER BRACKET: DX 4.38197e-05 0.000125476 DU -0.0128395 0.0520876 DUDX -228.988 36.5045 796.647 PRESSURE: 2379 -3603.43 -78.8072 -53.3855 -78.8072 -3644.03 -15.3187 -53.3855 -15.3187 -2066.37 GPRESSURE: 2379 -3592.72 -79.5916 -51.6687 -77.6159 -3628.27 -16.0978 -53.0691 -12.6096 -2055.72 ENERGY: 2379 2598.2219 3629.7205 5658.5365 6.7162 -91696.7768 2832.4855 0.0000 0.0000 0.0000 -76971.0962 0.0000 -76971.0962 -76971.0962 0.0000 -3104.6129 -3092.2366 369451.9076 -3104.6129 -3092.2366 LINE MINIMIZER BRACKET: DX 4.38197e-06 0.000125476 DU -0.000396293 0.0520876 DUDX 9.94012 36.5045 796.647 PRESSURE: 2380 -3603.43 -78.7754 -53.3808 -78.7754 -3644.06 -15.3324 -53.3808 -15.3324 -2066.42 GPRESSURE: 2380 -3592.68 -79.5535 -51.6624 -77.5811 -3628.26 -16.1153 -53.0613 -12.6325 -2055.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380 2598.2451 3629.7257 5658.5365 6.7163 -91696.8193 2832.4992 0.0000 0.0000 0.0000 -76971.0966 0.0000 -76971.0966 -76971.0966 0.0000 -3104.6367 -3092.2241 369451.9076 -3104.6367 -3092.2241 LINE MINIMIZER REDUCING GRADIENT FROM 6634.29 TO 6.63429 PRESSURE: 2381 -3590.92 -79.6769 -52.8346 -79.6769 -3632.44 -15.1207 -52.8346 -15.1207 -2053.98 GPRESSURE: 2381 -3585.06 -79.8744 -51.6151 -79.099 -3622.41 -17.2954 -52.5566 -13.4921 -2048.54 ENERGY: 2381 2595.9489 3628.9347 5658.4827 6.7168 -91697.9101 2834.0855 0.0000 0.0000 0.0000 -76973.7414 0.0000 -76973.7414 -76973.7414 0.0000 -3092.4483 -3085.3390 369451.9076 -3092.4483 -3085.3390 PRESSURE: 2382 -3578.93 -80.5556 -52.2325 -80.5556 -3621.37 -14.9104 -52.2325 -14.9104 -2042.06 GPRESSURE: 2382 -3577.41 -80.1862 -51.522 -80.6019 -3616.52 -18.511 -51.9959 -14.3887 -2041.37 ENERGY: 2382 2594.8134 3628.5571 5658.4386 6.7185 -91698.9518 2835.7818 0.0000 0.0000 0.0000 -76974.6426 0.0000 -76974.6426 -76974.6426 0.0000 -3080.7847 -3078.4327 369451.9076 -3080.7847 -3078.4327 PRESSURE: 2383 -3556.88 -82.2485 -50.9341 -82.2485 -3601 -14.3995 -50.9341 -14.3995 -2019.79 GPRESSURE: 2383 -3562.41 -80.7612 -51.2561 -83.5719 -3604.77 -20.9581 -50.7879 -16.1699 -2027.06 ENERGY: 2383 2596.0298 3629.0404 5658.3791 6.7251 -91701.0720 2839.5060 0.0000 0.0000 0.0000 -76971.3916 0.0000 -76971.3916 -76971.3916 0.0000 -3059.2230 -3064.7484 369451.9076 -3059.2230 -3064.7484 LINE MINIMIZER BRACKET: DX 0.000524097 0.00104819 DU -0.901148 3.25093 DUDX -3417.54 -198.943 6246.17 PRESSURE: 2384 -3576.62 -80.7252 -52.0977 -80.7252 -3619.2 -14.8595 -52.0977 -14.8595 -2039.74 GPRESSURE: 2384 -3575.91 -80.2423 -51.4898 -80.8977 -3615.32 -18.749 -51.8688 -14.5603 -2039.93 ENERGY: 2384 2594.7256 3628.5311 5658.4309 6.7189 -91699.1590 2836.1343 0.0000 0.0000 0.0000 -76974.6181 0.0000 -76974.6181 -76974.6181 0.0000 -3078.5199 -3077.0544 369451.9076 -3078.5199 -3077.0544 LINE MINIMIZER BRACKET: DX 0.000524097 0.000104819 DU -0.901148 0.0244451 DUDX -3417.54 -198.943 445.118 PRESSURE: 2385 -3578.4 -80.5882 -52.2018 -80.5882 -3620.88 -14.9119 -52.2018 -14.9119 -2041.53 GPRESSURE: 2385 -3577.07 -80.1926 -51.5146 -80.6641 -3616.25 -18.5784 -51.967 -14.4416 -2041.04 ENERGY: 2385 2594.7890 3628.5496 5658.4368 6.7186 -91699.0060 2835.8625 0.0000 0.0000 0.0000 -76974.6494 0.0000 -76974.6494 -76974.6494 0.0000 -3080.2681 -3078.1220 369451.9076 -3080.2681 -3078.1220 LINE MINIMIZER BRACKET: DX 2.41269e-05 8.06925e-05 DU -0.006843 0.0312881 DUDX -198.943 -50.6953 445.118 PRESSURE: 2386 -3578.22 -80.5995 -52.1868 -80.5995 -3620.7 -14.9131 -52.1868 -14.9131 -2041.36 GPRESSURE: 2386 -3576.95 -80.1951 -51.5074 -80.6848 -3616.15 -18.6021 -51.9523 -14.4594 -2040.94 ENERGY: 2386 2594.7815 3628.5473 5658.4362 6.7186 -91699.0213 2835.8896 0.0000 0.0000 0.0000 -76974.6481 0.0000 -76974.6481 -76974.6481 0.0000 -3080.0928 -3078.0151 369451.9076 -3080.0928 -3078.0151 LINE MINIMIZER BRACKET: DX 2.41269e-05 8.06925e-06 DU -0.006843 0.00128608 DUDX -198.943 -50.6953 -1.12424 PRESSURE: 2387 -3578.4 -80.5882 -52.2018 -80.5882 -3620.88 -14.9119 -52.2018 -14.9119 -2041.53 GPRESSURE: 2387 -3577.07 -80.1926 -51.5146 -80.6641 -3616.25 -18.5784 -51.9669 -14.4416 -2041.04 ENERGY: 2387 2594.7890 3628.5496 5658.4368 6.7186 -91699.0060 2835.8625 0.0000 0.0000 0.0000 -76974.6494 0.0000 -76974.6494 -76974.6494 0.0000 -3080.2681 -3078.1220 369451.9076 -3080.2681 -3078.1220 LINE MINIMIZER REDUCING GRADIENT FROM 4767.43 TO 4.76743 PRESSURE: 2388 -3572.68 -81.7621 -51.5381 -81.7621 -3616.39 -14.2422 -51.5381 -14.2422 -2042.42 GPRESSURE: 2388 -3577.66 -80.4949 -51.222 -82.2989 -3619.85 -17.5142 -51.6665 -12.3394 -2046.9 ENERGY: 2388 2592.4792 3628.2953 5658.3552 6.7168 -91700.7248 2838.0480 0.0000 0.0000 0.0000 -76976.8302 0.0000 -76976.8302 -76976.8302 0.0000 -3077.1616 -3081.4682 369451.9076 -3077.1616 -3081.4682 PRESSURE: 2389 -3567.36 -82.9021 -50.824 -82.9021 -3612.38 -13.5622 -50.824 -13.5622 -2043.71 GPRESSURE: 2389 -3578.27 -80.7671 -50.886 -83.9092 -3623.52 -16.4569 -51.3235 -10.2446 -2052.79 ENERGY: 2389 2591.0396 3628.3617 5658.2817 6.7175 -91702.4556 2840.3044 0.0000 0.0000 0.0000 -76977.7506 0.0000 -76977.7506 -76977.7506 0.0000 -3074.4837 -3084.8587 369451.9076 -3074.4837 -3084.8587 PRESSURE: 2390 -3558.16 -85.1537 -49.3697 -85.1537 -3605.59 -12.1102 -49.3697 -12.1102 -2047.46 GPRESSURE: 2390 -3579.77 -81.3102 -50.2204 -87.1287 -3630.87 -14.3039 -50.6337 -6.02644 -2064.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390 2590.7689 3629.4567 5658.1586 6.7266 -91705.9454 2845.0319 0.0000 0.0000 0.0000 -76975.8028 0.0000 -76975.8028 -76975.8028 0.0000 -3070.4035 -3091.7625 369451.9076 -3070.4035 -3091.7625 LINE MINIMIZER BRACKET: DX 0.000599139 0.00119828 DU -0.92038 1.94782 DUDX -2645.11 -523.553 3718.49 PRESSURE: 2391 -3566.17 -83.1869 -50.6524 -83.1869 -3611.47 -13.3971 -50.6524 -13.3971 -2044.08 GPRESSURE: 2391 -3578.46 -80.8422 -50.8088 -84.3093 -3624.42 -16.203 -51.2425 -9.73761 -2054.22 ENERGY: 2391 2590.8207 3628.4265 5658.2650 6.7181 -91702.8890 2840.8649 0.0000 0.0000 0.0000 -76977.7938 0.0000 -76977.7938 -76977.7938 0.0000 -3073.9066 -3085.7015 369451.9076 -3073.9066 -3085.7015 LINE MINIMIZER BRACKET: DX 0.000145962 0.00105232 DU -0.0432708 1.99109 DUDX -523.553 -6.7744 3718.49 PRESSURE: 2392 -3565.32 -83.3719 -50.5227 -83.3719 -3610.82 -13.282 -50.5227 -13.282 -2044.36 GPRESSURE: 2392 -3578.59 -80.8754 -50.7472 -84.5791 -3625.05 -16.0235 -51.1794 -9.37693 -2055.26 ENERGY: 2392 2590.6948 3628.4850 5658.2532 6.7186 -91703.1923 2841.2717 0.0000 0.0000 0.0000 -76977.7690 0.0000 -76977.7690 -76977.7690 0.0000 -3073.4962 -3086.3005 369451.9076 -3073.4962 -3086.3005 LINE MINIMIZER BRACKET: DX 0.000145962 0.000105232 DU -0.0432708 0.024887 DUDX -523.553 -6.7744 365.817 PRESSURE: 2393 -3566.08 -83.2028 -50.6457 -83.2028 -3611.4 -13.3856 -50.6457 -13.3856 -2044.1 GPRESSURE: 2393 -3578.47 -80.843 -50.8088 -84.3339 -3624.48 -16.1851 -51.2425 -9.70123 -2054.32 ENERGY: 2393 2590.8069 3628.4319 5658.2638 6.7181 -91702.9137 2840.9055 0.0000 0.0000 0.0000 -76977.7875 0.0000 -76977.7875 -76977.7875 0.0000 -3073.8591 -3085.7556 369451.9076 -3073.8591 -3085.7556 LINE MINIMIZER BRACKET: DX 0.000145962 1.05232e-05 DU -0.0432708 0.00636257 DUDX -523.553 -6.7744 30.4743 PRESSURE: 2394 -3566.16 -83.1909 -50.654 -83.1909 -3611.46 -13.3938 -50.654 -13.3938 -2044.08 GPRESSURE: 2394 -3578.46 -80.8446 -50.8112 -84.3142 -3624.42 -16.1991 -51.2448 -9.73191 -2054.23 ENERGY: 2394 2590.8193 3628.4270 5658.2649 6.7181 -91702.8898 2840.8690 0.0000 0.0000 0.0000 -76977.7915 0.0000 -76977.7915 -76977.7915 0.0000 -3073.9001 -3085.7051 369451.9076 -3073.9001 -3085.7051 LINE MINIMIZER BRACKET: DX 0.000145962 1.05232e-06 DU -0.0432708 0.00235326 DUDX -523.553 -6.7744 -3.04228 PRESSURE: 2395 -3566.17 -83.1869 -50.6524 -83.1869 -3611.47 -13.3971 -50.6524 -13.3971 -2044.08 GPRESSURE: 2395 -3578.46 -80.8421 -50.8088 -84.3093 -3624.42 -16.203 -51.2425 -9.73761 -2054.22 ENERGY: 2395 2590.8207 3628.4265 5658.2650 6.7181 -91702.8890 2840.8649 0.0000 0.0000 0.0000 -76977.7938 0.0000 -76977.7938 -76977.7938 0.0000 -3073.9066 -3085.7015 369451.9076 -3073.9066 -3085.7015 LINE MINIMIZER REDUCING GRADIENT FROM 5035.8 TO 5.0358 PRESSURE: 2396 -3568.81 -81.2894 -51.535 -81.2894 -3613.78 -14.6965 -51.535 -14.6965 -2042.96 GPRESSURE: 2396 -3575.84 -78.9413 -52.0111 -82.1595 -3622.08 -17.4743 -51.638 -10.8511 -2048.28 ENERGY: 2396 2591.8348 3628.9420 5658.1947 6.7110 -91708.5162 2842.9810 0.0000 0.0000 0.0000 -76979.8527 0.0000 -76979.8527 -76979.8527 0.0000 -3075.1867 -3082.0655 369451.9076 -3075.1867 -3082.0655 PRESSURE: 2397 -3571.86 -79.3606 -52.3816 -79.3606 -3616.47 -15.9704 -52.3816 -15.9704 -2042.26 GPRESSURE: 2397 -3573.27 -77.0164 -53.181 -79.9886 -3619.75 -18.7204 -52.0028 -11.9385 -2042.42 ENERGY: 2397 2593.8606 3629.7400 5658.1306 6.7069 -91714.1241 2845.1660 0.0000 0.0000 0.0000 -76980.5199 0.0000 -76980.5199 -76980.5199 0.0000 -3076.8634 -3078.4809 369451.9076 -3076.8634 -3078.4809 PRESSURE: 2398 -3579.35 -75.4971 -53.8728 -75.4971 -3623.11 -18.5645 -53.8728 -18.5645 -2042.11 GPRESSURE: 2398 -3568.48 -73.1945 -55.3266 -75.6588 -3615.26 -21.2606 -52.5518 -14.1609 -2030.97 ENERGY: 2398 2600.9506 3632.1819 5658.0214 6.7075 -91725.3940 2849.7448 0.0000 0.0000 0.0000 -76977.7879 0.0000 -76977.7879 -76977.7879 0.0000 -3081.5224 -3071.5697 369451.9076 -3081.5224 -3071.5697 LINE MINIMIZER BRACKET: DX 0.000546481 0.00109296 DU -0.667159 2.73197 DUDX -2525.44 -14.0843 5012.72 PRESSURE: 2399 -3572.52 -78.979 -52.5457 -78.979 -3617.04 -16.2364 -52.5457 -16.2364 -2042.16 GPRESSURE: 2399 -3572.77 -76.6377 -53.4102 -79.5597 -3619.28 -18.982 -52.0715 -12.1669 -2041.24 ENERGY: 2399 2594.3873 3629.9335 5658.1186 6.7064 -91715.2374 2845.6113 0.0000 0.0000 0.0000 -76980.4802 0.0000 -76980.4802 -76980.4802 0.0000 -3077.2400 -3077.7631 369451.9076 -3077.2400 -3077.7631 LINE MINIMIZER BRACKET: DX 0.000546481 0.000109296 DU -0.667159 0.039632 DUDX -2525.44 -14.0843 488.325 PRESSURE: 2400 -3571.92 -79.3254 -52.3961 -79.3254 -3616.53 -16.0005 -52.3961 -16.0005 -2042.25 GPRESSURE: 2400 -3573.22 -76.9814 -53.2019 -79.9491 -3619.71 -18.7501 -52.0076 -11.9653 -2042.3 TIMING: 2400 CPU: 333.009, 0.141805/step Wall: 333.009, 0.141805/step, 0.0630244 hours remaining, 2584.164062 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: 2400 2593.9115 3629.7589 5658.1294 6.7069 -91714.2356 2845.2104 0.0000 0.0000 0.0000 -76980.5186 0.0000 -76980.5186 -76980.5186 0.0000 -3076.9005 -3078.4093 369451.9076 -3076.9005 -3078.4093 LINE MINIMIZER BRACKET: DX 0.000546481 1.09296e-05 DU -0.667159 0.00128952 DUDX -2525.44 -14.0843 36.1495 PRESSURE: 2401 -3571.87 -79.3564 -52.3832 -79.3564 -3616.47 -15.9731 -52.3832 -15.9731 -2042.26 GPRESSURE: 2401 -3573.27 -77.0123 -53.1832 -79.9839 -3619.75 -18.7229 -52.0034 -11.9408 -2042.41 ENERGY: 2401 2593.8657 3629.7419 5658.1305 6.7069 -91714.1356 2845.1704 0.0000 0.0000 0.0000 -76980.5201 0.0000 -76980.5201 -76980.5201 0.0000 -3076.8674 -3078.4741 369451.9076 -3076.8674 -3078.4741 LINE MINIMIZER BRACKET: DX 1.09296e-06 9.83666e-06 DU -0.000247135 0.00153665 DUDX -14.0843 -9.0605 36.1495 PRESSURE: 2402 -3571.87 -79.3529 -52.3845 -79.3529 -3616.48 -15.9764 -52.3845 -15.9764 -2042.26 GPRESSURE: 2402 -3573.27 -77.0089 -53.1851 -79.9801 -3619.74 -18.7262 -52.0037 -11.944 -2042.39 ENERGY: 2402 2593.8703 3629.7436 5658.1304 6.7069 -91714.1450 2845.1744 0.0000 0.0000 0.0000 -76980.5194 0.0000 -76980.5194 -76980.5194 0.0000 -3076.8701 -3078.4670 369451.9076 -3076.8701 -3078.4670 LINE MINIMIZER BRACKET: DX 1.09296e-06 9.83666e-07 DU -0.000247135 0.000766052 DUDX -14.0843 -9.0605 -4.53717 PRESSURE: 2403 -3571.87 -79.3564 -52.3832 -79.3564 -3616.47 -15.9731 -52.3832 -15.9731 -2042.26 GPRESSURE: 2403 -3573.27 -77.0123 -53.1832 -79.9839 -3619.75 -18.7229 -52.0034 -11.9408 -2042.41 ENERGY: 2403 2593.8657 3629.7419 5658.1305 6.7069 -91714.1356 2845.1704 0.0000 0.0000 0.0000 -76980.5201 0.0000 -76980.5201 -76980.5201 0.0000 -3076.8674 -3078.4741 369451.9076 -3076.8674 -3078.4741 LINE MINIMIZER REDUCING GRADIENT FROM 6044.2 TO 6.0442 PRESSURE: 2404 -3582.33 -79.992 -51.4747 -79.992 -3626.79 -14.0053 -51.4747 -14.0053 -2049.96 GPRESSURE: 2404 -3576.86 -78.1986 -53.2297 -80.4012 -3621.99 -17.3311 -51.5462 -10.7172 -2044.16 ENERGY: 2404 2595.3138 3630.6627 5658.0532 6.7063 -91720.9482 2847.4465 0.0000 0.0000 0.0000 -76982.7658 0.0000 -76982.7658 -76982.7658 0.0000 -3086.3604 -3081.0014 369451.9076 -3086.3604 -3081.0014 PRESSURE: 2405 -3593.27 -80.6188 -50.5451 -80.6188 -3637.67 -12.0274 -50.5451 -12.0274 -2058.11 GPRESSURE: 2405 -3580.5 -79.3813 -53.2499 -80.8193 -3624.36 -15.938 -51.0622 -9.4912 -2045.98 ENERGY: 2405 2597.7212 3631.9014 5657.9834 6.7074 -91727.7880 2849.7990 0.0000 0.0000 0.0000 -76983.6757 0.0000 -76983.6757 -76983.6757 0.0000 -3096.3501 -3083.6127 369451.9076 -3096.3501 -3083.6127 PRESSURE: 2406 -3616.76 -81.8524 -48.6108 -81.8524 -3660.74 -8.01419 -48.6108 -8.01419 -2075.72 GPRESSURE: 2406 -3588.08 -81.7636 -53.2018 -81.6608 -3629.08 -13.1202 -49.9975 -7.01149 -2049.83 ENERGY: 2406 2605.4175 3635.3331 5657.8664 6.7145 -91741.4774 2854.7377 0.0000 0.0000 0.0000 -76981.4081 0.0000 -76981.4081 -76981.4081 0.0000 -3117.7386 -3088.9938 369451.9076 -3117.7386 -3088.9938 LINE MINIMIZER BRACKET: DX 0.000486734 0.000973469 DU -0.909956 2.2676 DUDX -3244.34 -441.19 5176.61 PRESSURE: 2407 -3595.55 -80.7377 -50.3394 -80.7377 -3639.9 -11.6324 -50.3394 -11.6324 -2059.8 GPRESSURE: 2407 -3581.26 -79.6128 -53.2347 -80.8963 -3624.84 -15.6604 -50.9454 -9.24739 -2046.36 ENERGY: 2407 2598.3178 3632.1873 5657.9703 6.7078 -91729.1684 2850.2788 0.0000 0.0000 0.0000 -76983.7064 0.0000 -76983.7064 -76983.7064 0.0000 -3098.4170 -3084.1540 369451.9076 -3098.4170 -3084.1540 LINE MINIMIZER BRACKET: DX 9.73469e-05 0.000876122 DU -0.0306471 2.29824 DUDX -441.19 119.9 5176.61 PRESSURE: 2408 -3595.24 -80.7224 -50.3679 -80.7224 -3639.61 -11.6878 -50.3679 -11.6878 -2059.56 GPRESSURE: 2408 -3581.16 -79.5819 -53.2368 -80.8865 -3624.79 -15.6998 -50.9616 -9.28225 -2046.31 ENERGY: 2408 2598.2333 3632.1471 5657.9721 6.7077 -91728.9836 2850.2125 0.0000 0.0000 0.0000 -76983.7110 0.0000 -76983.7110 -76983.7110 0.0000 -3098.1367 -3084.0852 369451.9076 -3098.1367 -3084.0852 LINE MINIMIZER BRACKET: DX 8.39223e-05 1.34245e-05 DU -0.0352271 0.00457999 DUDX -441.19 42.4965 119.9 PRESSURE: 2409 -3595.04 -80.7094 -50.3863 -80.7094 -3639.41 -11.726 -50.3863 -11.726 -2059.41 GPRESSURE: 2409 -3581.09 -79.5595 -53.2386 -80.8767 -3624.74 -15.7281 -50.9725 -9.30722 -2046.28 ENERGY: 2409 2598.1808 3632.1221 5657.9732 6.7077 -91728.8633 2850.1710 0.0000 0.0000 0.0000 -76983.7085 0.0000 -76983.7085 -76983.7085 0.0000 -3097.9566 -3084.0369 369451.9076 -3097.9566 -3084.0369 LINE MINIMIZER BRACKET: DX 8.39223e-06 1.34245e-05 DU -0.00248117 0.00457999 DUDX -5.86808 42.4965 119.9 LINE MINIMIZER REDUCING GRADIENT FROM 5422.14 TO 5.42214 PRESSURE: 2410 -3585.96 -79.928 -51.5959 -79.928 -3634.78 -12.6735 -51.5959 -12.6735 -2050.74 GPRESSURE: 2410 -3576.86 -79.1695 -54.8447 -80.2442 -3624.25 -16.6265 -53.7411 -10.0685 -2042.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410 2596.2213 3631.3338 5657.9064 6.6971 -91729.9122 2851.8391 0.0000 0.0000 0.0000 -76985.9146 0.0000 -76985.9146 -76985.9146 0.0000 -3090.4964 -3081.2688 369451.9076 -3090.4964 -3081.2688 PRESSURE: 2411 -3577.31 -79.0369 -52.8247 -79.0369 -3630.55 -13.5776 -52.8247 -13.5776 -2042.4 GPRESSURE: 2411 -3572.69 -78.6823 -56.4697 -79.5141 -3623.77 -17.4908 -56.5275 -10.7929 -2039.09 ENERGY: 2411 2595.0403 3630.8134 5657.8453 6.6872 -91730.9389 2853.5737 0.0000 0.0000 0.0000 -76986.9790 0.0000 -76986.9790 -76986.9790 0.0000 -3083.4226 -3078.5188 369451.9076 -3083.4226 -3078.5188 PRESSURE: 2412 -3561.2 -77.2482 -55.1433 -77.2482 -3623.26 -15.4034 -55.1433 -15.4034 -2026.88 GPRESSURE: 2412 -3564.42 -77.727 -59.5749 -78.0852 -3622.83 -19.2623 -61.9513 -12.2782 -2032.01 ENERGY: 2412 2595.0150 3630.5768 5657.7406 6.6697 -91732.9431 2857.2473 0.0000 0.0000 0.0000 -76985.6937 0.0000 -76985.6937 -76985.6937 0.0000 -3070.4480 -3073.0863 369451.9076 -3070.4480 -3073.0863 LINE MINIMIZER BRACKET: DX 0.00050361 0.00100722 DU -1.06438 1.28526 DUDX -3201.96 -979.509 3474.08 PRESSURE: 2413 -3573.64 -78.6492 -53.3562 -78.6492 -3628.84 -13.9752 -53.3562 -13.9752 -2038.89 GPRESSURE: 2413 -3570.85 -78.47 -57.1709 -79.2027 -3623.57 -17.8728 -57.7347 -11.1129 -2037.53 ENERGY: 2413 2594.7699 3630.6709 5657.8206 6.6831 -91731.3628 2854.3480 0.0000 0.0000 0.0000 -76987.0702 0.0000 -76987.0702 -76987.0702 0.0000 -3080.4552 -3077.3147 369451.9076 -3080.4552 -3077.3147 LINE MINIMIZER BRACKET: DX 0.0002187 0.000788519 DU -0.0912568 1.37652 DUDX -979.509 -13.4598 3474.08 PRESSURE: 2414 -3572.35 -78.5022 -53.5367 -78.5022 -3628.24 -14.14 -53.5367 -14.14 -2037.64 GPRESSURE: 2414 -3570.21 -78.3879 -57.4126 -79.0846 -3623.49 -18.0333 -58.1581 -11.2506 -2036.97 ENERGY: 2414 2594.7085 3630.6319 5657.8120 6.6817 -91731.5217 2854.6303 0.0000 0.0000 0.0000 -76987.0573 0.0000 -76987.0573 -76987.0573 0.0000 -3079.4104 -3076.8887 369451.9076 -3079.4104 -3076.8887 LINE MINIMIZER BRACKET: DX 0.0002187 7.88519e-05 DU -0.0912568 0.0129408 DUDX -979.509 -13.4598 334.83 PRESSURE: 2415 -3573.5 -78.6334 -53.3798 -78.6334 -3628.77 -13.9927 -53.3798 -13.9927 -2038.75 GPRESSURE: 2415 -3570.78 -78.4608 -57.2009 -79.1897 -3623.55 -17.8897 -57.7824 -11.1279 -2037.46 ENERGY: 2415 2594.7629 3630.6667 5657.8197 6.6830 -91731.3696 2854.3762 0.0000 0.0000 0.0000 -76987.0611 0.0000 -76987.0611 -76987.0611 0.0000 -3080.3408 -3077.2626 369451.9076 -3080.3408 -3077.2626 LINE MINIMIZER BRACKET: DX 0.0002187 7.88519e-06 DU -0.0912568 0.00914194 DUDX -979.509 -13.4598 21.3743 PRESSURE: 2416 -3573.63 -78.647 -53.3585 -78.647 -3628.83 -13.9782 -53.3585 -13.9782 -2038.88 GPRESSURE: 2416 -3570.84 -78.4684 -57.1738 -79.2007 -3623.57 -17.8757 -57.7395 -11.1157 -2037.52 ENERGY: 2416 2594.7692 3630.6705 5657.8205 6.6831 -91731.3632 2854.3508 0.0000 0.0000 0.0000 -76987.0691 0.0000 -76987.0691 -76987.0691 0.0000 -3080.4435 -3077.3092 369451.9076 -3080.4435 -3077.3092 LINE MINIMIZER BRACKET: DX 0.0002187 7.88519e-07 DU -0.0912568 0.00116581 DUDX -979.509 -13.4598 -9.98307 PRESSURE: 2417 -3573.64 -78.6492 -53.3562 -78.6492 -3628.84 -13.9752 -53.3562 -13.9752 -2038.89 GPRESSURE: 2417 -3570.85 -78.47 -57.1709 -79.2027 -3623.57 -17.8728 -57.7347 -11.1129 -2037.53 ENERGY: 2417 2594.7699 3630.6709 5657.8206 6.6831 -91731.3628 2854.3480 0.0000 0.0000 0.0000 -76987.0702 0.0000 -76987.0702 -76987.0702 0.0000 -3080.4552 -3077.3147 369451.9076 -3080.4552 -3077.3147 LINE MINIMIZER REDUCING GRADIENT FROM 5571.1 TO 5.5711 PRESSURE: 2418 -3566.73 -76.9348 -51.5695 -76.9348 -3620.77 -13.8214 -51.5695 -13.8214 -2033.08 GPRESSURE: 2418 -3570.11 -76.6395 -54.1898 -77.2475 -3621.63 -17.1283 -55.5813 -10.6726 -2036.82 ENERGY: 2418 2592.9413 3629.9095 5657.7477 6.6774 -91732.2695 2855.7882 0.0000 0.0000 0.0000 -76989.2052 0.0000 -76989.2052 -76989.2052 0.0000 -3073.5270 -3076.1876 369451.9076 -3073.5270 -3076.1876 PRESSURE: 2419 -3560.19 -75.1675 -49.7559 -75.1675 -3613.12 -13.6263 -49.7559 -13.6263 -2027.64 GPRESSURE: 2419 -3569.37 -74.7662 -51.1784 -75.2489 -3619.74 -16.3444 -53.4011 -10.1925 -2036.14 ENERGY: 2419 2591.8547 3629.3939 5657.6805 6.6733 -91733.1635 2857.2900 0.0000 0.0000 0.0000 -76990.2712 0.0000 -76990.2712 -76990.2712 0.0000 -3066.9830 -3075.0849 369451.9076 -3066.9830 -3075.0849 PRESSURE: 2420 -3548.43 -71.637 -46.0593 -71.637 -3599.05 -13.3648 -46.0593 -13.3648 -2018.04 GPRESSURE: 2420 -3568.13 -71.0431 -45.0722 -71.285 -3616.01 -14.9184 -48.9579 -9.38036 -2035.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420 2591.9058 3629.1001 5657.5633 6.6697 -91735.0365 2860.4849 0.0000 0.0000 0.0000 -76989.3127 0.0000 -76989.3127 -76989.3127 0.0000 -3055.1695 -3073.0655 369451.9076 -3055.1695 -3073.0655 LINE MINIMIZER BRACKET: DX 0.000480306 0.000960612 DU -1.06592 0.958492 DUDX -3375.85 -1178.56 3223.13 PRESSURE: 2421 -3556.77 -74.2176 -48.7493 -74.2176 -3609.13 -13.5623 -48.7493 -13.5623 -2024.87 GPRESSURE: 2421 -3568.95 -73.7604 -49.517 -74.1786 -3618.7 -15.9649 -52.195 -9.97792 -2035.81 ENERGY: 2421 2591.5758 3629.2172 5657.6465 6.6717 -91733.6337 2858.1295 0.0000 0.0000 0.0000 -76990.3929 0.0000 -76990.3929 -76990.3929 0.0000 -3063.5898 -3074.4862 369451.9076 -3063.5898 -3074.4862 LINE MINIMIZER BRACKET: DX 0.0002601 0.000700512 DU -0.121723 1.08021 DUDX -1178.56 12.1648 3223.13 PRESSURE: 2422 -3557.11 -74.3068 -48.8601 -74.3068 -3609.54 -13.5656 -48.8601 -13.5656 -2025.15 GPRESSURE: 2422 -3568.99 -73.8546 -49.6935 -74.2792 -3618.82 -16.0004 -52.3252 -9.996 -2035.86 ENERGY: 2422 2591.5939 3629.2317 5657.6498 6.6719 -91733.5974 2858.0447 0.0000 0.0000 0.0000 -76990.4054 0.0000 -76990.4054 -76990.4054 0.0000 -3063.9351 -3074.5568 369451.9076 -3063.9351 -3074.5568 LINE MINIMIZER BRACKET: DX 0.00023409 2.601e-05 DU -0.134262 0.0125391 DUDX -1178.56 -106.953 12.1648 PRESSURE: 2423 -3557.08 -74.2971 -48.8502 -74.2971 -3609.5 -13.566 -48.8502 -13.566 -2025.13 GPRESSURE: 2423 -3568.99 -73.8444 -49.677 -74.2685 -3618.8 -15.9977 -52.3133 -9.99483 -2035.85 ENERGY: 2423 2591.5920 3629.2302 5657.6495 6.6719 -91733.6012 2858.0532 0.0000 0.0000 0.0000 -76990.4045 0.0000 -76990.4045 -76990.4045 0.0000 -3063.9007 -3074.5499 369451.9076 -3063.9007 -3074.5499 LINE MINIMIZER BRACKET: DX 0.00023409 2.601e-06 DU -0.134262 0.000959284 DUDX -1178.56 -106.953 -95.046 PRESSURE: 2424 -3557.11 -74.3068 -48.8601 -74.3068 -3609.54 -13.5656 -48.8601 -13.5656 -2025.15 GPRESSURE: 2424 -3568.99 -73.8546 -49.6935 -74.2792 -3618.82 -16.0004 -52.3252 -9.996 -2035.86 ENERGY: 2424 2591.5939 3629.2317 5657.6498 6.6719 -91733.5974 2858.0447 0.0000 0.0000 0.0000 -76990.4054 0.0000 -76990.4054 -76990.4054 0.0000 -3063.9351 -3074.5568 369451.9076 -3063.9351 -3074.5568 LINE MINIMIZER REDUCING GRADIENT FROM 5171.57 TO 5.17157 PRESSURE: 2425 -3557.31 -74.0414 -50.8272 -74.0414 -3609.46 -15.0604 -50.8272 -15.0604 -2025.57 GPRESSURE: 2425 -3563.19 -74.0476 -51.2156 -73.9425 -3614.89 -17.6426 -53.8856 -11.8829 -2031.08 ENERGY: 2425 2593.1815 3629.1672 5657.5860 6.6709 -91738.6279 2859.6080 0.0000 0.0000 0.0000 -76992.4143 0.0000 -76992.4143 -76992.4143 0.0000 -3064.1160 -3069.7204 369451.9076 -3064.1160 -3069.7204 PRESSURE: 2426 -3557.97 -73.7699 -52.8178 -73.7699 -3609.79 -16.5983 -52.8178 -16.5983 -2026.34 GPRESSURE: 2426 -3557.5 -74.2321 -52.7617 -73.5986 -3611.02 -19.3403 -55.4659 -13.8224 -2026.36 ENERGY: 2426 2595.5678 3629.3285 5657.5276 6.6720 -91743.6868 2861.2237 0.0000 0.0000 0.0000 -76993.3672 0.0000 -76993.3672 -76993.3672 0.0000 -3064.6986 -3064.9594 369451.9076 -3064.6986 -3064.9594 PRESSURE: 2427 -3560.24 -73.039 -56.6452 -73.039 -3611.45 -19.573 -56.6452 -19.573 -2028.92 GPRESSURE: 2427 -3546.1 -74.4103 -55.6929 -72.7245 -3603.27 -22.6596 -58.4764 -17.6289 -2017.03 ENERGY: 2427 2602.7361 3630.3282 5657.4270 6.6801 -91753.7055 2864.6202 0.0000 0.0000 0.0000 -76991.9140 0.0000 -76991.9140 -76991.9140 0.0000 -3066.8691 -3055.4698 369451.9076 -3066.8691 -3055.4698 LINE MINIMIZER BRACKET: DX 0.000488346 0.000976692 DU -0.952919 1.45317 DUDX -2959.23 -744.365 3695.38 PRESSURE: 2428 -3558.26 -73.6604 -53.4805 -73.6604 -3610.01 -17.105 -53.4805 -17.105 -2026.67 GPRESSURE: 2428 -3555.61 -74.2741 -53.2763 -73.4679 -3609.77 -19.9008 -55.9948 -14.4647 -2024.78 ENERGY: 2428 2596.5411 3629.4325 5657.5093 6.6728 -91745.3763 2861.7745 0.0000 0.0000 0.0000 -76993.4461 0.0000 -76993.4461 -76993.4461 0.0000 -3064.9779 -3063.3843 369451.9076 -3064.9779 -3063.3843 LINE MINIMIZER BRACKET: DX 0.000162846 0.000813846 DU -0.0788982 1.53207 DUDX -744.365 -5.09886 3695.38 LINE MINIMIZER REDUCING GRADIENT FROM 5985.36 TO 5.98536 PRESSURE: 2429 -3564.32 -73.7956 -53.8542 -73.7956 -3616.14 -15.6738 -53.8542 -15.6738 -2030.93 GPRESSURE: 2429 -3556.4 -74.9748 -53.6259 -73.8346 -3611.25 -18.1765 -56.1392 -12.6006 -2024.47 ENERGY: 2429 2598.0110 3629.6184 5657.4457 6.6803 -91750.8993 2863.6273 0.0000 0.0000 0.0000 -76995.5166 0.0000 -76995.5166 -76995.5166 0.0000 -3070.4661 -3064.0420 369451.9076 -3070.4661 -3064.0420 PRESSURE: 2430 -3570.84 -73.904 -54.2238 -73.904 -3622.72 -14.2698 -54.2238 -14.2698 -2035.58 GPRESSURE: 2430 -3557.29 -75.6456 -53.9775 -74.1758 -3612.79 -16.4923 -56.2758 -10.7771 -2024.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430 2600.2052 3630.0626 5657.3879 6.6896 -91756.4396 2865.5401 0.0000 0.0000 0.0000 -76996.5541 0.0000 -76996.5541 -76996.5541 0.0000 -3076.3792 -3064.7627 369451.9076 -3076.3792 -3064.7627 PRESSURE: 2431 -3585.05 -74.1211 -54.8386 -74.1211 -3637.16 -11.4608 -54.8386 -11.4608 -2046.09 GPRESSURE: 2431 -3559.15 -76.9888 -54.5581 -74.8583 -3616.01 -13.1573 -56.4291 -7.16155 -2023.87 ENERGY: 2431 2606.7674 3631.7267 5657.2897 6.7133 -91767.5348 2869.5569 0.0000 0.0000 0.0000 -76995.4809 0.0000 -76995.4809 -76995.4809 0.0000 -3089.4313 -3066.3458 369451.9076 -3089.4313 -3066.3458 LINE MINIMIZER BRACKET: DX 0.000437259 0.000874517 DU -1.03753 1.07328 DUDX -3593.6 -1196.03 3619.6 PRESSURE: 2432 -3574.18 -73.9523 -54.4056 -73.9523 -3626.1 -13.5711 -54.4056 -13.5711 -2038.01 GPRESSURE: 2432 -3557.72 -75.9711 -54.1491 -74.3386 -3613.55 -15.6607 -56.3445 -9.87557 -2024.09 ENERGY: 2432 2601.5552 3630.3771 5657.3615 6.6948 -91759.1570 2866.5071 0.0000 0.0000 0.0000 -76996.6612 0.0000 -76996.6612 -76996.6612 0.0000 -3079.4290 -3065.1172 369451.9076 -3079.4290 -3065.1172 LINE MINIMIZER BRACKET: DX 0.00021581 0.000658707 DU -0.107087 1.18036 DUDX -1196.03 -10.4128 3619.6 PRESSURE: 2433 -3575.25 -73.966 -54.4498 -73.966 -3627.16 -13.3654 -54.4498 -13.3654 -2038.77 GPRESSURE: 2433 -3557.88 -76.0705 -54.1912 -74.3879 -3613.78 -15.4146 -56.354 -9.61014 -2024.06 ENERGY: 2433 2602.0024 3630.4857 5657.3537 6.6965 -91759.9988 2866.8054 0.0000 0.0000 0.0000 -76996.6552 0.0000 -76996.6552 -76996.6552 0.0000 -3080.3925 -3065.2411 369451.9076 -3080.3925 -3065.2411 LINE MINIMIZER BRACKET: DX 0.00021581 6.58707e-05 DU -0.107087 0.00607876 DUDX -1196.03 -10.4128 351.759 PRESSURE: 2434 -3574.28 -73.9514 -54.4127 -73.9514 -3626.21 -13.5547 -54.4127 -13.5547 -2038.08 GPRESSURE: 2434 -3557.73 -75.9787 -54.1561 -74.3411 -3613.57 -15.6402 -56.3482 -9.85313 -2024.08 ENERGY: 2434 2601.5992 3630.3877 5657.3607 6.6949 -91759.2389 2866.5369 0.0000 0.0000 0.0000 -76996.6595 0.0000 -76996.6595 -76996.6595 0.0000 -3079.5227 -3065.1273 369451.9076 -3079.5227 -3065.1273 LINE MINIMIZER BRACKET: DX 0.00021581 6.58707e-06 DU -0.107087 0.0017533 DUDX -1196.03 -10.4128 25.793 PRESSURE: 2435 -3574.19 -73.9525 -54.4061 -73.9525 -3626.11 -13.569 -54.4061 -13.569 -2038.01 GPRESSURE: 2435 -3557.72 -75.9721 -54.1496 -74.3391 -3613.55 -15.6582 -56.3446 -9.87285 -2024.09 ENERGY: 2435 2601.5596 3630.3782 5657.3614 6.6948 -91759.1653 2866.5101 0.0000 0.0000 0.0000 -76996.6612 0.0000 -76996.6612 -76996.6612 0.0000 -3079.4386 -3065.1184 369451.9076 -3079.4386 -3065.1184 LINE MINIMIZER BRACKET: DX 0.00021581 6.58707e-07 DU -0.107087 1.2074e-05 DUDX -1196.03 -10.4128 -6.79142 PRESSURE: 2436 -3574.18 -73.9523 -54.4056 -73.9523 -3626.1 -13.5711 -54.4056 -13.5711 -2038.01 GPRESSURE: 2436 -3557.72 -75.971 -54.1491 -74.3386 -3613.55 -15.6607 -56.3445 -9.87557 -2024.09 ENERGY: 2436 2601.5552 3630.3771 5657.3615 6.6948 -91759.1570 2866.5071 0.0000 0.0000 0.0000 -76996.6612 0.0000 -76996.6612 -76996.6612 0.0000 -3079.4290 -3065.1172 369451.9076 -3079.4290 -3065.1172 LINE MINIMIZER REDUCING GRADIENT FROM 5625.18 TO 5.62518 PRESSURE: 2437 -3567.84 -73.6887 -55.2959 -73.6887 -3619.59 -14.4357 -55.2959 -14.4357 -2032.66 GPRESSURE: 2437 -3558.18 -75.3728 -54.7939 -73.7422 -3612.53 -15.48 -56.5505 -10.1557 -2024.15 ENERGY: 2437 2599.1561 3629.5451 5657.3022 6.6999 -91759.3901 2868.0234 0.0000 0.0000 0.0000 -76998.6634 0.0000 -76998.6634 -76998.6634 0.0000 -3073.3646 -3064.9512 369451.9076 -3073.3646 -3064.9512 PRESSURE: 2438 -3561.9 -73.3934 -56.1422 -73.3934 -3613.45 -15.2742 -56.1422 -15.2742 -2027.71 GPRESSURE: 2438 -3558.68 -74.7464 -55.3998 -73.1161 -3611.5 -15.2812 -56.7215 -10.4142 -2024.27 ENERGY: 2438 2597.4454 3628.9426 5657.2482 6.7057 -91759.6316 2869.5968 0.0000 0.0000 0.0000 -76999.6929 0.0000 -76999.6929 -76999.6929 0.0000 -3067.6883 -3064.8165 369451.9076 -3067.6883 -3064.8165 PRESSURE: 2439 -3551.19 -72.6994 -57.8467 -72.6994 -3602.33 -17.0636 -57.8467 -17.0636 -2018.92 GPRESSURE: 2439 -3559.78 -73.4089 -56.6495 -71.7859 -3609.46 -15.0238 -57.0947 -11.0701 -2024.63 ENERGY: 2439 2596.0902 3628.4256 5657.1564 6.7192 -91760.1273 2872.9258 0.0000 0.0000 0.0000 -76998.8101 0.0000 -76998.8101 -76998.8101 0.0000 -3057.4782 -3064.6241 369451.9076 -3057.4782 -3064.6241 LINE MINIMIZER BRACKET: DX 0.000444067 0.000888134 DU -1.02951 0.882824 DUDX -3424.63 -1218.48 3213.26 PRESSURE: 2440 -3558.82 -73.2003 -56.639 -73.2003 -3610.21 -15.7543 -56.639 -15.7543 -2025.15 GPRESSURE: 2440 -3559 -74.3734 -55.7691 -72.7451 -3610.91 -15.1938 -56.8495 -10.5792 -2024.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440 2596.7973 3628.7087 5657.2208 6.7092 -91759.7689 2870.4887 0.0000 0.0000 0.0000 -76999.8443 0.0000 -76999.8443 -76999.8443 0.0000 -3064.7280 -3064.7568 369451.9076 -3064.7280 -3064.7568 LINE MINIMIZER BRACKET: DX 0.000244558 0.000643575 DU -0.151365 1.03419 DUDX -1218.48 -0.964604 3213.26 LINE MINIMIZER REDUCING GRADIENT FROM 4415.39 TO 4.41539 PRESSURE: 2441 -3552.57 -73.865 -59.053 -73.865 -3607 -16.5265 -59.053 -16.5265 -2021.14 GPRESSURE: 2441 -3556.71 -74.697 -57.9545 -73.3782 -3611.99 -16.072 -58.6904 -12.0371 -2023.41 ENERGY: 2441 2594.8866 3628.2518 5657.1629 6.7029 -91760.2979 2871.7315 0.0000 0.0000 0.0000 -77001.5623 0.0000 -77001.5623 -77001.5623 0.0000 -3060.2374 -3064.0345 369451.9076 -3060.2374 -3064.0345 PRESSURE: 2442 -3546.7 -74.479 -61.4615 -74.479 -3604.09 -17.3098 -61.4615 -17.3098 -2017.47 GPRESSURE: 2442 -3554.51 -74.9811 -60.1326 -73.9666 -3613.08 -16.9631 -60.5231 -13.5061 -2022.56 ENERGY: 2442 2593.5806 3627.9720 5657.1097 6.6981 -91760.8589 2873.0163 0.0000 0.0000 0.0000 -77002.4822 0.0000 -77002.4822 -77002.4822 0.0000 -3056.0859 -3063.3825 369451.9076 -3056.0859 -3063.3825 PRESSURE: 2443 -3535.79 -75.6456 -66.2219 -75.6456 -3599.36 -18.8325 -66.2219 -18.8325 -2011.02 GPRESSURE: 2443 -3550.15 -75.5072 -64.4293 -75.1055 -3615.48 -18.7047 -64.1179 -16.4002 -2021 ENERGY: 2443 2592.7830 3627.9434 5657.0170 6.6935 -91762.0053 2875.7172 0.0000 0.0000 0.0000 -77001.8511 0.0000 -77001.8511 -77001.8511 0.0000 -3048.7210 -3062.2084 369451.9076 -3048.7210 -3062.2084 LINE MINIMIZER BRACKET: DX 0.000485181 0.000970363 DU -0.919891 0.631013 DUDX -2705.34 -993.013 2440.48 PRESSURE: 2444 -3543.29 -74.8351 -62.9066 -74.8351 -3602.52 -17.7806 -62.9066 -17.7806 -2015.41 GPRESSURE: 2444 -3553.2 -75.1409 -61.4375 -74.3102 -3613.79 -17.4992 -61.6195 -14.3907 -2022.07 ENERGY: 2444 2593.0846 3627.8888 5657.0797 6.6961 -91761.2120 2873.8135 0.0000 0.0000 0.0000 -77002.6493 0.0000 -77002.6493 -77002.6493 0.0000 -3053.7398 -3063.0206 369451.9076 -3053.7398 -3063.0206 LINE MINIMIZER BRACKET: DX 0.000293186 0.000677177 DU -0.167138 0.798152 DUDX -993.013 43.1571 2440.48 PRESSURE: 2445 -3543.63 -74.8013 -62.7652 -74.8013 -3602.67 -17.7417 -62.7652 -17.7417 -2015.6 GPRESSURE: 2445 -3553.32 -75.1264 -61.3109 -74.2776 -3613.71 -17.4534 -61.5131 -14.3105 -2022.12 ENERGY: 2445 2593.1242 3627.8942 5657.0827 6.6962 -91761.1719 2873.7331 0.0000 0.0000 0.0000 -77002.6415 0.0000 -77002.6415 -77002.6415 0.0000 -3053.9644 -3063.0511 369451.9076 -3053.9644 -3063.0511 LINE MINIMIZER BRACKET: DX 2.93186e-05 0.000677177 DU -0.007814 0.798152 DUDX -60.4828 43.1571 2440.48 PRESSURE: 2446 -3543.33 -74.8307 -62.892 -74.8307 -3602.53 -17.7766 -62.892 -17.7766 -2015.43 GPRESSURE: 2446 -3553.21 -75.1385 -61.4244 -74.3057 -3613.78 -17.4945 -61.6085 -14.3826 -2022.08 ENERGY: 2446 2593.0884 3627.8893 5657.0800 6.6961 -91761.2073 2873.8055 0.0000 0.0000 0.0000 -77002.6480 0.0000 -77002.6480 -77002.6480 0.0000 -3053.7615 -3063.0231 369451.9076 -3053.7615 -3063.0231 LINE MINIMIZER BRACKET: DX 2.93186e-06 0.000677177 DU -0.00126702 0.798152 DUDX 32.7901 43.1571 2440.48 PRESSURE: 2447 -3543.29 -74.8351 -62.9066 -74.8351 -3602.52 -17.7806 -62.9066 -17.7806 -2015.41 GPRESSURE: 2447 -3553.2 -75.1409 -61.4375 -74.3102 -3613.79 -17.4992 -61.6195 -14.3907 -2022.07 ENERGY: 2447 2593.0846 3627.8888 5657.0797 6.6961 -91761.2120 2873.8135 0.0000 0.0000 0.0000 -77002.6493 0.0000 -77002.6493 -77002.6493 0.0000 -3053.7398 -3063.0206 369451.9076 -3053.7398 -3063.0206 LINE MINIMIZER REDUCING GRADIENT FROM 5620.52 TO 5.62052 PRESSURE: 2448 -3546.1 -74.5922 -62.8513 -74.5922 -3604.39 -15.5702 -62.8513 -15.5702 -2016.9 GPRESSURE: 2448 -3551.53 -75.2151 -61.1689 -74.5189 -3610.89 -16.2038 -61.3302 -13.0918 -2020.02 ENERGY: 2448 2593.9078 3628.0281 5657.0323 6.6866 -91765.2560 2875.0813 0.0000 0.0000 0.0000 -77004.5200 0.0000 -77004.5200 -77004.5200 0.0000 -3055.7972 -3060.8155 369451.9076 -3055.7972 -3060.8155 PRESSURE: 2449 -3549.32 -74.3712 -62.7779 -74.3712 -3606.6 -13.365 -62.7779 -13.365 -2018.74 GPRESSURE: 2449 -3549.95 -75.3135 -60.8886 -74.7472 -3607.96 -14.919 -61.0318 -11.7987 -2018.03 ENERGY: 2449 2595.4211 3628.3719 5656.9902 6.6794 -91769.2951 2876.3995 0.0000 0.0000 0.0000 -77005.4330 0.0000 -77005.4330 -77005.4330 0.0000 -3058.2213 -3058.6467 369451.9076 -3058.2213 -3058.6467 PRESSURE: 2450 -3556.82 -73.8082 -62.541 -73.8082 -3612.22 -9.07447 -62.541 -9.07447 -2023.54 GPRESSURE: 2450 -3546.85 -75.3845 -60.2503 -75.0784 -3602.25 -12.5001 -60.3513 -9.34809 -2014.24 TIMING: 2450 CPU: 340.056, 0.140939/step Wall: 340.056, 0.140939/step, 0.0606819 hours remaining, 2583.906250 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: 2450 2600.5202 3629.6724 5656.9220 6.6722 -91777.3827 2879.1924 0.0000 0.0000 0.0000 -77004.4035 0.0000 -77004.4035 -77004.4035 0.0000 -3064.1907 -3054.4478 369451.9076 -3064.1907 -3054.4478 LINE MINIMIZER BRACKET: DX 0.000414321 0.000828642 DU -0.913041 1.02952 DUDX -3321.65 -1019.38 3598.01 PRESSURE: 2451 -3550.91 -74.2647 -62.7553 -74.2647 -3607.65 -12.4024 -62.7553 -12.4024 -2019.66 GPRESSURE: 2451 -3549.26 -75.35 -60.774 -74.8439 -3606.59 -14.3727 -60.9079 -11.2487 -2017.11 ENERGY: 2451 2596.3289 3628.5936 5656.9730 6.6770 -91771.0856 2877.0104 0.0000 0.0000 0.0000 -77005.5026 0.0000 -77005.5026 -77005.5026 0.0000 -3059.4038 -3057.6521 369451.9076 -3059.4038 -3057.6521 LINE MINIMIZER BRACKET: DX 0.000186732 0.00064191 DU -0.0696164 1.09914 DUDX -1019.38 19.6192 3598.01 PRESSURE: 2452 -3550.75 -74.2712 -62.7509 -74.2712 -3607.54 -12.5018 -62.7509 -12.5018 -2019.57 GPRESSURE: 2452 -3549.33 -75.3421 -60.7787 -74.8305 -3606.73 -14.4301 -60.9141 -11.3066 -2017.21 ENERGY: 2452 2596.2318 3628.5696 5656.9747 6.6772 -91770.9108 2876.9488 0.0000 0.0000 0.0000 -77005.5087 0.0000 -77005.5087 -77005.5087 0.0000 -3059.2867 -3057.7558 369451.9076 -3059.2867 -3057.7558 LINE MINIMIZER BRACKET: DX 0.000168059 1.86732e-05 DU -0.075695 0.0060786 DUDX -1019.38 -84.3348 19.6192 PRESSURE: 2453 -3550.77 -74.2702 -62.7504 -74.2702 -3607.56 -12.4917 -62.7504 -12.4917 -2019.58 GPRESSURE: 2453 -3549.32 -75.3425 -60.7772 -74.8315 -3606.72 -14.4244 -60.9126 -11.3008 -2017.2 ENERGY: 2453 2596.2418 3628.5720 5656.9745 6.6772 -91770.9297 2876.9552 0.0000 0.0000 0.0000 -77005.5090 0.0000 -77005.5090 -77005.5090 0.0000 -3059.2996 -3057.7460 369451.9076 -3059.2996 -3057.7460 LINE MINIMIZER BRACKET: DX 1.92114e-06 1.6752e-05 DU -0.000314841 0.00639344 DUDX -84.3348 -73.6422 19.6192 PRESSURE: 2454 -3550.78 -74.2689 -62.7483 -74.2689 -3607.57 -12.4821 -62.7483 -12.4821 -2019.59 GPRESSURE: 2454 -3549.31 -75.3425 -60.7744 -74.832 -3606.7 -14.4185 -60.9093 -11.2946 -2017.19 ENERGY: 2454 2596.2504 3628.5742 5656.9744 6.6772 -91770.9455 2876.9607 0.0000 0.0000 0.0000 -77005.5087 0.0000 -77005.5087 -77005.5087 0.0000 -3059.3103 -3057.7368 369451.9076 -3059.3103 -3057.7368 LINE MINIMIZER BRACKET: DX 1.92114e-06 1.6752e-06 DU -0.000314841 0.000308543 DUDX -84.3348 -73.6422 -64.3259 PRESSURE: 2455 -3550.77 -74.2702 -62.7504 -74.2702 -3607.56 -12.4917 -62.7504 -12.4917 -2019.58 GPRESSURE: 2455 -3549.32 -75.3425 -60.7773 -74.8315 -3606.72 -14.4244 -60.9126 -11.3008 -2017.2 ENERGY: 2455 2596.2418 3628.5720 5656.9745 6.6772 -91770.9297 2876.9552 0.0000 0.0000 0.0000 -77005.5090 0.0000 -77005.5090 -77005.5090 0.0000 -3059.2996 -3057.7460 369451.9076 -3059.2996 -3057.7460 LINE MINIMIZER REDUCING GRADIENT FROM 5263.67 TO 5.26367 PRESSURE: 2456 -3555.64 -73.7529 -62.3153 -73.7529 -3614.69 -12.4858 -62.3153 -12.4858 -2022.97 GPRESSURE: 2456 -3549.3 -75.2317 -60.523 -74.6849 -3606.62 -14.7787 -61.0027 -11.2652 -2017.11 ENERGY: 2456 2597.9784 3629.1391 5656.9341 6.6665 -91776.2676 2878.1855 0.0000 0.0000 0.0000 -77007.3640 0.0000 -77007.3640 -77007.3640 0.0000 -3064.4330 -3057.6751 369451.9076 -3064.4330 -3057.6751 PRESSURE: 2457 -3560.92 -73.2627 -61.8692 -73.2627 -3622.13 -12.4532 -61.8692 -12.4532 -2026.72 GPRESSURE: 2457 -3549.35 -75.1437 -60.2582 -74.5661 -3606.49 -15.1074 -61.0843 -11.2128 -2017.09 ENERGY: 2457 2600.3496 3629.8969 5656.8985 6.6568 -91781.6093 2879.4553 0.0000 0.0000 0.0000 -77008.3522 0.0000 -77008.3522 -77008.3522 0.0000 -3069.9244 -3057.6465 369451.9076 -3069.9244 -3057.6465 PRESSURE: 2458 -3572.47 -72.2551 -60.8965 -72.2551 -3638.16 -12.3888 -60.8965 -12.3888 -2035.2 GPRESSURE: 2458 -3549.51 -74.938 -59.6544 -74.2946 -3606.34 -15.7772 -61.1622 -11.1107 -2017.17 ENERGY: 2458 2606.9976 3631.9851 5656.8412 6.6407 -91792.2709 2882.1153 0.0000 0.0000 0.0000 -77007.6910 0.0000 -77007.6910 -77007.6910 0.0000 -3081.9446 -3057.6714 369451.9076 -3081.9446 -3057.6714 LINE MINIMIZER BRACKET: DX 0.000428212 0.000856424 DU -0.988192 0.661197 DUDX -3230.04 -1194.19 2885.02 PRESSURE: 2459 -3564.27 -72.9566 -61.59 -72.9566 -3626.83 -12.395 -61.59 -12.395 -2029.14 GPRESSURE: 2459 -3549.38 -75.0816 -60.0889 -74.4836 -3606.42 -15.2716 -61.1225 -11.1391 -2017.08 ENERGY: 2459 2602.0997 3630.4504 5656.8791 6.6515 -91784.8354 2880.2460 0.0000 0.0000 0.0000 -77008.5088 0.0000 -77008.5088 -77008.5088 0.0000 -3073.4131 -3057.6273 369451.9076 -3073.4131 -3057.6273 LDB: ============= START OF LOAD BALANCING ============== 371.723 LDB: ============== END OF LOAD BALANCING =============== 371.723 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 371.724 LINE MINIMIZER BRACKET: DX 0.000260074 0.00059635 DU -0.15663 0.817827 DUDX -1194.19 43.5009 2885.02 PRESSURE: 2460 -3563.92 -72.9843 -61.6222 -72.9843 -3626.34 -12.4007 -61.6222 -12.4007 -2028.89 GPRESSURE: 2460 -3549.37 -75.0848 -60.1102 -74.4895 -3606.41 -15.2545 -61.1235 -11.1466 -2017.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460 2601.9141 3630.3918 5656.8809 6.6520 -91784.5064 2880.1662 0.0000 0.0000 0.0000 -77008.5012 0.0000 -77008.5012 -77008.5012 0.0000 -3073.0517 -3057.6215 369451.9076 -3073.0517 -3057.6215 LINE MINIMIZER BRACKET: DX 2.60074e-05 0.00059635 DU -0.00756584 0.817827 DUDX -80.2419 43.5009 2885.02 PRESSURE: 2461 -3564.24 -72.9601 -61.5923 -72.9601 -3626.78 -12.3955 -61.5923 -12.3955 -2029.12 GPRESSURE: 2461 -3549.38 -75.0826 -60.09 -74.4849 -3606.42 -15.2696 -61.1218 -11.1399 -2017.08 ENERGY: 2461 2602.0810 3630.4445 5656.8793 6.6515 -91784.8033 2880.2380 0.0000 0.0000 0.0000 -77008.5089 0.0000 -77008.5089 -77008.5089 0.0000 -3073.3777 -3057.6274 369451.9076 -3073.3777 -3057.6274 LINE MINIMIZER BRACKET: DX 2.34066e-05 2.60074e-06 DU -0.00768698 0.000121139 DUDX -80.2419 31.1495 43.5009 PRESSURE: 2462 -3564.21 -72.9621 -61.5957 -72.9621 -3626.73 -12.3973 -61.5957 -12.3973 -2029.1 GPRESSURE: 2462 -3549.38 -75.0824 -60.0925 -74.4852 -3606.42 -15.2695 -61.1223 -11.1418 -2017.08 ENERGY: 2462 2602.0643 3630.4392 5656.8794 6.6516 -91784.7728 2880.2308 0.0000 0.0000 0.0000 -77008.5075 0.0000 -77008.5075 -77008.5075 0.0000 -3073.3442 -3057.6260 369451.9076 -3073.3442 -3057.6260 LINE MINIMIZER BRACKET: DX 2.34066e-06 2.60074e-06 DU -0.00145216 0.000121139 DUDX 20.0087 31.1495 43.5009 PRESSURE: 2463 -3564.24 -72.9601 -61.5923 -72.9601 -3626.78 -12.3955 -61.5923 -12.3955 -2029.12 GPRESSURE: 2463 -3549.38 -75.0826 -60.09 -74.4849 -3606.42 -15.2696 -61.1218 -11.1399 -2017.08 ENERGY: 2463 2602.0810 3630.4445 5656.8793 6.6515 -91784.8033 2880.2380 0.0000 0.0000 0.0000 -77008.5089 0.0000 -77008.5089 -77008.5089 0.0000 -3073.3777 -3057.6274 369451.9076 -3073.3777 -3057.6274 LINE MINIMIZER REDUCING GRADIENT FROM 4910.33 TO 4.91033 PRESSURE: 2464 -3558.79 -73.3013 -61.554 -73.3013 -3623.31 -13.715 -61.554 -13.715 -2022.23 GPRESSURE: 2464 -3548.78 -74.8608 -60.8736 -74.5459 -3607.11 -16.0139 -61.7187 -12.178 -2014.84 ENERGY: 2464 2600.4624 3630.1814 5656.8247 6.6445 -91785.4080 2880.9821 0.0000 0.0000 0.0000 -77010.3129 0.0000 -77010.3129 -77010.3129 0.0000 -3068.1117 -3056.9095 369451.9076 -3068.1117 -3056.9095 PRESSURE: 2465 -3553.54 -73.6184 -61.5441 -73.6184 -3620.2 -15.0349 -61.5441 -15.0349 -2015.63 GPRESSURE: 2465 -3548.08 -74.6054 -61.6763 -74.5805 -3607.83 -16.7497 -62.339 -13.2113 -2012.63 ENERGY: 2465 2599.3739 3630.1003 5656.7739 6.6379 -91785.9643 2881.7595 0.0000 0.0000 0.0000 -77011.3188 0.0000 -77011.3188 -77011.3188 0.0000 -3063.1246 -3056.1795 369451.9076 -3063.1246 -3056.1795 PRESSURE: 2466 -3544.15 -74.3233 -61.4751 -74.3233 -3614.77 -17.6821 -61.4751 -17.6821 -2003.25 GPRESSURE: 2466 -3546.89 -74.1562 -63.2091 -74.7012 -3609.11 -18.208 -63.5103 -15.2591 -2008.24 ENERGY: 2466 2598.7883 3630.4839 5656.6839 6.6259 -91786.9990 2883.4143 0.0000 0.0000 0.0000 -77011.0027 0.0000 -77011.0027 -77011.0027 0.0000 -3054.0578 -3054.7471 369451.9076 -3054.0578 -3054.7471 LINE MINIMIZER BRACKET: DX 0.000427996 0.000855992 DU -1.00592 0.31614 DUDX -3160.43 -1409.65 2095.44 PRESSURE: 2467 -3549.68 -73.9208 -61.5095 -73.9208 -3617.93 -16.0664 -61.5095 -16.0664 -2010.61 GPRESSURE: 2467 -3547.61 -74.4552 -62.282 -74.6524 -3608.37 -17.3136 -62.7988 -14.0076 -2010.9 ENERGY: 2467 2598.8880 3630.1653 5656.7364 6.6329 -91786.4078 2882.3991 0.0000 0.0000 0.0000 -77011.5861 0.0000 -77011.5861 -77011.5861 0.0000 -3059.4098 -3055.6282 369451.9076 -3059.4098 -3055.6282 LINE MINIMIZER BRACKET: DX 0.000339141 0.00051685 DU -0.267257 0.583397 DUDX -1409.65 -21.5472 2095.44 PRESSURE: 2468 -3549.1 -73.9552 -61.5178 -73.9552 -3617.59 -16.2237 -61.5178 -16.2237 -2009.85 GPRESSURE: 2468 -3547.53 -74.4208 -62.3859 -74.6513 -3608.44 -17.3986 -62.8819 -14.129 -2010.62 ENERGY: 2468 2598.8432 3630.1852 5656.7309 6.6322 -91786.4592 2882.4984 0.0000 0.0000 0.0000 -77011.5693 0.0000 -77011.5693 -77011.5693 0.0000 -3058.8448 -3055.5297 369451.9076 -3058.8448 -3055.5297 LINE MINIMIZER BRACKET: DX 0.000339141 5.1685e-05 DU -0.267257 0.0168143 DUDX -1409.65 -21.5472 190.025 PRESSURE: 2469 -3549.62 -73.9256 -61.5105 -73.9256 -3617.9 -16.0796 -61.5105 -16.0796 -2010.53 GPRESSURE: 2469 -3547.6 -74.4531 -62.2923 -74.6537 -3608.38 -17.3197 -62.8071 -14.0171 -2010.87 ENERGY: 2469 2598.8831 3630.1672 5656.7358 6.6329 -91786.4096 2882.4090 0.0000 0.0000 0.0000 -77011.5815 0.0000 -77011.5815 -77011.5815 0.0000 -3059.3495 -3055.6150 369451.9076 -3059.3495 -3055.6150 LINE MINIMIZER BRACKET: DX 0.000339141 5.1685e-06 DU -0.267257 0.00455318 DUDX -1409.65 -21.5472 -0.390684 PRESSURE: 2470 -3549.68 -73.9208 -61.5095 -73.9208 -3617.93 -16.0664 -61.5095 -16.0664 -2010.61 GPRESSURE: 2470 -3547.61 -74.4552 -62.282 -74.6524 -3608.37 -17.3136 -62.7988 -14.0076 -2010.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470 2598.8880 3630.1653 5656.7364 6.6329 -91786.4078 2882.3991 0.0000 0.0000 0.0000 -77011.5861 0.0000 -77011.5861 -77011.5861 0.0000 -3059.4098 -3055.6282 369451.9076 -3059.4098 -3055.6282 LINE MINIMIZER REDUCING GRADIENT FROM 4913.31 TO 4.91331 PRESSURE: 2471 -3542.03 -76.0696 -60.2601 -76.0696 -3609.5 -15.3072 -60.2601 -15.3072 -2005.8 GPRESSURE: 2471 -3546.66 -75.9816 -61.2519 -76.7039 -3607.39 -16.778 -61.3048 -14.1134 -2011.36 ENERGY: 2471 2596.5252 3629.7048 5656.7016 6.6317 -91786.2587 2883.4331 0.0000 0.0000 0.0000 -77013.2623 0.0000 -77013.2623 -77013.2623 0.0000 -3052.4417 -3055.1344 369451.9076 -3052.4417 -3055.1344 PRESSURE: 2472 -3534.72 -78.2909 -58.9645 -78.2909 -3601.44 -14.6006 -58.9645 -14.6006 -2001.39 GPRESSURE: 2472 -3545.76 -77.5784 -60.1672 -78.824 -3606.46 -16.2875 -59.7563 -14.2674 -2011.96 ENERGY: 2472 2594.6264 3629.4156 5656.6711 6.6317 -91786.1655 2884.4982 0.0000 0.0000 0.0000 -77014.3225 0.0000 -77014.3225 -77014.3225 0.0000 -3045.8464 -3054.7265 369451.9076 -3045.8464 -3054.7265 PRESSURE: 2473 -3521.11 -82.7081 -56.4273 -82.7081 -3586.4 -13.1709 -56.4273 -13.1709 -1993.3 GPRESSURE: 2473 -3544.11 -80.7367 -58.0344 -83.0221 -3604.75 -15.2757 -56.6931 -14.5474 -2013.14 ENERGY: 2473 2592.2199 3629.3510 5656.6236 6.6351 -91785.9851 2886.7221 0.0000 0.0000 0.0000 -77014.4335 0.0000 -77014.4335 -77014.4335 0.0000 -3033.6048 -3054.0006 369451.9076 -3033.6048 -3054.0006 PRESSURE: 2474 -3497.8 -91.6304 -51.3684 -91.6304 -3560.39 -10.5314 -51.3684 -10.5314 -1980.5 GPRESSURE: 2474 -3541.21 -87.1136 -53.6801 -91.4614 -3601.55 -13.4158 -50.5007 -15.2611 -2015.87 ENERGY: 2474 2592.9736 3631.2769 5656.5815 6.6561 -91785.6274 2891.5492 0.0000 0.0000 0.0000 -77006.5902 0.0000 -77006.5902 -77006.5902 0.0000 -3012.8946 -3052.8770 369451.9076 -3012.8946 -3052.8770 LINE MINIMIZER BRACKET: DX 0.000839942 0.00167988 DU -0.111005 7.84335 DUDX -1722.89 1468.4 7862.9 PRESSURE: 2475 -3527.18 -80.7033 -57.588 -80.7033 -3593.14 -13.8365 -57.588 -13.8365 -1996.89 GPRESSURE: 2475 -3544.84 -79.3126 -59.0156 -81.121 -3605.53 -15.7544 -58.099 -14.4296 -2012.6 ENERGY: 2475 2593.0935 3629.2956 5656.6432 6.6329 -91786.0725 2885.6864 0.0000 0.0000 0.0000 -77014.7209 0.0000 -77014.7209 -77014.7209 0.0000 -3039.0690 -3054.3249 369451.9076 -3039.0690 -3054.3249 LINE MINIMIZER BRACKET: DX 0.000454648 0.000385294 DU -0.39836 0.287356 DUDX -1722.89 4.29922 1468.4 LINE MINIMIZER REDUCING GRADIENT FROM 4805.52 TO 4.80552 PRESSURE: 2476 -3533.91 -75.7114 -58.5673 -75.7114 -3598.56 -13.1741 -58.5673 -13.1741 -2006.77 GPRESSURE: 2476 -3540.45 -74.6834 -61.7239 -76.2785 -3602.91 -15.6578 -60.5777 -15.2364 -2012.27 ENERGY: 2476 2595.7047 3630.3130 5656.5735 6.6470 -91794.3347 2887.7580 0.0000 0.0000 0.0000 -77017.3385 0.0000 -77017.3385 -77017.3385 0.0000 -3046.4138 -3051.8742 369451.9076 -3046.4138 -3051.8742 PRESSURE: 2477 -3541.9 -70.8275 -59.5493 -70.8275 -3605.18 -12.496 -59.5493 -12.496 -2017.85 GPRESSURE: 2477 -3536.19 -70.1649 -64.4199 -71.5333 -3600.31 -15.5283 -63.045 -16.0028 -2012.15 ENERGY: 2477 2600.3137 3631.9523 5656.5213 6.6677 -91802.5990 2889.9611 0.0000 0.0000 0.0000 -77017.1828 0.0000 -77017.1828 -77017.1828 0.0000 -3054.9753 -3049.5512 369451.9076 -3054.9753 -3049.5512 LINE MINIMIZER BRACKET: DX 0.00082924 0.00082924 DU -2.61762 0.155652 DUDX -4805.52 -1482.25 1845.29 PRESSURE: 2478 -3537.29 -73.5488 -58.9969 -73.5488 -3601.37 -12.8611 -58.9969 -12.8611 -2011.59 GPRESSURE: 2478 -3538.53 -72.6819 -62.9161 -74.176 -3601.77 -15.5906 -61.6675 -15.5653 -2012.24 ENERGY: 2478 2597.5035 3630.9637 5656.5482 6.6554 -91798.0228 2888.7195 0.0000 0.0000 0.0000 -77017.6325 0.0000 -77017.6325 -77017.6325 0.0000 -3050.0847 -3050.8489 369451.9076 -3050.0847 -3050.8489 LINE MINIMIZER BRACKET: DX 0.000368017 0.000461224 DU -0.293989 0.449641 DUDX -1482.25 -6.24029 1845.29 PRESSURE: 2479 -3537.71 -73.2761 -59.0367 -73.2761 -3601.7 -12.8191 -59.0367 -12.8191 -2012.18 GPRESSURE: 2479 -3538.28 -72.429 -63.0512 -73.9117 -3601.59 -15.5794 -61.7901 -15.6038 -2012.21 ENERGY: 2479 2597.7567 3631.0539 5656.5453 6.6565 -91798.4556 2888.8418 0.0000 0.0000 0.0000 -77017.6014 0.0000 -77017.6014 -77017.6014 0.0000 -3050.5309 -3050.6918 369451.9076 -3050.5309 -3050.6918 LDB: ============= START OF LOAD BALANCING ============== 374.541 LDB: Largest compute 37 load 0.103557 is 4.1% of average load 2.529758 LDB: Average compute 0.010294 is 0.4% of average load 2.529758 LDB: TIME 374.545 LOAD: AVG 2.52976 MAX 2.59605 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 None MEM: 2583.37 MB LDB: TIME 374.549 LOAD: AVG 2.52976 MAX 2.59605 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2583.37 MB LDB: TIME 374.553 LOAD: AVG 2.52976 MAX 2.55051 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2583.37 MB LDB: ============== END OF LOAD BALANCING =============== 374.554 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 374.555 LINE MINIMIZER BRACKET: DX 0.000368017 4.61224e-05 DU -0.293989 0.0311119 DUDX -1482.25 -6.24029 178.888 PRESSURE: 2480 -3537.33 -73.5253 -58.9972 -73.5253 -3601.39 -12.8556 -58.9972 -12.8556 -2011.64 GPRESSURE: 2480 -3538.51 -72.6603 -62.9259 -74.1532 -3601.75 -15.5883 -61.6759 -15.5678 -2012.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480 2597.5285 3630.9727 5656.5479 6.6555 -91798.0611 2888.7317 0.0000 0.0000 0.0000 -77017.6248 0.0000 -77017.6248 -77017.6248 0.0000 -3050.1240 -3050.8281 369451.9076 -3050.1240 -3050.8281 LINE MINIMIZER BRACKET: DX 0.000368017 4.61224e-06 DU -0.293989 0.00769892 DUDX -1482.25 -6.24029 12.2966 PRESSURE: 2481 -3537.29 -73.5464 -58.9981 -73.5464 -3601.37 -12.8579 -58.9981 -12.8579 -2011.6 GPRESSURE: 2481 -3538.53 -72.6796 -62.9183 -74.1736 -3601.76 -15.5877 -61.6696 -15.5629 -2012.24 ENERGY: 2481 2597.5060 3630.9646 5656.5482 6.6554 -91798.0245 2888.7207 0.0000 0.0000 0.0000 -77017.6296 0.0000 -77017.6296 -77017.6296 0.0000 -3050.0864 -3050.8446 369451.9076 -3050.0864 -3050.8446 LINE MINIMIZER BRACKET: DX 0.000368017 4.61224e-07 DU -0.293989 0.00286666 DUDX -1482.25 -6.24029 -4.37423 PRESSURE: 2482 -3537.29 -73.5488 -58.9969 -73.5488 -3601.37 -12.8611 -58.9969 -12.8611 -2011.59 GPRESSURE: 2482 -3538.53 -72.6819 -62.9161 -74.176 -3601.77 -15.5906 -61.6675 -15.5653 -2012.24 ENERGY: 2482 2597.5035 3630.9637 5656.5482 6.6554 -91798.0228 2888.7195 0.0000 0.0000 0.0000 -77017.6325 0.0000 -77017.6325 -77017.6325 0.0000 -3050.0847 -3050.8489 369451.9076 -3050.0847 -3050.8489 LINE MINIMIZER REDUCING GRADIENT FROM 5912.18 TO 5.91218 PRESSURE: 2483 -3544.75 -75.2567 -58.1133 -75.2567 -3608.78 -15.0116 -58.1133 -15.0116 -2011.01 GPRESSURE: 2483 -3539.68 -74.4117 -62.5989 -75.3744 -3603.19 -17.319 -61.2282 -17.6348 -2005.89 ENERGY: 2483 2599.0836 3631.2967 5656.5237 6.6616 -91802.7879 2889.8737 0.0000 0.0000 0.0000 -77019.3486 0.0000 -77019.3486 -77019.3486 0.0000 -3054.8464 -3049.5839 369451.9076 -3054.8464 -3049.5839 PRESSURE: 2484 -3552.57 -76.9141 -57.2161 -76.9141 -3616.61 -17.1819 -57.2161 -17.1819 -2010.73 GPRESSURE: 2484 -3540.84 -76.0879 -62.2692 -76.5174 -3604.67 -19.0602 -60.7683 -19.7122 -1999.54 ENERGY: 2484 2601.3011 3631.8120 5656.5039 6.6688 -91807.5503 2891.0709 0.0000 0.0000 0.0000 -77020.1935 0.0000 -77020.1935 -77020.1935 0.0000 -3059.9708 -3048.3537 369451.9076 -3059.9708 -3048.3537 PRESSURE: 2485 -3569.45 -80.346 -55.3773 -80.346 -3633.73 -21.5969 -55.3773 -21.5969 -2011.35 GPRESSURE: 2485 -3543.41 -79.5418 -61.5517 -78.9154 -3608.03 -22.5932 -59.807 -23.9262 -1987.16 ENERGY: 2485 2607.6503 3633.3899 5656.4785 6.6863 -91817.2577 2893.5942 0.0000 0.0000 0.0000 -77019.4585 0.0000 -77019.4585 -77019.4585 0.0000 -3071.5090 -3046.2002 369451.9076 -3071.5090 -3046.2002 LINE MINIMIZER BRACKET: DX 0.000367855 0.000735709 DU -0.844941 0.735032 DUDX -3572.88 -1231.91 3457.86 PRESSURE: 2486 -3557.06 -77.8518 -56.7499 -77.8518 -3621.21 -18.3919 -56.7499 -18.3919 -2010.78 GPRESSURE: 2486 -3541.51 -77.0314 -62.1132 -77.1724 -3605.62 -20.0287 -60.5455 -20.8672 -1996.12 ENERGY: 2486 2602.7989 3632.1747 5656.4950 6.6733 -91810.2384 2891.7504 0.0000 0.0000 0.0000 -77020.3462 0.0000 -77020.3462 -77020.3462 0.0000 -3063.0184 -3047.7526 369451.9076 -3063.0184 -3047.7526 LINE MINIMIZER BRACKET: DX 0.000203122 0.000532587 DU -0.152656 0.887688 DUDX -1231.91 61.7923 3457.86 PRESSURE: 2487 -3556.61 -77.7461 -56.8015 -77.7461 -3620.75 -18.2658 -56.8015 -18.2658 -2010.76 GPRESSURE: 2487 -3541.45 -76.925 -62.1343 -77.0954 -3605.53 -19.9271 -60.5727 -20.747 -1996.46 ENERGY: 2487 2602.6403 3632.1359 5656.4958 6.6728 -91809.9689 2891.6818 0.0000 0.0000 0.0000 -77020.3422 0.0000 -77020.3422 -77020.3422 0.0000 -3062.7079 -3047.8115 369451.9076 -3062.7079 -3047.8115 LINE MINIMIZER BRACKET: DX 2.03122e-05 0.000532587 DU -0.00397222 0.887688 DUDX -67.6164 61.7923 3457.86 PRESSURE: 2488 -3557.01 -77.8353 -56.7552 -77.8353 -3621.16 -18.3776 -56.7552 -18.3776 -2010.78 GPRESSURE: 2488 -3541.51 -77.0151 -62.115 -77.1595 -3605.61 -20.0176 -60.5479 -20.8533 -1996.16 ENERGY: 2488 2602.7797 3632.1700 5656.4951 6.6732 -91810.2049 2891.7421 0.0000 0.0000 0.0000 -77020.3447 0.0000 -77020.3447 -77020.3447 0.0000 -3062.9799 -3047.7585 369451.9076 -3062.9799 -3047.7585 LINE MINIMIZER BRACKET: DX 2.43858e-06 0.000532587 DU -0.00145646 0.887688 DUDX 46.2233 61.7923 3457.86 PRESSURE: 2489 -3557.06 -77.8518 -56.7499 -77.8518 -3621.21 -18.3919 -56.7499 -18.3919 -2010.78 GPRESSURE: 2489 -3541.52 -77.0314 -62.1132 -77.1724 -3605.62 -20.0287 -60.5455 -20.8672 -1996.12 ENERGY: 2489 2602.7989 3632.1747 5656.4950 6.6733 -91810.2384 2891.7504 0.0000 0.0000 0.0000 -77020.3462 0.0000 -77020.3462 -77020.3462 0.0000 -3063.0184 -3047.7526 369451.9076 -3063.0184 -3047.7526 LINE MINIMIZER REDUCING GRADIENT FROM 4886.08 TO 4.88608 PRESSURE: 2490 -3550.83 -78.5215 -57.9953 -78.5215 -3615.2 -18.215 -57.9953 -18.215 -2007.19 GPRESSURE: 2490 -3540.29 -77.2221 -62.1278 -77.1739 -3603.59 -19.3294 -60.7416 -19.9648 -1996.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490 2601.2534 3631.2948 5656.4402 6.6708 -91810.3495 2892.6540 0.0000 0.0000 0.0000 -77022.0363 0.0000 -77022.0363 -77022.0363 0.0000 -3057.7407 -3046.8545 369451.9076 -3057.7407 -3046.8545 PRESSURE: 2491 -3544.86 -79.1476 -59.2607 -79.1476 -3609.56 -18.0461 -59.2607 -18.0461 -2003.89 GPRESSURE: 2491 -3539.05 -77.362 -62.1651 -77.126 -3601.62 -18.6293 -60.9544 -19.0655 -1997.28 ENERGY: 2491 2600.0999 3630.5650 5656.3889 6.6690 -91810.4771 2893.5938 0.0000 0.0000 0.0000 -77023.1605 0.0000 -77023.1605 -77023.1605 0.0000 -3052.7693 -3045.9844 369451.9076 -3052.7693 -3045.9844 PRESSURE: 2492 -3533.7 -80.453 -61.7851 -80.453 -3598.9 -17.7146 -61.7851 -17.7146 -1998.09 GPRESSURE: 2492 -3536.47 -77.6847 -62.231 -77.0703 -3597.41 -17.2223 -61.3753 -17.2628 -1998.53 ENERGY: 2492 2598.9694 3629.5565 5656.2968 6.6673 -91810.6079 2895.5808 0.0000 0.0000 0.0000 -77023.5371 0.0000 -77023.5371 -77023.5371 0.0000 -3043.5640 -3044.1364 369451.9076 -3043.5640 -3044.1364 PRESSURE: 2493 -3514.96 -83.1335 -66.7991 -83.1335 -3581.53 -17.2215 -66.7991 -17.2215 -1989.9 GPRESSURE: 2493 -3531.46 -78.3625 -62.3224 -76.9746 -3589.28 -14.5193 -62.1928 -13.7643 -2001.39 ENERGY: 2493 2601.4208 3629.3469 5656.1548 6.6714 -91811.0240 2899.9799 0.0000 0.0000 0.0000 -77017.4503 0.0000 -77017.4503 -77017.4503 0.0000 -3028.7962 -3040.7094 369451.9076 -3028.7962 -3040.7094 LINE MINIMIZER BRACKET: DX 0.000795343 0.00159069 DU -0.376604 6.08687 DUDX -1993.19 900.688 6702.56 PRESSURE: 2494 -3537.22 -80.0179 -60.9571 -80.0179 -3602.21 -17.862 -60.9571 -17.862 -1999.88 GPRESSURE: 2494 -3537.31 -77.573 -62.2101 -77.0841 -3598.75 -17.7231 -61.2359 -17.8963 -1998.13 ENERGY: 2494 2599.1671 3629.8207 5656.3254 6.6676 -91810.5537 2894.9139 0.0000 0.0000 0.0000 -77023.6590 0.0000 -77023.6590 -77023.6590 0.0000 -3046.4412 -3044.7273 369451.9076 -3046.4412 -3044.7273 LINE MINIMIZER BRACKET: DX 0.000534698 0.000260645 DU -0.498474 0.12187 DUDX -1993.19 -48.0149 900.688 PRESSURE: 2495 -3536.86 -80.0709 -61.0309 -80.0709 -3601.86 -17.8537 -61.0309 -17.8537 -1999.69 GPRESSURE: 2495 -3537.22 -77.5932 -62.2027 -77.0919 -3598.6 -17.6797 -61.2408 -17.8399 -1998.16 ENERGY: 2495 2599.1397 3629.7914 5656.3225 6.6675 -91810.5506 2894.9799 0.0000 0.0000 0.0000 -77023.6496 0.0000 -77023.6496 -77023.6496 0.0000 -3046.1390 -3044.6594 369451.9076 -3046.1390 -3044.6594 LINE MINIMIZER BRACKET: DX 0.000534698 2.60645e-05 DU -0.498474 0.00941286 DUDX -1993.19 -48.0149 46.8305 PRESSURE: 2496 -3537.19 -80.022 -60.9653 -80.022 -3602.18 -17.8597 -60.9653 -17.8597 -1999.87 GPRESSURE: 2496 -3537.3 -77.5739 -62.2103 -77.0839 -3598.74 -17.7173 -61.2372 -17.8893 -1998.13 ENERGY: 2496 2599.1642 3629.8178 5656.3251 6.6676 -91810.5555 2894.9205 0.0000 0.0000 0.0000 -77023.6602 0.0000 -77023.6602 -77023.6602 0.0000 -3046.4131 -3044.7226 369451.9076 -3046.4131 -3044.7226 LINE MINIMIZER BRACKET: DX 2.60645e-06 2.3458e-05 DU -0.00125318 0.010666 DUDX -48.0149 -38.5316 46.8305 PRESSURE: 2497 -3537.15 -80.0268 -60.9685 -80.0268 -3602.15 -17.8593 -60.9685 -17.8593 -1999.85 GPRESSURE: 2497 -3537.29 -77.5758 -62.2061 -77.0846 -3598.72 -17.7136 -61.2342 -17.8847 -1998.14 ENERGY: 2497 2599.1617 3629.8151 5656.3249 6.6675 -91810.5550 2894.9265 0.0000 0.0000 0.0000 -77023.6593 0.0000 -77023.6593 -77023.6593 0.0000 -3046.3857 -3044.7162 369451.9076 -3046.3857 -3044.7162 LINE MINIMIZER BRACKET: DX 2.60645e-06 2.3458e-06 DU -0.00125318 0.000952773 DUDX -48.0149 -38.5316 -29.9957 PRESSURE: 2498 -3537.19 -80.022 -60.9653 -80.022 -3602.18 -17.8597 -60.9653 -17.8597 -1999.87 GPRESSURE: 2498 -3537.3 -77.5739 -62.2103 -77.0839 -3598.74 -17.7173 -61.2372 -17.8893 -1998.13 ENERGY: 2498 2599.1642 3629.8178 5656.3251 6.6676 -91810.5555 2894.9205 0.0000 0.0000 0.0000 -77023.6602 0.0000 -77023.6602 -77023.6602 0.0000 -3046.4131 -3044.7226 369451.9076 -3046.4131 -3044.7226 LINE MINIMIZER REDUCING GRADIENT FROM 4475.21 TO 4.47521 PRESSURE: 2499 -3529.32 -74.8719 -57.8693 -74.8719 -3590.22 -18.6192 -57.8693 -18.6192 -1991.56 GPRESSURE: 2499 -3535.71 -73.6743 -57.6461 -74.1286 -3594.49 -20.1223 -58.2199 -19.1406 -1995.6 ENERGY: 2499 2596.4268 3628.6052 5656.2363 6.6480 -91810.5078 2896.6758 0.0000 0.0000 0.0000 -77025.9157 0.0000 -77025.9157 -77025.9157 0.0000 -3037.0337 -3041.9344 369451.9076 -3037.0337 -3041.9344 PRESSURE: 2500 -3522.78 -69.7986 -54.6931 -69.7986 -3579.5 -19.4174 -54.6931 -19.4174 -1984.24 GPRESSURE: 2500 -3534.45 -69.835 -53.0124 -71.225 -3590.47 -22.5701 -55.1278 -20.4375 -1993.15 TIMING: 2500 CPU: 347, 0.138879/step Wall: 347, 0.138879/step, 0.0578662 hours remaining, 2583.222656 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: 2500 2595.6786 3627.9789 5656.1613 6.6376 -91810.5358 2898.5522 0.0000 0.0000 0.0000 -77025.5271 0.0000 -77025.5271 -77025.5271 0.0000 -3028.8398 -3039.3595 369451.9076 -3028.8398 -3039.3595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 LINE MINIMIZER BRACKET: DX 0.000816637 0.000816637 DU -2.25548 0.388601 DUDX -4475.21 -1172.29 2129.73 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.006 seconds, 2585.605 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2501 -3526.85 -73.0585 -56.7273 -73.0585 -3586.21 -18.8941 -56.7273 -18.8941 -1988.85 GPRESSURE: 2501 -3535.23 -72.3032 -55.9855 -73.0891 -3592.98 -20.9832 -57.1058 -19.592 -1994.72 ENERGY: 2501 2595.9328 3628.3152 5656.2081 6.6433 -91810.4952 2897.3293 0.0000 0.0000 0.0000 -77026.0665 0.0000 -77026.0665 -77026.0665 0.0000 -3033.9692 -3040.9799 369451.9076 -3033.9692 -3040.9799 LINE MINIMIZER BRACKET: DX 0.000290428 0.000526209 DU -0.150789 0.53939 DUDX -1172.29 2.21943 2129.73 LINE MINIMIZER REDUCING GRADIENT FROM 5130.51 TO 5.13051 PRESSURE: 2502 -3529.1 -73.1351 -58.2507 -73.1351 -3587.2 -18.7545 -58.2507 -18.7545 -1990 GPRESSURE: 2502 -3534.16 -72.9376 -57.7361 -74.113 -3591.84 -21.5324 -59.3354 -19.8397 -1993.5 ENERGY: 2502 2596.4952 3628.3864 5656.1591 6.6352 -91813.6012 2898.3366 0.0000 0.0000 0.0000 -77027.5886 0.0000 -77027.5886 -77027.5886 0.0000 -3035.4316 -3039.8331 369451.9076 -3035.4316 -3039.8331 PRESSURE: 2503 -3531.69 -73.1748 -59.7991 -73.1748 -3588.46 -18.6462 -59.7991 -18.6462 -1991.54 GPRESSURE: 2503 -3533.11 -73.5341 -59.5164 -75.0905 -3590.69 -22.1155 -61.5895 -20.1229 -1992.44 ENERGY: 2503 2597.6193 3628.6240 5656.1147 6.6298 -91816.7258 2899.3759 0.0000 0.0000 0.0000 -77028.3620 0.0000 -77028.3620 -77028.3620 0.0000 -3037.2296 -3038.7446 369451.9076 -3037.2296 -3038.7446 PRESSURE: 2504 -3537.92 -73.2832 -62.7666 -73.2832 -3592.03 -18.3593 -62.7666 -18.3593 -1995.43 GPRESSURE: 2504 -3531.21 -74.7475 -62.9499 -77.0862 -3588.57 -23.2242 -65.9742 -20.6346 -1990.37 ENERGY: 2504 2601.5536 3629.5983 5656.0396 6.6271 -91822.9950 2901.5500 0.0000 0.0000 0.0000 -77027.6266 0.0000 -77027.6266 -77027.6266 0.0000 -3041.7959 -3036.7170 369451.9076 -3041.7959 -3036.7170 LINE MINIMIZER BRACKET: DX 0.000371971 0.000743941 DU -0.773316 0.735386 DUDX -3083.27 -1035.86 3060.87 PRESSURE: 2505 -3533.12 -73.2018 -60.5575 -73.2018 -3589.21 -18.5688 -60.5575 -18.5688 -1992.38 GPRESSURE: 2505 -3532.57 -73.8436 -60.3944 -75.6009 -3590.09 -22.3928 -62.7091 -20.2498 -1991.85 ENERGY: 2505 2598.4119 3628.8099 5656.0938 6.6281 -91818.2913 2899.9201 0.0000 0.0000 0.0000 -77028.4276 0.0000 -77028.4276 -77028.4276 0.0000 -3038.2371 -3038.1697 369451.9076 -3038.2371 -3038.1697 LINE MINIMIZER BRACKET: DX 0.000190337 0.000553605 DU -0.0656279 0.801014 DUDX -1035.86 12.0082 3060.87 PRESSURE: 2506 -3532.95 -73.2043 -60.4815 -73.2043 -3589.12 -18.5743 -60.4815 -18.5743 -1992.29 GPRESSURE: 2506 -3532.6 -73.818 -60.306 -75.5547 -3590.14 -22.3629 -62.5966 -20.2348 -1991.91 ENERGY: 2506 2598.3260 3628.7894 5656.0958 6.6282 -91818.1246 2899.8653 0.0000 0.0000 0.0000 -77028.4199 0.0000 -77028.4199 -77028.4199 0.0000 -3038.1221 -3038.2164 369451.9076 -3038.1221 -3038.2164 LINE MINIMIZER BRACKET: DX 1.90337e-05 0.000553605 DU -0.00764007 0.801014 DUDX -92.8492 12.0082 3060.87 PRESSURE: 2507 -3533.1 -73.2025 -60.5504 -73.2025 -3589.2 -18.5717 -60.5504 -18.5717 -1992.37 GPRESSURE: 2507 -3532.57 -73.8415 -60.386 -75.5968 -3590.09 -22.3922 -62.6985 -20.2507 -1991.86 ENERGY: 2507 2598.4032 3628.8078 5656.0940 6.6281 -91818.2746 2899.9146 0.0000 0.0000 0.0000 -77028.4269 0.0000 -77028.4269 -77028.4269 0.0000 -3038.2256 -3038.1743 369451.9076 -3038.2256 -3038.1743 LINE MINIMIZER BRACKET: DX 1.90337e-06 0.000553605 DU -0.00067645 0.801014 DUDX 1.51889 12.0082 3060.87 PRESSURE: 2508 -3533.12 -73.2018 -60.5575 -73.2018 -3589.21 -18.5688 -60.5575 -18.5688 -1992.38 GPRESSURE: 2508 -3532.57 -73.8436 -60.3944 -75.6009 -3590.09 -22.3928 -62.7091 -20.2498 -1991.85 ENERGY: 2508 2598.4119 3628.8099 5656.0938 6.6281 -91818.2913 2899.9201 0.0000 0.0000 0.0000 -77028.4276 0.0000 -77028.4276 -77028.4276 0.0000 -3038.2371 -3038.1697 369451.9076 -3038.2371 -3038.1697 LINE MINIMIZER REDUCING GRADIENT FROM 4117.4 TO 4.1174 PRESSURE: 2509 -3537.78 -74.4153 -60.477 -74.4153 -3593.88 -18.7982 -60.477 -18.7982 -1996.16 GPRESSURE: 2509 -3533.25 -74.8665 -60.3662 -76.5082 -3590.61 -21.9952 -62.6649 -20.2165 -1992.41 ENERGY: 2509 2599.7165 3629.2963 5656.0508 6.6237 -91822.2661 2900.7279 0.0000 0.0000 0.0000 -77029.8508 0.0000 -77029.8508 -77029.8508 0.0000 -3042.6085 -3038.7581 369451.9076 -3042.6085 -3038.7581 PRESSURE: 2510 -3542.74 -75.6127 -60.357 -75.6127 -3598.88 -19.0535 -60.357 -19.0535 -2000.2 GPRESSURE: 2510 -3533.98 -75.8715 -60.2946 -77.4009 -3591.23 -21.6182 -62.5776 -20.2085 -1993.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510 2601.3622 3629.9088 5656.0110 6.6198 -91826.2897 2901.5582 0.0000 0.0000 0.0000 -77030.8298 0.0000 -77030.8298 -77030.8298 0.0000 -3047.2755 -3039.4116 369451.9076 -3047.2755 -3039.4116 PRESSURE: 2511 -3553.38 -77.9908 -60.1382 -77.9908 -3609.52 -19.5842 -60.1382 -19.5842 -2008.99 GPRESSURE: 2511 -3535.42 -77.8637 -60.1658 -79.1663 -3592.37 -20.8828 -62.4214 -20.2094 -1994.36 ENERGY: 2511 2605.6780 3631.5124 5655.9411 6.6134 -91834.2914 2903.2857 0.0000 0.0000 0.0000 -77031.2609 0.0000 -77031.2609 -77031.2609 0.0000 -3057.2960 -3040.7156 369451.9076 -3057.2960 -3040.7156 PRESSURE: 2512 -3578.11 -82.8575 -59.7518 -82.8575 -3633.74 -20.7708 -59.7518 -20.7708 -2029.06 GPRESSURE: 2512 -3538.77 -81.9534 -59.9368 -82.816 -3594.73 -19.5335 -62.1388 -20.3432 -1997.11 ENERGY: 2512 2618.4228 3636.2340 5655.8397 6.6062 -91850.3178 2907.0085 0.0000 0.0000 0.0000 -77026.2065 0.0000 -77026.2065 -77026.2065 0.0000 -3080.3031 -3043.5352 369451.9076 -3080.3031 -3043.5352 LINE MINIMIZER BRACKET: DX 0.000817267 0.00163453 DU -0.431126 5.05438 DUDX -1723.47 675.512 5493.21 PRESSURE: 2513 -3550.29 -77.3154 -60.1943 -77.3154 -3606.4 -19.4398 -60.1943 -19.4398 -2006.43 GPRESSURE: 2513 -3535.01 -77.298 -60.1987 -78.6636 -3592.01 -21.0927 -62.4598 -20.2122 -1993.97 ENERGY: 2513 2604.3282 3631.0112 5655.9594 6.6150 -91832.0342 2902.7917 0.0000 0.0000 0.0000 -77031.3287 0.0000 -77031.3287 -77031.3287 0.0000 -3054.3727 -3040.3319 369451.9076 -3054.3727 -3040.3319 LINE MINIMIZER BRACKET: DX 0.000587816 0.000229451 DU -0.498977 0.0678506 DUDX -1723.47 1.42006 675.512 LINE MINIMIZER REDUCING GRADIENT FROM 4034.31 TO 4.03431 PRESSURE: 2514 -3539.25 -71.9647 -60.9275 -71.9647 -3595.67 -20.9832 -60.9275 -20.9832 -1992.73 GPRESSURE: 2514 -3534.34 -72.7401 -60.1231 -74.9677 -3590.65 -22.6344 -63.0043 -21.0133 -1987.99 ENERGY: 2514 2600.7867 3630.8880 5655.8909 6.6186 -91831.5684 2903.7853 0.0000 0.0000 0.0000 -77033.5988 0.0000 -77033.5988 -77033.5988 0.0000 -3042.5535 -3037.6584 369451.9076 -3042.5535 -3037.6584 PRESSURE: 2515 -3529.28 -66.6176 -61.6361 -66.6176 -3585.88 -22.5937 -61.6361 -22.5937 -1979.97 GPRESSURE: 2515 -3533.82 -68.1758 -60.0209 -71.2703 -3589.28 -24.2563 -63.5226 -21.9013 -1982.17 ENERGY: 2515 2598.6355 3631.2310 5655.8333 6.6268 -91831.1170 2904.8603 0.0000 0.0000 0.0000 -77033.9301 0.0000 -77033.9301 -77033.9301 0.0000 -3031.7093 -3035.0882 369451.9076 -3031.7093 -3035.0882 PRESSURE: 2516 -3512.34 -55.9542 -62.9513 -55.9542 -3569.44 -25.649 -62.9513 -25.649 -1957.03 GPRESSURE: 2516 -3533.01 -59.0733 -59.7145 -63.8963 -3586.93 -27.3824 -64.4777 -23.5635 -1970.81 ENERGY: 2516 2598.5091 3633.3164 5655.7504 6.6572 -91830.2514 2907.2572 0.0000 0.0000 0.0000 -77028.7611 0.0000 -77028.7611 -77028.7611 0.0000 -3012.9379 -3030.2516 369451.9076 -3012.9379 -3030.2516 LINE MINIMIZER BRACKET: DX 0.000804156 0.00160831 DU -0.331285 5.16897 DUDX -1622.22 791.469 5631.11 PRESSURE: 2517 -3532.45 -68.3626 -61.4102 -68.3626 -3588.94 -22.0582 -61.4102 -22.0582 -1984.01 GPRESSURE: 2517 -3533.98 -69.6638 -60.0606 -72.4726 -3589.67 -23.7151 -63.3586 -21.6007 -1984.01 ENERGY: 2517 2599.1895 3631.0667 5655.8511 6.6236 -91831.2299 2904.4978 0.0000 0.0000 0.0000 -77034.0012 0.0000 -77034.0012 -77034.0012 0.0000 -3035.1322 -3035.8863 369451.9076 -3035.1322 -3035.8863 LINE MINIMIZER BRACKET: DX 0.00053972 0.000264437 DU -0.402412 0.0711271 DUDX -1622.22 -2.50985 791.469 LINE MINIMIZER REDUCING GRADIENT FROM 4776.79 TO 4.77679 PRESSURE: 2518 -3522.3 -67.7257 -60.3412 -67.7257 -3577.45 -20.5453 -60.3412 -20.5453 -1975.19 GPRESSURE: 2518 -3530.88 -69.0082 -58.7406 -72.0746 -3586.66 -21.7552 -62.067 -19.4579 -1981.55 ENERGY: 2518 2595.8476 3630.8354 5655.7764 6.6432 -91831.0075 2905.5247 0.0000 0.0000 0.0000 -77036.3801 0.0000 -77036.3801 -77036.3801 0.0000 -3024.9841 -3033.0291 369451.9076 -3024.9841 -3033.0291 PRESSURE: 2519 -3513.47 -67.1312 -59.2287 -67.1312 -3567.23 -18.943 -59.2287 -18.943 -1967.36 GPRESSURE: 2519 -3527.99 -68.394 -57.3599 -71.7149 -3583.86 -19.7412 -60.7327 -17.2561 -1979.19 ENERGY: 2519 2594.0700 3631.1251 5655.7162 6.6719 -91830.8432 2906.6440 0.0000 0.0000 0.0000 -77036.6160 0.0000 -77036.6160 -77036.6160 0.0000 -3016.0199 -3030.3452 369451.9076 -3016.0199 -3030.3452 PRESSURE: 2520 -3499.55 -65.9897 -57.0129 -65.9897 -3549.97 -15.6693 -57.0129 -15.6693 -1954.85 GPRESSURE: 2520 -3522.7 -67.204 -54.5739 -71.0648 -3578.28 -15.7303 -58.0683 -12.9001 -1974.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520 2595.2119 3633.2699 5655.6391 6.7561 -91830.5141 2909.1673 0.0000 0.0000 0.0000 -77030.4698 0.0000 -77030.4698 -77030.4698 0.0000 -3001.4560 -3025.3085 369451.9076 -3001.4560 -3025.3085 LINE MINIMIZER BRACKET: DX 0.000727002 0.001454 DU -0.235857 6.1462 DUDX -1773.83 1232.36 7264.86 PRESSURE: 2521 -3516.85 -67.3444 -59.6698 -67.3444 -3571.14 -19.5878 -59.6698 -19.5878 -1970.34 GPRESSURE: 2521 -3529.14 -68.6129 -57.9079 -71.8342 -3584.96 -20.5463 -61.2622 -18.1339 -1980.11 ENERGY: 2521 2594.5865 3630.9481 5655.7383 6.6595 -91830.9171 2906.1898 0.0000 0.0000 0.0000 -77036.7949 0.0000 -77036.7949 -77036.7949 0.0000 -3019.4431 -3031.4034 369451.9076 -3019.4431 -3031.4034 LINE MINIMIZER BRACKET: DX 0.000439253 0.00028775 DU -0.414779 0.178921 DUDX -1773.83 41.9836 1232.36 PRESSURE: 2522 -3517.36 -67.3863 -59.7362 -67.3863 -3571.72 -19.6636 -59.7362 -19.6636 -1970.79 GPRESSURE: 2522 -3529.31 -68.6557 -57.9914 -71.8612 -3585.1 -20.6462 -61.3424 -18.2459 -1980.23 ENERGY: 2522 2594.6869 3630.9283 5655.7419 6.6577 -91830.9075 2906.1218 0.0000 0.0000 0.0000 -77036.7710 0.0000 -77036.7710 -77036.7710 0.0000 -3019.9592 -3031.5448 369451.9076 -3019.9592 -3031.5448 LINE MINIMIZER BRACKET: DX 4.39253e-05 0.00028775 DU -0.023923 0.178921 DUDX -139.642 41.9836 1232.36 PRESSURE: 2523 -3516.89 -67.3477 -59.6765 -67.3477 -3571.19 -19.5987 -59.6765 -19.5987 -1970.38 GPRESSURE: 2523 -3529.15 -68.6163 -57.9166 -71.8361 -3584.96 -20.5591 -61.2703 -18.1484 -1980.12 ENERGY: 2523 2594.5963 3630.9460 5655.7387 6.6593 -91830.9105 2906.1830 0.0000 0.0000 0.0000 -77036.7872 0.0000 -77036.7872 -77036.7872 0.0000 -3019.4886 -3031.4115 369451.9076 -3019.4886 -3031.4115 LINE MINIMIZER BRACKET: DX 4.39253e-06 0.00028775 DU -0.00768266 0.178921 DUDX 23.7866 41.9836 1232.36 PRESSURE: 2524 -3516.85 -67.3444 -59.6698 -67.3444 -3571.14 -19.5878 -59.6698 -19.5878 -1970.34 GPRESSURE: 2524 -3529.14 -68.6129 -57.9079 -71.8342 -3584.96 -20.5463 -61.2622 -18.1339 -1980.11 ENERGY: 2524 2594.5865 3630.9481 5655.7383 6.6595 -91830.9171 2906.1898 0.0000 0.0000 0.0000 -77036.7949 0.0000 -77036.7949 -77036.7949 0.0000 -3019.4431 -3031.4034 369451.9076 -3019.4431 -3031.4034 LINE MINIMIZER REDUCING GRADIENT FROM 4979.32 TO 4.97932 PRESSURE: 2525 -3524.63 -64.8199 -61.075 -64.8199 -3580.66 -22.4837 -61.075 -22.4837 -1975.11 GPRESSURE: 2525 -3528.19 -64.6978 -59.6215 -68.0534 -3585.49 -23.3446 -62.7424 -20.7503 -1978.55 ENERGY: 2525 2597.2443 3631.9070 5655.6718 6.6767 -91837.9417 2907.4240 0.0000 0.0000 0.0000 -77039.0179 0.0000 -77039.0179 -77039.0179 0.0000 -3026.8003 -3030.7444 369451.9076 -3026.8003 -3030.7444 PRESSURE: 2526 -3533.78 -62.4216 -62.4513 -62.4216 -3591.41 -25.3921 -62.4513 -25.3921 -1980.9 GPRESSURE: 2526 -3527.47 -60.8689 -61.2906 -64.373 -3586.14 -26.1674 -64.1871 -23.4075 -1977.09 ENERGY: 2526 2601.8596 3633.4127 5655.6169 6.6988 -91844.9625 2908.7566 0.0000 0.0000 0.0000 -77038.6178 0.0000 -77038.6178 -77038.6178 0.0000 -3035.3617 -3030.2315 369451.9076 -3035.3617 -3030.2315 LINE MINIMIZER BRACKET: DX 0.000702463 0.000702463 DU -2.223 0.400099 DUDX -4979.32 -1285.59 2416.62 PRESSURE: 2527 -3527.65 -63.9778 -61.5633 -63.9778 -3584.24 -23.4865 -61.5633 -23.4865 -1977.01 GPRESSURE: 2527 -3527.92 -63.363 -60.211 -66.7708 -3585.7 -24.316 -63.2549 -21.6629 -1978.04 ENERGY: 2527 2598.6217 3632.3668 5655.6514 6.6838 -91840.3776 2907.8745 0.0000 0.0000 0.0000 -77039.1794 0.0000 -77039.1794 -77039.1794 0.0000 -3029.6335 -3030.5536 369451.9076 -3029.6335 -3030.5536 LINE MINIMIZER BRACKET: DX 0.000243397 0.000459065 DU -0.161492 0.561591 DUDX -1285.59 -3.90711 2416.62 LINE MINIMIZER REDUCING GRADIENT FROM 4484.47 TO 4.48447 PRESSURE: 2528 -3534.45 -64.7414 -60.8991 -64.7414 -3590.49 -21.8376 -60.8991 -21.8376 -1979.66 GPRESSURE: 2528 -3530.16 -63.3544 -59.2731 -67.0677 -3586.17 -22.9649 -62.8054 -20.1918 -1976.98 ENERGY: 2528 2600.0906 3632.7286 5655.6102 6.6802 -91843.9964 2908.3373 0.0000 0.0000 0.0000 -77040.5496 0.0000 -77040.5496 -77040.5496 0.0000 -3034.8662 -3031.1050 369451.9076 -3034.8662 -3031.1050 PRESSURE: 2529 -3541.52 -65.4381 -60.2202 -65.4381 -3596.98 -20.1797 -60.2202 -20.1797 -1982.63 GPRESSURE: 2529 -3532.42 -63.2699 -58.3159 -67.2943 -3586.63 -21.6059 -62.3437 -18.7181 -1976.03 ENERGY: 2529 2601.9503 3633.2077 5655.5714 6.6773 -91847.6321 2908.8194 0.0000 0.0000 0.0000 -77041.4059 0.0000 -77041.4059 -77041.4059 0.0000 -3040.3778 -3031.6952 369451.9076 -3040.3778 -3031.6952 PRESSURE: 2530 -3556.36 -66.8951 -58.9117 -66.8951 -3610.8 -16.925 -58.9117 -16.925 -1989.26 GPRESSURE: 2530 -3536.89 -63.1492 -56.4523 -67.8084 -3587.64 -18.964 -61.4642 -15.8447 -1974.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530 2606.8436 3634.5177 5655.5014 6.6734 -91854.8602 2909.8433 0.0000 0.0000 0.0000 -77041.4808 0.0000 -77041.4808 -77041.4808 0.0000 -3052.1385 -3032.9055 369451.9076 -3052.1385 -3032.9055 PRESSURE: 2531 -3589.76 -69.9937 -56.1122 -69.9937 -3641.65 -10.1364 -56.1122 -10.1364 -2005.42 GPRESSURE: 2531 -3546.46 -63.0374 -52.5159 -69.0064 -3589.9 -13.448 -59.5284 -9.89234 -1970.91 ENERGY: 2531 2621.3368 3638.5479 5655.3914 6.6733 -91869.4663 2912.1380 0.0000 0.0000 0.0000 -77035.3789 0.0000 -77035.3789 -77035.3789 0.0000 -3078.9421 -3035.7567 369451.9076 -3078.9421 -3035.7567 LINE MINIMIZER BRACKET: DX 0.000732871 0.00146574 DU -0.0748801 6.10193 DUDX -1621.18 1249.22 7021.15 PRESSURE: 2532 -3549.35 -66.2177 -59.5087 -66.2177 -3604.32 -18.44 -59.5087 -18.44 -1986.11 GPRESSURE: 2532 -3534.8 -63.204 -57.3064 -67.5664 -3587.2 -20.1951 -61.8627 -17.1808 -1975.05 ENERGY: 2532 2604.3873 3633.8539 5655.5326 6.6749 -91851.5379 2909.3601 0.0000 0.0000 0.0000 -77041.7292 0.0000 -77041.7292 -77041.7292 0.0000 -3046.5926 -3032.3526 369451.9076 -3046.5926 -3032.3526 LINE MINIMIZER BRACKET: DX 0.00039414 0.000338731 DU -0.323287 0.248407 DUDX -1621.18 -78.547 1249.22 PRESSURE: 2533 -3550.02 -66.2845 -59.4568 -66.2845 -3604.94 -18.2905 -59.4568 -18.2905 -1986.4 GPRESSURE: 2533 -3534.99 -63.1981 -57.2299 -67.5899 -3587.24 -20.0738 -61.8308 -17.0487 -1974.95 ENERGY: 2533 2604.6179 3633.9158 5655.5293 6.6747 -91851.8566 2909.4076 0.0000 0.0000 0.0000 -77041.7112 0.0000 -77041.7112 -77041.7112 0.0000 -3047.1229 -3032.3931 369451.9076 -3047.1229 -3032.3931 LINE MINIMIZER BRACKET: DX 0.00039414 3.38731e-05 DU -0.323287 0.0179531 DUDX -1621.18 -78.547 54.1908 PRESSURE: 2534 -3549.42 -66.2207 -59.5082 -66.2207 -3604.38 -18.4296 -59.5082 -18.4296 -1986.13 GPRESSURE: 2534 -3534.82 -63.1998 -57.3035 -67.5648 -3587.21 -20.1871 -61.8644 -17.1721 -1975.04 ENERGY: 2534 2604.4103 3633.8600 5655.5322 6.6748 -91851.5699 2909.3648 0.0000 0.0000 0.0000 -77041.7277 0.0000 -77041.7277 -77041.7277 0.0000 -3046.6457 -3032.3569 369451.9076 -3046.6457 -3032.3569 LINE MINIMIZER BRACKET: DX 0.00039414 3.38731e-06 DU -0.323287 0.00144548 DUDX -1621.18 -78.547 -65.2637 PRESSURE: 2535 -3549.35 -66.2177 -59.5087 -66.2177 -3604.32 -18.44 -59.5087 -18.44 -1986.11 GPRESSURE: 2535 -3534.8 -63.204 -57.3064 -67.5664 -3587.2 -20.1951 -61.8627 -17.1808 -1975.05 ENERGY: 2535 2604.3873 3633.8539 5655.5326 6.6749 -91851.5379 2909.3601 0.0000 0.0000 0.0000 -77041.7292 0.0000 -77041.7292 -77041.7292 0.0000 -3046.5926 -3032.3526 369451.9076 -3046.5926 -3032.3526 LINE MINIMIZER REDUCING GRADIENT FROM 4174.79 TO 4.17479 PRESSURE: 2536 -3540.04 -65.6558 -61.9033 -65.6558 -3593.67 -19.1193 -61.9033 -19.1193 -1980.27 GPRESSURE: 2536 -3533.11 -62.3531 -58.4854 -66.5235 -3584.51 -20.7665 -63.9557 -17.6147 -1975.6 ENERGY: 2536 2601.2158 3632.7040 5655.4354 6.6539 -91850.0461 2910.0913 0.0000 0.0000 0.0000 -77043.9457 0.0000 -77043.9457 -77043.9457 0.0000 -3037.9940 -3031.0719 369451.9076 -3037.9940 -3031.0719 PRESSURE: 2537 -3531.82 -65.1016 -64.3065 -65.1016 -3584.02 -19.7366 -64.3065 -19.7366 -1975.35 GPRESSURE: 2537 -3531.6 -61.4931 -59.6631 -65.4844 -3581.91 -21.3272 -66.0462 -18.0347 -1976.31 ENERGY: 2537 2599.2569 3631.9603 5655.3502 6.6388 -91848.6328 2910.8902 0.0000 0.0000 0.0000 -77044.5363 0.0000 -77044.5363 -77044.5363 0.0000 -3030.3954 -3029.9402 369451.9076 -3030.3954 -3029.9402 PRESSURE: 2538 -3518.38 -64.0459 -69.0863 -64.0459 -3567.6 -20.7093 -69.0863 -20.7093 -1968.04 GPRESSURE: 2538 -3528.87 -59.7905 -61.953 -63.4674 -3576.96 -22.3381 -70.1717 -18.7776 -1977.99 ENERGY: 2538 2598.9850 3631.6930 5655.2158 6.6260 -91845.8659 2912.7013 0.0000 0.0000 0.0000 -77040.6447 0.0000 -77040.6447 -77040.6447 0.0000 -3018.0073 -3027.9376 369451.9076 -3018.0073 -3027.9376 LINE MINIMIZER BRACKET: DX 0.000749941 0.00149988 DU -0.59061 3.89158 DUDX -1937.88 304.674 4814.39 PRESSURE: 2539 -3532.9 -65.1872 -63.98 -65.1872 -3585.27 -19.6497 -63.98 -19.6497 -1975.96 GPRESSURE: 2539 -3531.8 -61.6225 -59.5084 -65.6376 -3582.23 -21.2453 -65.7638 -17.9721 -1976.18 ENERGY: 2539 2599.4573 3632.0396 5655.3613 6.6406 -91848.8062 2910.7746 0.0000 0.0000 0.0000 -77044.5327 0.0000 -77044.5327 -77044.5327 0.0000 -3031.3753 -3030.0691 369451.9076 -3031.3753 -3030.0691 LINE MINIMIZER BRACKET: DX 0.000104598 0.00149988 DU -0.00367095 3.89158 DUDX -8.49712 304.674 4814.39 PRESSURE: 2540 -3532.32 -65.1345 -64.1643 -65.1345 -3584.6 -19.6915 -64.1643 -19.6915 -1975.63 GPRESSURE: 2540 -3531.71 -61.5449 -59.597 -65.5476 -3582.08 -21.2847 -65.9244 -18.0005 -1976.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540 2599.3439 3631.9949 5655.3551 6.6396 -91848.7285 2910.8382 0.0000 0.0000 0.0000 -77044.5568 0.0000 -77044.5568 -77044.5568 0.0000 -3030.8513 -3030.0165 369451.9076 -3030.8513 -3030.0165 LINE MINIMIZER BRACKET: DX 5.77012e-05 4.6897e-05 DU -0.0241028 0.0204318 DUDX -8.49712 164.274 304.674 PRESSURE: 2541 -3532.41 -65.1419 -64.1391 -65.1419 -3584.7 -19.6831 -64.1391 -19.6831 -1975.68 GPRESSURE: 2541 -3531.73 -61.5559 -59.5854 -65.5602 -3582.1 -21.2764 -65.9025 -17.9941 -1976.25 ENERGY: 2541 2599.3594 3632.0011 5655.3560 6.6397 -91848.7427 2910.8292 0.0000 0.0000 0.0000 -77044.5572 0.0000 -77044.5572 -77044.5572 0.0000 -3030.9283 -3030.0273 369451.9076 -3030.9283 -3030.0273 LINE MINIMIZER BRACKET: DX 4.95578e-05 8.14342e-06 DU -0.0245372 0.000434386 DUDX -8.49712 139.859 164.274 PRESSURE: 2542 -3532.46 -65.1489 -64.1224 -65.1489 -3584.76 -19.6828 -64.1224 -19.6828 -1975.71 GPRESSURE: 2542 -3531.74 -61.5655 -59.5777 -65.5709 -3582.12 -21.2759 -65.8881 -17.9947 -1976.24 ENERGY: 2542 2599.3700 3632.0052 5655.3566 6.6398 -91848.7507 2910.8232 0.0000 0.0000 0.0000 -77044.5559 0.0000 -77044.5559 -77044.5559 0.0000 -3030.9785 -3030.0328 369451.9076 -3030.9785 -3030.0328 LINE MINIMIZER BRACKET: DX 5.45772e-06 8.14342e-06 DU -0.00128784 0.000434386 DUDX 123.538 139.859 164.274 PRESSURE: 2543 -3532.41 -65.1419 -64.1391 -65.1419 -3584.7 -19.6831 -64.1391 -19.6831 -1975.68 GPRESSURE: 2543 -3531.73 -61.5559 -59.5854 -65.5602 -3582.1 -21.2764 -65.9025 -17.9941 -1976.25 ENERGY: 2543 2599.3594 3632.0011 5655.3560 6.6397 -91848.7427 2910.8292 0.0000 0.0000 0.0000 -77044.5572 0.0000 -77044.5572 -77044.5572 0.0000 -3030.9283 -3030.0273 369451.9076 -3030.9283 -3030.0273 LINE MINIMIZER REDUCING GRADIENT FROM 5520.45 TO 5.52045 PRESSURE: 2544 -3527.64 -68.5704 -62.4836 -68.5704 -3572.74 -20.6427 -62.4836 -20.6427 -1964.54 GPRESSURE: 2544 -3533.69 -66.7009 -58.76 -70.017 -3578.93 -21.7925 -64.9787 -18.9036 -1969.6 ENERGY: 2544 2596.6709 3630.7182 5655.2741 6.6272 -91847.9015 2911.7435 0.0000 0.0000 0.0000 -77046.8676 0.0000 -77046.8676 -77046.8676 0.0000 -3021.6386 -3027.4020 369451.9076 -3021.6386 -3027.4020 PRESSURE: 2545 -3524.37 -71.9229 -60.8199 -71.9229 -3561.97 -21.6168 -60.8199 -21.6168 -1954.47 GPRESSURE: 2545 -3535.92 -71.7756 -57.9064 -74.425 -3575.77 -22.3575 -64.0336 -19.876 -1963.05 ENERGY: 2545 2595.6280 3629.9337 5655.2055 6.6228 -91847.0783 2912.7552 0.0000 0.0000 0.0000 -77046.9331 0.0000 -77046.9331 -77046.9331 0.0000 -3013.6056 -3024.9148 369451.9076 -3013.6056 -3024.9148 PRESSURE: 2546 -3521.91 -78.5719 -57.4088 -78.5719 -3544.81 -23.4969 -57.4088 -23.4969 -1937.8 GPRESSURE: 2546 -3540.8 -81.9257 -56.0502 -83.267 -3570.31 -23.5471 -62.0277 -21.8962 -1950.52 ENERGY: 2546 2598.4966 3629.8607 5655.1085 6.6381 -91845.6858 2915.0915 0.0000 0.0000 0.0000 -77040.4904 0.0000 -77040.4904 -77040.4904 0.0000 -3001.5068 -3020.5456 369451.9076 -3001.5068 -3020.5456 LINE MINIMIZER BRACKET: DX 0.000626836 0.00125367 DU -0.0654947 6.44266 DUDX -1970.95 1591.86 8775.2 PRESSURE: 2547 -3525.73 -70.3375 -61.6046 -70.3375 -3566.85 -21.1762 -61.6046 -21.1762 -1959.03 GPRESSURE: 2547 -3534.85 -69.3823 -58.3135 -72.3416 -3577.22 -22.1036 -64.4816 -19.4279 -1966.08 ENERGY: 2547 2595.9122 3630.2398 5655.2360 6.6239 -91847.4487 2912.2680 0.0000 0.0000 0.0000 -77047.1687 0.0000 -77047.1687 -77047.1687 0.0000 -3017.2041 -3026.0503 369451.9076 -3017.2041 -3026.0503 LINE MINIMIZER BRACKET: DX 0.000332722 0.000294113 DU -0.30115 0.235655 DUDX -1970.95 -81.6898 1591.86 PRESSURE: 2548 -3525.58 -70.4927 -61.5257 -70.4927 -3566.35 -21.2142 -61.5257 -21.2142 -1958.57 GPRESSURE: 2548 -3534.96 -69.6185 -58.2725 -72.5469 -3577.07 -22.1219 -64.4355 -19.4658 -1965.78 ENERGY: 2548 2595.8675 3630.2042 5655.2329 6.6237 -91847.4147 2912.3157 0.0000 0.0000 0.0000 -77047.1708 0.0000 -77047.1708 -77047.1708 0.0000 -3016.8353 -3025.9384 369451.9076 -3016.8353 -3025.9384 LINE MINIMIZER BRACKET: DX 2.94113e-05 0.000264702 DU -0.0020137 0.237669 DUDX -81.6898 85.5521 1591.86 PRESSURE: 2549 -3525.63 -70.4486 -61.5456 -70.4486 -3566.49 -21.2025 -61.5456 -21.2025 -1958.7 GPRESSURE: 2549 -3534.93 -69.5519 -58.2817 -72.4888 -3577.12 -22.1163 -64.4463 -19.4542 -1965.86 ENERGY: 2549 2595.8795 3630.2140 5655.2337 6.6238 -91847.4257 2912.3025 0.0000 0.0000 0.0000 -77047.1723 0.0000 -77047.1723 -77047.1723 0.0000 -3016.9390 -3025.9713 369451.9076 -3016.9390 -3025.9713 LINE MINIMIZER BRACKET: DX 2.12428e-05 8.16848e-06 DU -0.00353398 0.00152028 DUDX -81.6898 39.1172 85.5521 PRESSURE: 2550 -3525.64 -70.4403 -61.551 -70.4403 -3566.53 -21.1996 -61.551 -21.1996 -1958.73 GPRESSURE: 2550 -3534.92 -69.5377 -58.2845 -72.4766 -3577.13 -22.1148 -64.4494 -19.4514 -1965.88 TIMING: 2550 CPU: 353.962, 0.139241/step Wall: 353.962, 0.139241/step, 0.0560831 hours remaining, 2583.839844 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: 2550 2595.8827 3630.2165 5655.2340 6.6238 -91847.4283 2912.2990 0.0000 0.0000 0.0000 -77047.1723 0.0000 -77047.1723 -77047.1723 0.0000 -3016.9658 -3025.9795 369451.9076 -3016.9658 -3025.9795 LINE MINIMIZER BRACKET: DX 1.91186e-05 2.12428e-06 DU -0.00357495 4.09643e-05 DUDX -81.6898 27.0469 39.1172 PRESSURE: 2551 -3525.64 -70.4313 -61.5544 -70.4313 -3566.56 -21.1975 -61.5544 -21.1975 -1958.76 GPRESSURE: 2551 -3534.91 -69.5236 -58.2854 -72.4645 -3577.14 -22.114 -64.4509 -19.4492 -1965.9 ENERGY: 2551 2595.8856 3630.2188 5655.2342 6.6238 -91847.4280 2912.2959 0.0000 0.0000 0.0000 -77047.1697 0.0000 -77047.1697 -77047.1697 0.0000 -3016.9871 -3025.9842 369451.9076 -3016.9871 -3025.9842 LINE MINIMIZER BRACKET: DX 1.91186e-06 2.12428e-06 DU -0.00260799 4.09643e-05 DUDX 16.1852 27.0469 39.1172 PRESSURE: 2552 -3525.64 -70.4403 -61.551 -70.4403 -3566.53 -21.1996 -61.551 -21.1996 -1958.73 GPRESSURE: 2552 -3534.92 -69.5377 -58.2845 -72.4766 -3577.13 -22.1148 -64.4494 -19.4514 -1965.88 ENERGY: 2552 2595.8827 3630.2165 5655.2340 6.6238 -91847.4283 2912.2990 0.0000 0.0000 0.0000 -77047.1723 0.0000 -77047.1723 -77047.1723 0.0000 -3016.9658 -3025.9795 369451.9076 -3016.9658 -3025.9795 LINE MINIMIZER REDUCING GRADIENT FROM 5160.15 TO 5.16015 PRESSURE: 2553 -3527.88 -68.4165 -60.8491 -68.4165 -3573.22 -21.3619 -60.8491 -21.3619 -1967.42 GPRESSURE: 2553 -3531.21 -68.6463 -59.2763 -71.1278 -3577.72 -22.1294 -64.7633 -19.9765 -1967.52 ENERGY: 2553 2598.5274 3630.7590 5655.1317 6.6209 -91853.8231 2913.2447 0.0000 0.0000 0.0000 -77049.5394 0.0000 -77049.5394 -77049.5394 0.0000 -3022.8400 -3025.4838 369451.9076 -3022.8400 -3025.4838 PRESSURE: 2554 -3531.24 -66.3871 -60.1494 -66.3871 -3581.06 -21.5325 -60.1494 -21.5325 -1977.06 GPRESSURE: 2554 -3527.47 -67.7665 -60.2447 -69.7977 -3578.39 -22.1919 -65.0583 -20.5549 -1969.18 ENERGY: 2554 2602.7323 3631.7891 5655.0412 6.6219 -91860.1594 2914.2781 0.0000 0.0000 0.0000 -77049.6968 0.0000 -77049.6968 -77049.6968 0.0000 -3029.7908 -3025.0107 369451.9076 -3029.7908 -3025.0107 PRESSURE: 2555 -3541.91 -62.2868 -58.7715 -62.2868 -3600.31 -21.8497 -58.7715 -21.8497 -1999.65 GPRESSURE: 2555 -3520.41 -66.0306 -62.1053 -67.2253 -3579.99 -22.4088 -65.6126 -21.8226 -1973.03 ENERGY: 2555 2615.8391 3635.3134 5654.8953 6.6360 -91873.0163 2916.6282 0.0000 0.0000 0.0000 -77043.7043 0.0000 -77043.7043 -77043.7043 0.0000 -3047.2868 -3024.4759 369451.9076 -3047.2868 -3024.4759 LINE MINIMIZER BRACKET: DX 0.000655573 0.00131115 DU -0.157435 5.99251 DUDX -1933.56 1306.73 7840.6 PRESSURE: 2556 -3529.67 -67.2209 -60.4502 -67.2209 -3577.65 -21.4693 -60.4502 -21.4693 -1972.88 GPRESSURE: 2556 -3529.04 -68.1126 -59.8445 -70.3316 -3578.14 -22.1718 -64.9437 -20.314 -1968.47 ENERGY: 2556 2600.7657 3631.2945 5655.0780 6.6210 -91857.4991 2913.8306 0.0000 0.0000 0.0000 -77049.9093 0.0000 -77049.9093 -77049.9093 0.0000 -3026.7331 -3025.2168 369451.9076 -3026.7331 -3025.2168 LINE MINIMIZER BRACKET: DX 0.000378674 0.000276898 DU -0.369942 0.212507 DUDX -1933.56 -63.7961 1306.73 PRESSURE: 2557 -3529.83 -67.1337 -60.4136 -67.1337 -3577.98 -21.4772 -60.4136 -21.4772 -1973.28 GPRESSURE: 2557 -3528.89 -68.0741 -59.8777 -70.2747 -3578.16 -22.1751 -64.9491 -20.3391 -1968.54 ENERGY: 2557 2600.9498 3631.3401 5655.0742 6.6210 -91857.7665 2913.8746 0.0000 0.0000 0.0000 -77049.9068 0.0000 -77049.9068 -77049.9068 0.0000 -3027.0313 -3025.1967 369451.9076 -3027.0313 -3025.1967 LINE MINIMIZER BRACKET: DX 0.000378674 2.76898e-05 DU -0.369942 0.00253967 DUDX -1933.56 -63.7961 73.1124 PRESSURE: 2558 -3529.71 -67.2033 -60.4388 -67.2033 -3577.72 -21.4697 -60.4388 -21.4697 -1972.97 GPRESSURE: 2558 -3529.01 -68.105 -59.8478 -70.3201 -3578.14 -22.1714 -64.9408 -20.318 -1968.49 ENERGY: 2558 2600.8033 3631.3038 5655.0772 6.6210 -91857.5579 2913.8396 0.0000 0.0000 0.0000 -77049.9131 0.0000 -77049.9131 -77049.9131 0.0000 -3026.7983 -3025.2168 369451.9076 -3026.7983 -3025.2168 LINE MINIMIZER BRACKET: DX 5.67953e-06 2.20103e-05 DU -0.00375658 0.00629626 DUDX -63.7961 -35.7363 73.1124 PRESSURE: 2559 -3529.71 -67.1986 -60.4378 -67.1986 -3577.75 -21.4694 -60.4378 -21.4694 -1973 GPRESSURE: 2559 -3528.99 -68.1038 -59.8523 -70.3181 -3578.14 -22.1709 -64.9433 -20.3192 -1968.5 ENERGY: 2559 2600.8178 3631.3074 5655.0769 6.6210 -91857.5770 2913.8431 0.0000 0.0000 0.0000 -77049.9108 0.0000 -77049.9108 -77049.9108 0.0000 -3026.8197 -3025.2130 369451.9076 -3026.8197 -3025.2130 LINE MINIMIZER BRACKET: DX 5.67953e-06 2.20103e-06 DU -0.00375658 0.00227761 DUDX -63.7961 -35.7363 -24.8718 PRESSURE: 2560 -3529.71 -67.2033 -60.4388 -67.2033 -3577.72 -21.4697 -60.4388 -21.4697 -1972.97 GPRESSURE: 2560 -3529.01 -68.105 -59.8478 -70.3201 -3578.14 -22.1714 -64.9408 -20.318 -1968.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560 2600.8033 3631.3038 5655.0772 6.6210 -91857.5579 2913.8396 0.0000 0.0000 0.0000 -77049.9131 0.0000 -77049.9131 -77049.9131 0.0000 -3026.7983 -3025.2168 369451.9076 -3026.7983 -3025.2168 LINE MINIMIZER REDUCING GRADIENT FROM 3729.2 TO 3.7292 PRESSURE: 2561 -3534.2 -69.7268 -60.422 -69.7268 -3583.01 -18.2083 -60.422 -18.2083 -1974 GPRESSURE: 2561 -3528.94 -68.8266 -58.7294 -70.3362 -3576.53 -19.1283 -63.0803 -17.5798 -1965.18 ENERGY: 2561 2602.8889 3631.8151 5654.9856 6.6149 -91862.6062 2914.4075 0.0000 0.0000 0.0000 -77051.8943 0.0000 -77051.8943 -77051.8943 0.0000 -3030.4036 -3023.5501 369451.9076 -3030.4036 -3023.5501 PRESSURE: 2562 -3539.6 -72.2211 -60.3387 -72.2211 -3589.28 -14.9421 -60.3387 -14.9421 -1975.71 GPRESSURE: 2562 -3528.96 -69.5366 -57.5214 -70.3495 -3575.08 -16.1235 -61.1433 -14.8864 -1961.88 ENERGY: 2562 2606.2455 3632.6944 5654.9044 6.6134 -91867.6741 2915.0356 0.0000 0.0000 0.0000 -77052.1806 0.0000 -77052.1806 -77052.1806 0.0000 -3034.8592 -3021.9728 369451.9076 -3034.8592 -3021.9728 PRESSURE: 2563 -3553.01 -77.0523 -60.1739 -77.0523 -3604.41 -8.17202 -60.1739 -8.17202 -1981.76 GPRESSURE: 2563 -3529.19 -70.8623 -55.0634 -70.3036 -3572.39 -10.0195 -57.2333 -9.41096 -1955.95 ENERGY: 2563 2616.7739 3635.5591 5654.7736 6.6248 -91877.9448 2916.4847 0.0000 0.0000 0.0000 -77047.7287 0.0000 -77047.7287 -77047.7287 0.0000 -3046.3947 -3019.1768 369451.9076 -3046.3947 -3019.1768 LINE MINIMIZER BRACKET: DX 0.000760241 0.00152048 DU -0.286377 4.45189 DUDX -1507.43 719.184 5194.32 PRESSURE: 2564 -3537.77 -71.3976 -60.3832 -71.3976 -3587.17 -16.0217 -60.3832 -16.0217 -1975.09 GPRESSURE: 2564 -3528.99 -69.2973 -57.9373 -70.3366 -3575.59 -17.113 -61.7982 -15.774 -1962.98 ENERGY: 2564 2605.0040 3632.3653 5654.9299 6.6134 -91866.0457 2914.8227 0.0000 0.0000 0.0000 -77052.3104 0.0000 -77052.3104 -77052.3104 0.0000 -3033.3420 -3022.5192 369451.9076 -3033.3420 -3022.5192 LINE MINIMIZER BRACKET: DX 0.000510782 0.000249459 DU -0.416149 0.129772 DUDX -1507.43 -12.2212 719.184 PRESSURE: 2565 -3537.94 -71.4744 -60.377 -71.4744 -3587.36 -15.917 -60.377 -15.917 -1975.13 GPRESSURE: 2565 -3528.98 -69.3149 -57.8948 -70.3327 -3575.53 -17.0171 -61.7312 -15.6884 -1962.85 ENERGY: 2565 2605.1220 3632.3964 5654.9273 6.6134 -91866.1974 2914.8437 0.0000 0.0000 0.0000 -77052.2946 0.0000 -77052.2946 -77052.2946 0.0000 -3033.4780 -3022.4527 369451.9076 -3033.4780 -3022.4527 LINE MINIMIZER BRACKET: DX 0.000510782 2.49459e-05 DU -0.416149 0.0158039 DUDX -1507.43 -12.2212 60.9172 PRESSURE: 2566 -3537.79 -71.4058 -60.3814 -71.4058 -3587.19 -16.0093 -60.3814 -16.0093 -1975.1 GPRESSURE: 2566 -3528.99 -69.2997 -57.932 -70.3367 -3575.59 -17.1017 -61.7904 -15.7637 -1962.97 ENERGY: 2566 2605.0158 3632.3684 5654.9297 6.6134 -91866.0635 2914.8248 0.0000 0.0000 0.0000 -77052.3116 0.0000 -77052.3116 -77052.3116 0.0000 -3033.3583 -3022.5153 369451.9076 -3033.3583 -3022.5153 LINE MINIMIZER BRACKET: DX 2.49459e-06 2.24513e-05 DU -0.00117449 0.0169783 DUDX -12.2212 -4.9096 60.9172 PRESSURE: 2567 -3537.8 -71.4092 -60.3795 -71.4092 -3587.21 -15.9995 -60.3795 -15.9995 -1975.1 GPRESSURE: 2567 -3528.98 -69.2976 -57.9268 -70.3325 -3575.58 -17.0926 -61.7829 -15.7555 -1962.96 ENERGY: 2567 2605.0263 3632.3712 5654.9294 6.6134 -91866.0750 2914.8267 0.0000 0.0000 0.0000 -77052.3081 0.0000 -77052.3081 -77052.3081 0.0000 -3033.3683 -3022.5069 369451.9076 -3033.3683 -3022.5069 LINE MINIMIZER BRACKET: DX 2.49459e-06 2.24513e-06 DU -0.00117449 0.003511 DUDX -12.2212 -4.9096 1.66067 LINE MINIMIZER REDUCING GRADIENT FROM 4540.94 TO 4.54094 PRESSURE: 2568 -3534.94 -71.5266 -61.4574 -71.5266 -3582.66 -20.1136 -61.4574 -20.1136 -1968.73 GPRESSURE: 2568 -3530.57 -68.1741 -58.2403 -68.7328 -3576.68 -20.6799 -61.6398 -19.8972 -1961.02 ENERGY: 2568 2602.5659 3632.0525 5654.8463 6.6190 -91866.0750 2915.4308 0.0000 0.0000 0.0000 -77054.5605 0.0000 -77054.5605 -77054.5605 0.0000 -3028.7767 -3022.7560 369451.9076 -3028.7767 -3022.7560 PRESSURE: 2569 -3533.09 -71.5963 -62.6176 -71.5963 -3579.15 -24.1492 -62.6176 -24.1492 -1963.19 GPRESSURE: 2569 -3532.21 -67.0383 -58.6034 -67.1307 -3577.91 -24.2347 -61.5411 -24.0109 -1959.15 ENERGY: 2569 2601.2267 3632.0994 5654.7744 6.6338 -91866.0983 2916.1109 0.0000 0.0000 0.0000 -77055.2532 0.0000 -77055.2532 -77055.2532 0.0000 -3025.1467 -3023.0859 369451.9076 -3025.1467 -3023.0859 PRESSURE: 2570 -3532.38 -71.5736 -64.9771 -71.5736 -3575.2 -32.0892 -64.9771 -32.0892 -1954.83 GPRESSURE: 2570 -3535.63 -64.7341 -59.2121 -63.9157 -3580.66 -31.3483 -61.2778 -32.2584 -1955.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570 2601.9239 3633.2884 5654.6641 6.6911 -91866.2548 2917.7155 0.0000 0.0000 0.0000 -77051.9718 0.0000 -77051.9718 -77051.9718 0.0000 -3020.8034 -3024.0090 369451.9076 -3020.8034 -3024.0090 LINE MINIMIZER BRACKET: DX 0.000670569 0.00134114 DU -0.692669 3.28135 DUDX -2224.83 100.849 4789.45 PRESSURE: 2571 -3533.26 -71.5944 -62.4965 -71.5944 -3579.47 -23.741 -62.4965 -23.741 -1963.71 GPRESSURE: 2571 -3532.06 -67.1558 -58.5649 -67.294 -3577.78 -23.8719 -61.5473 -23.5916 -1959.33 ENERGY: 2571 2601.3101 3632.0783 5654.7811 6.6319 -91866.1037 2916.0393 0.0000 0.0000 0.0000 -77055.2630 0.0000 -77055.2630 -77055.2630 0.0000 -3025.4756 -3023.0579 369451.9076 -3025.4756 -3023.0579 LINE MINIMIZER BRACKET: DX 0.000603512 6.70569e-05 DU -0.702476 0.00980703 DUDX -2224.83 -132.223 100.849 PRESSURE: 2572 -3533.2 -71.5985 -62.5221 -71.5985 -3579.37 -23.8378 -62.5221 -23.8378 -1963.57 GPRESSURE: 2572 -3532.08 -67.1317 -58.5713 -67.2592 -3577.79 -23.9582 -61.5425 -23.691 -1959.27 ENERGY: 2572 2601.2893 3632.0830 5654.7795 6.6323 -91866.0857 2916.0562 0.0000 0.0000 0.0000 -77055.2454 0.0000 -77055.2454 -77055.2454 0.0000 -3025.3792 -3023.0472 369451.9076 -3025.3792 -3023.0472 LINE MINIMIZER BRACKET: DX 0.000603512 1.59199e-05 DU -0.702476 0.0175862 DUDX -2224.83 -132.223 -76.8726 PRESSURE: 2573 -3533.26 -71.5944 -62.4965 -71.5944 -3579.47 -23.741 -62.4965 -23.741 -1963.71 GPRESSURE: 2573 -3532.06 -67.1558 -58.5649 -67.294 -3577.78 -23.8719 -61.5473 -23.5916 -1959.33 ENERGY: 2573 2601.3101 3632.0783 5654.7811 6.6319 -91866.1037 2916.0393 0.0000 0.0000 0.0000 -77055.2630 0.0000 -77055.2630 -77055.2630 0.0000 -3025.4756 -3023.0579 369451.9076 -3025.4756 -3023.0579 LINE MINIMIZER REDUCING GRADIENT FROM 5132.01 TO 5.13201 PRESSURE: 2574 -3524.59 -71.9356 -62.1084 -71.9356 -3572.38 -23.4886 -62.1084 -23.4886 -1958.68 GPRESSURE: 2574 -3528.07 -67.5307 -60.0071 -68.7195 -3577.05 -22.2851 -62.9831 -22.5757 -1959.27 ENERGY: 2574 2598.7361 3631.5904 5654.6863 6.6453 -91865.9163 2916.7149 0.0000 0.0000 0.0000 -77057.5433 0.0000 -77057.5433 -77057.5433 0.0000 -3018.5495 -3021.4622 369451.9076 -3018.5495 -3021.4622 PRESSURE: 2575 -3517.1 -72.2182 -61.7419 -72.2182 -3566.32 -23.1626 -61.7419 -23.1626 -1954.78 GPRESSURE: 2575 -3524.19 -67.8846 -61.4206 -70.1442 -3576.31 -20.6578 -64.394 -21.5245 -1959.45 ENERGY: 2575 2597.6160 3631.5184 5654.6012 6.6629 -91865.7785 2917.4826 0.0000 0.0000 0.0000 -77057.8974 0.0000 -77057.8974 -77057.8974 0.0000 -3012.7334 -3019.9826 369451.9076 -3012.7334 -3019.9826 PRESSURE: 2576 -3505.49 -72.6581 -61.096 -72.6581 -3557.53 -22.4704 -61.096 -22.4704 -1949.97 GPRESSURE: 2576 -3516.56 -68.62 -64.1964 -73.0476 -3575.07 -17.4919 -67.1674 -19.5102 -1960.2 ENERGY: 2576 2599.7484 3632.6200 5654.4604 6.7109 -91865.5688 2919.3144 0.0000 0.0000 0.0000 -77052.7148 0.0000 -77052.7148 -77052.7148 0.0000 -3004.3321 -3017.2758 369451.9076 -3004.3321 -3017.2758 LINE MINIMIZER BRACKET: DX 0.000635647 0.00127129 DU -0.354116 5.18264 DUDX -2074.26 994.12 7174.39 PRESSURE: 2577 -3519.36 -72.122 -61.8305 -72.122 -3568.12 -23.2687 -61.8305 -23.2687 -1955.95 GPRESSURE: 2577 -3525.41 -67.7595 -60.9421 -69.6744 -3576.53 -21.178 -63.9182 -21.8586 -1959.41 ENERGY: 2577 2597.8165 3631.4962 5654.6274 6.6568 -91865.8205 2917.2263 0.0000 0.0000 0.0000 -77057.9974 0.0000 -77057.9974 -77057.9974 0.0000 -3014.4798 -3020.4484 369451.9076 -3014.4798 -3020.4484 LINE MINIMIZER BRACKET: DX 0.000431965 0.000203682 DU -0.454068 0.0999521 DUDX -2074.26 9.65214 994.12 PRESSURE: 2578 -3519.85 -72.0954 -61.8487 -72.0954 -3568.52 -23.2733 -61.8487 -23.2733 -1956.2 GPRESSURE: 2578 -3525.66 -67.727 -60.8398 -69.5704 -3576.58 -21.2697 -63.8161 -21.9119 -1959.39 ENERGY: 2578 2597.8782 3631.4970 5654.6331 6.6556 -91865.8228 2917.1732 0.0000 0.0000 0.0000 -77057.9858 0.0000 -77057.9858 -77057.9858 0.0000 -3014.8572 -3020.5410 369451.9076 -3014.8572 -3020.5410 LINE MINIMIZER BRACKET: DX 4.31965e-05 0.000203682 DU -0.011587 0.0999521 DUDX -199.041 9.65214 994.12 PRESSURE: 2579 -3519.4 -72.1194 -61.8365 -72.1194 -3568.16 -23.2668 -61.8365 -23.2668 -1955.97 GPRESSURE: 2579 -3525.42 -67.7566 -60.9359 -69.6639 -3576.53 -21.1848 -63.9119 -21.8614 -1959.4 ENERGY: 2579 2597.8223 3631.4962 5654.6280 6.6567 -91865.8130 2917.2209 0.0000 0.0000 0.0000 -77057.9889 0.0000 -77057.9889 -77057.9889 0.0000 -3014.5092 -3020.4498 369451.9076 -3014.5092 -3020.4498 LINE MINIMIZER BRACKET: DX 4.31965e-06 0.000203682 DU -0.00849999 0.0999521 DUDX -11.1803 9.65214 994.12 PRESSURE: 2580 -3519.37 -72.1218 -61.8307 -72.1218 -3568.13 -23.2689 -61.8307 -23.2689 -1955.96 GPRESSURE: 2580 -3525.41 -67.7592 -60.9411 -69.6734 -3576.53 -21.1791 -63.9172 -21.8593 -1959.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580 2597.8171 3631.4962 5654.6274 6.6568 -91865.8206 2917.2257 0.0000 0.0000 0.0000 -77057.9974 0.0000 -77057.9974 -77057.9974 0.0000 -3014.4837 -3020.4494 369451.9076 -3014.4837 -3020.4494 LINE MINIMIZER BRACKET: DX 4.31965e-07 0.000203682 DU -6.37336e-06 0.0999521 DUDX 7.56548 9.65214 994.12 PRESSURE: 2581 -3519.36 -72.122 -61.8305 -72.122 -3568.12 -23.2687 -61.8305 -23.2687 -1955.95 GPRESSURE: 2581 -3525.41 -67.7595 -60.9421 -69.6744 -3576.53 -21.178 -63.9182 -21.8586 -1959.41 ENERGY: 2581 2597.8165 3631.4962 5654.6274 6.6568 -91865.8205 2917.2263 0.0000 0.0000 0.0000 -77057.9974 0.0000 -77057.9974 -77057.9974 0.0000 -3014.4798 -3020.4484 369451.9076 -3014.4798 -3020.4484 LINE MINIMIZER REDUCING GRADIENT FROM 4765.92 TO 4.76592 PRESSURE: 2582 -3528.6 -71.2977 -57.6061 -71.2977 -3577.58 -21.1136 -57.6061 -21.1136 -1959.45 GPRESSURE: 2582 -3531.39 -66.9801 -58.0051 -69.8167 -3579.69 -19.643 -60.7639 -19.8582 -1960.18 ENERGY: 2582 2598.9237 3632.1383 5654.5400 6.6605 -91870.3223 2918.0270 0.0000 0.0000 0.0000 -77060.0328 0.0000 -77060.0328 -77060.0328 0.0000 -3021.8768 -3023.7574 369451.9076 -3021.8768 -3023.7574 PRESSURE: 2583 -3538.83 -70.499 -53.4123 -70.499 -3588.13 -18.9546 -53.4123 -18.9546 -1963.88 GPRESSURE: 2583 -3537.37 -66.2737 -55.0514 -70.038 -3582.95 -18.1563 -57.6011 -17.9117 -1961.06 ENERGY: 2583 2601.6870 3633.2097 5654.4620 6.6663 -91874.7801 2918.9178 0.0000 0.0000 0.0000 -77059.8373 0.0000 -77059.8373 -77059.8373 0.0000 -3030.2805 -3027.1252 369451.9076 -3030.2805 -3027.1252 LINE MINIMIZER BRACKET: DX 0.000643118 0.000643118 DU -2.03548 0.195509 DUDX -4765.92 -1412.35 1949.68 PRESSURE: 2584 -3532.68 -70.958 -55.9145 -70.958 -3581.78 -20.2317 -55.9145 -20.2317 -1961.14 GPRESSURE: 2584 -3533.84 -66.673 -56.8296 -69.8914 -3581.01 -19.03 -59.5024 -19.0569 -1960.51 ENERGY: 2584 2599.8601 3632.5271 5654.5068 6.6626 -91872.1486 2918.3823 0.0000 0.0000 0.0000 -77060.2097 0.0000 -77060.2097 -77060.2097 0.0000 -3025.1990 -3025.1215 369451.9076 -3025.1990 -3025.1215 LINE MINIMIZER BRACKET: DX 0.000264604 0.000378514 DU -0.176874 0.372383 DUDX -1412.35 -30.1741 1949.68 PRESSURE: 2585 -3533.29 -70.9102 -55.6642 -70.9102 -3582.38 -20.1126 -55.6642 -20.1126 -1961.39 GPRESSURE: 2585 -3534.21 -66.63 -56.6518 -69.9027 -3581.19 -18.9495 -59.3131 -18.9503 -1960.56 ENERGY: 2585 2600.0169 3632.5887 5654.5022 6.6629 -91872.4095 2918.4344 0.0000 0.0000 0.0000 -77060.2043 0.0000 -77060.2043 -77060.2043 0.0000 -3025.6883 -3025.3176 369451.9076 -3025.6883 -3025.3176 LINE MINIMIZER BRACKET: DX 0.000264604 3.78514e-05 DU -0.176874 0.00538379 DUDX -1412.35 -30.1741 167.654 PRESSURE: 2586 -3532.74 -70.9524 -55.8868 -70.9524 -3581.84 -20.2201 -55.8868 -20.2201 -1961.16 GPRESSURE: 2586 -3533.88 -66.668 -56.809 -69.8915 -3581.03 -19.022 -59.4808 -19.0464 -1960.51 ENERGY: 2586 2599.8755 3632.5332 5654.5063 6.6626 -91872.1728 2918.3875 0.0000 0.0000 0.0000 -77060.2076 0.0000 -77060.2076 -77060.2076 0.0000 -3025.2458 -3025.1389 369451.9076 -3025.2458 -3025.1389 LINE MINIMIZER BRACKET: DX 0.000264604 3.78514e-06 DU -0.176874 0.00208838 DUDX -1412.35 -30.1741 -10.3732 PRESSURE: 2587 -3532.68 -70.958 -55.9145 -70.958 -3581.78 -20.2317 -55.9145 -20.2317 -1961.14 GPRESSURE: 2587 -3533.84 -66.6729 -56.8296 -69.8914 -3581.01 -19.03 -59.5024 -19.0569 -1960.51 ENERGY: 2587 2599.8601 3632.5271 5654.5068 6.6626 -91872.1486 2918.3823 0.0000 0.0000 0.0000 -77060.2097 0.0000 -77060.2097 -77060.2097 0.0000 -3025.1990 -3025.1215 369451.9076 -3025.1990 -3025.1215 LINE MINIMIZER REDUCING GRADIENT FROM 4250.86 TO 4.25086 PRESSURE: 2588 -3535.21 -71.4466 -57.9366 -71.4466 -3585.22 -20.7949 -57.9366 -20.7949 -1962.45 GPRESSURE: 2588 -3533.74 -67.2945 -58.4037 -70.2472 -3580.11 -20.7054 -60.7352 -20.0217 -1959.3 ENERGY: 2588 2600.7807 3632.7825 5654.4523 6.6554 -91874.9523 2918.8097 0.0000 0.0000 0.0000 -77061.4716 0.0000 -77061.4716 -77061.4716 0.0000 -3027.6257 -3024.3838 369451.9076 -3027.6257 -3024.3838 PRESSURE: 2589 -3537.9 -71.9029 -59.9502 -71.9029 -3588.77 -21.3736 -59.9502 -21.3736 -1963.97 GPRESSURE: 2589 -3533.57 -67.8879 -59.9609 -70.5765 -3579.11 -22.4137 -61.952 -21.0175 -1958.1 ENERGY: 2589 2601.9442 3633.1333 5654.4007 6.6499 -91877.6997 2919.2561 0.0000 0.0000 0.0000 -77062.3154 0.0000 -77062.3154 -77062.3154 0.0000 -3030.2138 -3023.5938 369451.9076 -3030.2138 -3023.5938 PRESSURE: 2590 -3544.19 -72.7743 -63.9576 -72.7743 -3596.81 -22.4866 -63.9576 -22.4866 -1967.69 GPRESSURE: 2590 -3533.49 -69.0552 -63.0278 -71.2152 -3577.36 -25.823 -64.3436 -23.0177 -1955.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590 2604.9996 3634.1211 5654.3065 6.6435 -91883.3675 2920.2076 0.0000 0.0000 0.0000 -77063.0891 0.0000 -77063.0891 -77063.0891 0.0000 -3036.2308 -3022.2122 369451.9076 -3036.2308 -3022.2122 PRESSURE: 2591 -3559.15 -74.4748 -72.1399 -74.4748 -3615.58 -24.3627 -72.1399 -24.3627 -1977.64 GPRESSURE: 2591 -3533.02 -71.4257 -69.2259 -72.5209 -3573.86 -32.4912 -69.2136 -26.8934 -1951.33 ENERGY: 2591 2614.0265 3637.2420 5654.1538 6.6497 -91894.6058 2922.3565 0.0000 0.0000 0.0000 -77060.1773 0.0000 -77060.1773 -77060.1773 0.0000 -3050.7921 -3019.4052 369451.9076 -3050.7921 -3019.4052 LINE MINIMIZER BRACKET: DX 0.000673656 0.00134731 DU -0.773705 2.91179 DUDX -2138.49 -21.2673 4234.23 PRESSURE: 2592 -3545.56 -72.9468 -64.7635 -72.9468 -3598.54 -22.6891 -64.7635 -22.6891 -1968.54 GPRESSURE: 2592 -3533.47 -69.2903 -63.6408 -71.3435 -3577.02 -26.4922 -64.823 -23.4066 -1955.34 ENERGY: 2592 2605.7273 3634.3645 5654.2891 6.6430 -91884.5077 2920.4075 0.0000 0.0000 0.0000 -77063.0763 0.0000 -77063.0763 -77063.0763 0.0000 -3037.5464 -3021.9457 369451.9076 -3037.5464 -3021.9457 LINE MINIMIZER BRACKET: DX 0.000673656 0.000134731 DU -0.773705 0.0128558 DUDX -2138.49 -21.2673 403.066 PRESSURE: 2593 -3544.32 -72.7982 -64.0315 -72.7982 -3596.99 -22.5037 -64.0315 -22.5037 -1967.78 GPRESSURE: 2593 -3533.48 -69.0851 -63.0823 -71.2346 -3577.33 -25.8864 -64.3847 -23.0535 -1955.75 ENERGY: 2593 2605.0707 3634.1447 5654.3048 6.6435 -91883.4841 2920.2275 0.0000 0.0000 0.0000 -77063.0930 0.0000 -77063.0930 -77063.0930 0.0000 -3036.3635 -3022.1884 369451.9076 -3036.3635 -3022.1884 LINE MINIMIZER BRACKET: DX 1.34731e-05 0.000121258 DU -0.00387315 0.0167289 DUDX -21.2673 21.1305 403.066 PRESSURE: 2594 -3544.31 -72.7968 -64.0242 -72.7968 -3596.97 -22.501 -64.0242 -22.501 -1967.77 GPRESSURE: 2594 -3533.48 -69.0831 -63.0771 -71.2336 -3577.33 -25.8789 -64.3806 -23.0489 -1955.76 ENERGY: 2594 2605.0635 3634.1424 5654.3049 6.6435 -91883.4728 2920.2255 0.0000 0.0000 0.0000 -77063.0930 0.0000 -77063.0930 -77063.0930 0.0000 -3036.3506 -3022.1912 369451.9076 -3036.3506 -3022.1912 LINE MINIMIZER BRACKET: DX 1.21258e-05 1.34731e-06 DU -0.00389617 2.30124e-05 DUDX -21.2673 16.8873 21.1305 PRESSURE: 2595 -3544.3 -72.7935 -64.0161 -72.7935 -3596.95 -22.4988 -64.0161 -22.4988 -1967.77 GPRESSURE: 2595 -3533.49 -69.0794 -63.0706 -71.2308 -3577.34 -25.8727 -64.3754 -23.0453 -1955.76 ENERGY: 2595 2605.0571 3634.1402 5654.3051 6.6435 -91883.4637 2920.2237 0.0000 0.0000 0.0000 -77063.0940 0.0000 -77063.0940 -77063.0940 0.0000 -3036.3400 -3022.1948 369451.9076 -3036.3400 -3022.1948 LINE MINIMIZER BRACKET: DX 1.09132e-05 1.21258e-06 DU -0.00487886 0.000982694 DUDX -21.2673 13.079 16.8873 PRESSURE: 2596 -3544.29 -72.7923 -64.0094 -72.7923 -3596.94 -22.4973 -64.0094 -22.4973 -1967.76 GPRESSURE: 2596 -3533.49 -69.0776 -63.0654 -71.23 -3577.34 -25.8674 -64.3713 -23.0423 -1955.76 ENERGY: 2596 2605.0514 3634.1383 5654.3052 6.6435 -91883.4544 2920.2221 0.0000 0.0000 0.0000 -77063.0939 0.0000 -77063.0939 -77063.0939 0.0000 -3036.3294 -3022.1969 369451.9076 -3036.3294 -3022.1969 LINE MINIMIZER BRACKET: DX 1.09132e-06 1.21258e-06 DU -9.90554e-05 0.000982694 DUDX 9.64361 13.079 16.8873 PRESSURE: 2597 -3544.3 -72.7935 -64.0161 -72.7935 -3596.95 -22.4988 -64.0161 -22.4988 -1967.77 GPRESSURE: 2597 -3533.49 -69.0794 -63.0706 -71.2308 -3577.34 -25.8727 -64.3754 -23.0453 -1955.76 ENERGY: 2597 2605.0571 3634.1402 5654.3051 6.6435 -91883.4637 2920.2237 0.0000 0.0000 0.0000 -77063.0940 0.0000 -77063.0940 -77063.0940 0.0000 -3036.3400 -3022.1948 369451.9076 -3036.3400 -3022.1948 LINE MINIMIZER REDUCING GRADIENT FROM 3764.56 TO 3.76456 PRESSURE: 2598 -3532.88 -71.1945 -61.5869 -71.1945 -3582.5 -24.2899 -61.5869 -24.2899 -1957.4 GPRESSURE: 2598 -3528.64 -68.9277 -61.9344 -70.8699 -3574.09 -26.0761 -61.9004 -23.7517 -1951.37 ENERGY: 2598 2601.9851 3633.1296 5654.2214 6.6371 -91881.7254 2920.8188 0.0000 0.0000 0.0000 -77064.9334 0.0000 -77064.9334 -77064.9334 0.0000 -3024.2591 -3018.0310 369451.9076 -3024.2591 -3018.0310 PRESSURE: 2599 -3522.36 -69.5557 -59.2436 -69.5557 -3569.03 -26.0295 -59.2436 -26.0295 -1947.83 GPRESSURE: 2599 -3523.93 -68.7569 -60.8375 -70.4902 -3571.04 -26.2821 -59.4759 -24.4678 -1947.08 ENERGY: 2599 2599.9076 3632.4767 5654.1476 6.6357 -91880.0863 2921.4837 0.0000 0.0000 0.0000 -77065.4351 0.0000 -77065.4351 -77065.4351 0.0000 -3013.0740 -3014.0172 369451.9076 -3013.0740 -3014.0172 PRESSURE: 2600 -3503.83 -66.1754 -54.5885 -66.1754 -3544.6 -29.4978 -54.5885 -29.4978 -1931.11 GPRESSURE: 2600 -3514.72 -68.3582 -58.5489 -69.6781 -3565.07 -26.8476 -54.5259 -26.0762 -1938.87 TIMING: 2600 CPU: 360.944, 0.139636/step Wall: 360.944, 0.139636/step, 0.0543027 hours remaining, 2583.710938 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: 2600 2598.7408 3632.2433 5654.0293 6.6477 -91876.9107 2923.0320 0.0000 0.0000 0.0000 -77062.2176 0.0000 -77062.2176 -77062.2176 0.0000 -2993.1803 -3006.2198 369451.9076 -2993.1803 -3006.2198 LINE MINIMIZER BRACKET: DX 0.000699876 0.00139975 DU -0.501696 3.21743 DUDX -1746.61 275.291 4334.68 PRESSURE: 2601 -3523.77 -69.7872 -59.5807 -69.7872 -3570.83 -25.7648 -59.5807 -25.7648 -1949.11 GPRESSURE: 2601 -3524.58 -68.784 -61.003 -70.5479 -3571.44 -26.2263 -59.8257 -24.3394 -1947.66 ENERGY: 2601 2600.1363 3632.5459 5654.1573 6.6356 -91880.3056 2921.3872 0.0000 0.0000 0.0000 -77065.4434 0.0000 -77065.4434 -77065.4434 0.0000 -3014.5701 -3014.5626 369451.9076 -3014.5701 -3014.5626 LINE MINIMIZER BRACKET: DX 0.000602777 9.70992e-05 DU -0.509998 0.00830224 DUDX -1746.61 -5.45917 275.291 PRESSURE: 2602 -3523.62 -69.7636 -59.5487 -69.7636 -3570.65 -25.7899 -59.5487 -25.7899 -1948.98 GPRESSURE: 2602 -3524.51 -68.7804 -60.9882 -70.5415 -3571.4 -26.2305 -59.7924 -24.3509 -1947.6 ENERGY: 2602 2600.1126 3632.5387 5654.1563 6.6356 -91880.2818 2921.3968 0.0000 0.0000 0.0000 -77065.4419 0.0000 -77065.4419 -77065.4419 0.0000 -3014.4178 -3014.5061 369451.9076 -3014.4178 -3014.5061 LINE MINIMIZER BRACKET: DX 0.000602777 9.70992e-06 DU -0.509998 0.00143041 DUDX -1746.61 -5.45917 22.5885 PRESSURE: 2603 -3523.76 -69.7841 -59.5774 -69.7841 -3570.81 -25.7673 -59.5774 -25.7673 -1949.09 GPRESSURE: 2603 -3524.58 -68.7828 -61.0012 -70.5465 -3571.44 -26.2268 -59.8223 -24.3405 -1947.66 ENERGY: 2603 2600.1340 3632.5452 5654.1572 6.6356 -91880.3040 2921.3881 0.0000 0.0000 0.0000 -77065.4440 0.0000 -77065.4440 -77065.4440 0.0000 -3014.5556 -3014.5577 369451.9076 -3014.5556 -3014.5577 LINE MINIMIZER BRACKET: DX 9.70992e-07 8.73893e-06 DU -0.000631049 0.00206146 DUDX -5.45917 -2.65161 22.5885 LINE MINIMIZER REDUCING GRADIENT FROM 4406.14 TO 4.40614 PRESSURE: 2604 -3514.82 -68.8914 -60.9913 -68.8914 -3560.69 -24.8393 -60.9913 -24.8393 -1937.81 GPRESSURE: 2604 -3522.25 -69.1685 -63.2979 -71.1978 -3570.14 -24.9781 -61.4528 -23.8523 -1942.65 ENERGY: 2604 2598.0001 3631.7764 5654.0752 6.6327 -91879.9366 2922.1660 0.0000 0.0000 0.0000 -77067.2862 0.0000 -77067.2862 -77067.2862 0.0000 -3004.4399 -3011.6774 369451.9076 -3004.4399 -3011.6774 PRESSURE: 2605 -3506.96 -67.9884 -62.4571 -67.9884 -3551.67 -23.8158 -62.4571 -23.8158 -1927.49 GPRESSURE: 2605 -3520.15 -69.5752 -65.6042 -71.863 -3569.05 -23.6972 -63.0933 -23.3306 -1937.84 ENERGY: 2605 2597.2611 3631.4134 5654.0025 6.6324 -91879.6796 2923.0277 0.0000 0.0000 0.0000 -77067.3425 0.0000 -77067.3425 -77067.3425 0.0000 -2995.3753 -3009.0123 369451.9076 -2995.3753 -3009.0123 PRESSURE: 2606 -3494.31 -66.1267 -65.2464 -66.1267 -3536.56 -21.5322 -65.2464 -21.5322 -1909.4 GPRESSURE: 2606 -3516.45 -70.4179 -69.9358 -73.2016 -3567.14 -21.0814 -66.1118 -22.2717 -1928.47 ENERGY: 2606 2599.9729 3631.9046 5653.8848 6.6397 -91879.2118 2925.0138 0.0000 0.0000 0.0000 -77061.7959 0.0000 -77061.7959 -77061.7959 0.0000 -2980.0911 -3004.0176 369451.9076 -2980.0911 -3004.0176 LINE MINIMIZER BRACKET: DX 0.000638251 0.0012765 DU -0.0563095 5.54652 DUDX -1483.04 1444.73 7321.85 PRESSURE: 2607 -3510.54 -68.4184 -61.7727 -68.4184 -3555.81 -24.2918 -61.7727 -24.2918 -1932.2 GPRESSURE: 2607 -3521.12 -69.3803 -64.5309 -71.5491 -3569.56 -24.2861 -62.331 -23.5621 -1940.05 ENERGY: 2607 2597.4355 3631.5339 5654.0356 6.6322 -91879.7874 2922.6111 0.0000 0.0000 0.0000 -77067.5391 0.0000 -77067.5391 -77067.5391 0.0000 -2999.5165 -3010.2429 369451.9076 -2999.5165 -3010.2429 LINE MINIMIZER BRACKET: DX 0.000337492 0.000300759 DU -0.252932 0.196623 DUDX -1483.04 64.2894 1444.73 PRESSURE: 2608 -3510.94 -68.4653 -61.6952 -68.4653 -3556.28 -24.3416 -61.6952 -24.3416 -1932.75 GPRESSURE: 2608 -3521.22 -69.358 -64.4096 -71.5132 -3569.61 -24.349 -62.2447 -23.5856 -1940.3 ENERGY: 2608 2597.4744 3631.5530 5654.0395 6.6322 -91879.7968 2922.5655 0.0000 0.0000 0.0000 -77067.5322 0.0000 -77067.5322 -77067.5322 0.0000 -2999.9913 -3010.3793 369451.9076 -2999.9913 -3010.3793 LINE MINIMIZER BRACKET: DX 3.37492e-05 0.000300759 DU -0.00692217 0.196623 DUDX -90.4113 64.2894 1444.73 PRESSURE: 2609 -3510.59 -68.4256 -61.7635 -68.4256 -3555.87 -24.2979 -61.7635 -24.2979 -1932.27 GPRESSURE: 2609 -3521.13 -69.3792 -64.5165 -71.5464 -3569.57 -24.2937 -62.3207 -23.5648 -1940.08 ENERGY: 2609 2597.4399 3631.5361 5654.0361 6.6322 -91879.7889 2922.6056 0.0000 0.0000 0.0000 -77067.5389 0.0000 -77067.5389 -77067.5389 0.0000 -2999.5735 -3010.2595 369451.9076 -2999.5735 -3010.2595 LINE MINIMIZER BRACKET: DX 4.02701e-06 0.000300759 DU -0.000135901 0.196623 DUDX 45.7987 64.2894 1444.73 PRESSURE: 2610 -3510.54 -68.4184 -61.7727 -68.4184 -3555.81 -24.2918 -61.7727 -24.2918 -1932.2 GPRESSURE: 2610 -3521.12 -69.3803 -64.5309 -71.5491 -3569.56 -24.2861 -62.331 -23.5621 -1940.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610 2597.4355 3631.5339 5654.0356 6.6322 -91879.7874 2922.6111 0.0000 0.0000 0.0000 -77067.5391 0.0000 -77067.5391 -77067.5391 0.0000 -2999.5165 -3010.2429 369451.9076 -2999.5165 -3010.2429 LINE MINIMIZER REDUCING GRADIENT FROM 4543.15 TO 4.54315 PRESSURE: 2611 -3514.71 -68.0987 -62.8858 -68.0987 -3562.63 -22.7346 -62.8858 -22.7346 -1934.63 GPRESSURE: 2611 -3521.44 -69.2556 -63.7957 -70.8239 -3570.11 -24.2708 -61.5782 -24.4426 -1939.7 ENERGY: 2611 2599.2570 3631.5353 5653.9273 6.6269 -91884.7147 2923.6664 0.0000 0.0000 0.0000 -77069.7019 0.0000 -77069.7019 -77069.7019 0.0000 -3003.9901 -3010.4176 369451.9076 -3003.9901 -3010.4176 PRESSURE: 2612 -3519.86 -67.746 -64.0625 -67.746 -3570.48 -21.1478 -64.0625 -21.1478 -1937.96 GPRESSURE: 2612 -3521.84 -69.1128 -63.0998 -70.0747 -3570.73 -24.2877 -60.8695 -25.3706 -1939.44 ENERGY: 2612 2602.0496 3631.9006 5653.8288 6.6243 -91889.6988 2924.8071 0.0000 0.0000 0.0000 -77070.4884 0.0000 -77070.4884 -77070.4884 0.0000 -3009.4314 -3010.6714 369451.9076 -3009.4314 -3010.6714 PRESSURE: 2613 -3532.83 -67.117 -66.3349 -67.117 -3588.96 -17.7167 -66.3349 -17.7167 -1947.14 GPRESSURE: 2613 -3522.63 -68.9678 -61.5465 -68.7188 -3571.91 -24.274 -59.293 -27.2047 -1939 ENERGY: 2613 2610.5532 3633.7229 5653.6617 6.6271 -91899.6176 2927.3590 0.0000 0.0000 0.0000 -77067.6936 0.0000 -77067.6936 -77067.6936 0.0000 -3022.9747 -3011.1769 369451.9076 -3022.9747 -3011.1769 LINE MINIMIZER BRACKET: DX 0.000619282 0.00123856 DU -0.786419 2.79479 DUDX -2288.78 -29.0031 4515.34 PRESSURE: 2614 -3520.96 -67.6986 -64.2809 -67.6986 -3572.12 -20.8165 -64.2809 -20.8165 -1938.71 GPRESSURE: 2614 -3521.89 -69.1109 -62.941 -69.9537 -3570.81 -24.2851 -60.7071 -25.5517 -1939.37 ENERGY: 2614 2602.7247 3632.0174 5653.8103 6.6241 -91890.6631 2925.0458 0.0000 0.0000 0.0000 -77070.4408 0.0000 -77070.4408 -77070.4408 0.0000 -3010.5944 -3010.6896 369451.9076 -3010.5944 -3010.6896 LINE MINIMIZER BRACKET: DX 0.000619282 0.000123856 DU -0.786419 0.0475504 DUDX -2288.78 -29.0031 423.816 PRESSURE: 2615 -3519.94 -67.7409 -64.0809 -67.7409 -3570.63 -21.1186 -64.0809 -21.1186 -1938.02 GPRESSURE: 2615 -3521.82 -69.1124 -63.0805 -70.0624 -3570.72 -24.2909 -60.8503 -25.3929 -1939.43 ENERGY: 2615 2602.1153 3631.9117 5653.8269 6.6243 -91889.7792 2924.8308 0.0000 0.0000 0.0000 -77070.4701 0.0000 -77070.4701 -77070.4701 0.0000 -3009.5293 -3010.6562 369451.9076 -3009.5293 -3010.6562 LINE MINIMIZER BRACKET: DX 0.000619282 1.23856e-05 DU -0.786419 0.0182051 DUDX -2288.78 -29.0031 16.3142 PRESSURE: 2616 -3519.86 -67.7454 -64.0648 -67.7454 -3570.5 -21.1445 -64.0648 -21.1445 -1937.96 GPRESSURE: 2616 -3521.84 -69.1127 -63.0983 -70.0734 -3570.73 -24.2877 -60.868 -25.3724 -1939.44 ENERGY: 2616 2602.0561 3631.9017 5653.8286 6.6243 -91889.7069 2924.8095 0.0000 0.0000 0.0000 -77070.4866 0.0000 -77070.4866 -77070.4866 0.0000 -3009.4412 -3010.6700 369451.9076 -3009.4412 -3010.6700 LINE MINIMIZER BRACKET: DX 0.000619282 1.23856e-06 DU -0.786419 0.00176058 DUDX -2288.78 -29.0031 -24.4756 PRESSURE: 2617 -3519.86 -67.746 -64.0625 -67.746 -3570.48 -21.1478 -64.0625 -21.1478 -1937.96 GPRESSURE: 2617 -3521.84 -69.1128 -63.0998 -70.0747 -3570.73 -24.2877 -60.8696 -25.3706 -1939.44 ENERGY: 2617 2602.0496 3631.9006 5653.8288 6.6243 -91889.6988 2924.8071 0.0000 0.0000 0.0000 -77070.4884 0.0000 -77070.4884 -77070.4884 0.0000 -3009.4314 -3010.6714 369451.9076 -3009.4314 -3010.6714 LINE MINIMIZER REDUCING GRADIENT FROM 3946.17 TO 3.94617 PRESSURE: 2618 -3527.66 -68.6027 -65.4271 -68.6027 -3576.17 -24.3986 -65.4271 -24.3986 -1941.83 GPRESSURE: 2618 -3522.98 -69.0189 -62.274 -69.7257 -3570.36 -25.7111 -59.3294 -27.9911 -1938.67 ENERGY: 2618 2603.3372 3632.0821 5653.7555 6.6253 -91894.0628 2925.8278 0.0000 0.0000 0.0000 -77072.4350 0.0000 -77072.4350 -77072.4350 0.0000 -3015.2197 -3010.6700 369451.9076 -3015.2197 -3010.6700 PRESSURE: 2619 -3536.26 -69.3757 -66.9289 -69.3757 -3582.74 -27.5719 -66.9289 -27.5719 -1946.51 GPRESSURE: 2619 -3524.16 -68.8506 -61.5651 -69.3038 -3570.07 -27.1138 -57.9064 -30.5942 -1938.01 ENERGY: 2619 2605.6001 3632.5583 5653.6895 6.6307 -91898.4708 2926.9226 0.0000 0.0000 0.0000 -77073.0696 0.0000 -77073.0696 -77073.0696 0.0000 -3021.8334 -3010.7482 369451.9076 -3021.8334 -3010.7482 PRESSURE: 2620 -3556.05 -70.8764 -69.8578 -70.8764 -3598.35 -33.8169 -69.8578 -33.8169 -1958.13 GPRESSURE: 2620 -3526.8 -68.5022 -59.9972 -68.4388 -3569.59 -29.9932 -54.9204 -35.8959 -1936.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620 2613.0547 3634.3962 5653.5799 6.6546 -91907.4075 2929.3482 0.0000 0.0000 0.0000 -77070.3740 0.0000 -77070.3740 -77070.3740 0.0000 -3037.5125 -3011.1036 369451.9076 -3037.5125 -3011.1036 LINE MINIMIZER BRACKET: DX 0.00066323 0.00132646 DU -0.634616 2.69561 DUDX -1954.14 42.2813 4055.84 PRESSURE: 2621 -3535.33 -69.2882 -66.7647 -69.2882 -3582.04 -27.2588 -66.7647 -27.2588 -1946 GPRESSURE: 2621 -3524.01 -68.8566 -61.6234 -69.3352 -3570.09 -26.9752 -58.0354 -30.3353 -1938.07 ENERGY: 2621 2605.3300 3632.4974 5653.6958 6.6300 -91898.0178 2926.8097 0.0000 0.0000 0.0000 -77073.0551 0.0000 -77073.0551 -77073.0551 0.0000 -3021.1243 -3010.7261 369451.9076 -3021.1243 -3010.7261 LINE MINIMIZER BRACKET: DX 6.6323e-05 0.00132646 DU -0.0145066 2.69561 DUDX -157.621 42.2813 4055.84 PRESSURE: 2622 -3536.17 -69.3653 -66.9156 -69.3653 -3582.66 -27.5345 -66.9156 -27.5345 -1946.45 GPRESSURE: 2622 -3524.15 -68.8496 -61.5741 -69.3055 -3570.07 -27.094 -57.9223 -30.5622 -1938.02 ENERGY: 2622 2605.5727 3632.5520 5653.6902 6.6306 -91898.4229 2926.9113 0.0000 0.0000 0.0000 -77073.0661 0.0000 -77073.0661 -77073.0661 0.0000 -3021.7594 -3010.7434 369451.9076 -3021.7594 -3010.7434 LINE MINIMIZER BRACKET: DX 6.6323e-06 0.00132646 DU -0.0034427 2.69561 DUDX 22.2972 42.2813 4055.84 PRESSURE: 2623 -3536.26 -69.3757 -66.9289 -69.3757 -3582.74 -27.5719 -66.9289 -27.5719 -1946.51 GPRESSURE: 2623 -3524.16 -68.8506 -61.5651 -69.3038 -3570.07 -27.1138 -57.9064 -30.5942 -1938.01 ENERGY: 2623 2605.6001 3632.5583 5653.6895 6.6307 -91898.4708 2926.9226 0.0000 0.0000 0.0000 -77073.0696 0.0000 -77073.0696 -77073.0696 0.0000 -3021.8334 -3010.7482 369451.9076 -3021.8334 -3010.7482 LINE MINIMIZER REDUCING GRADIENT FROM 4593.06 TO 4.59306 PRESSURE: 2624 -3531.13 -71.5596 -65.6568 -71.5596 -3573.73 -23.0326 -65.6568 -23.0326 -1940.49 GPRESSURE: 2624 -3522.44 -71.264 -61.014 -72.5249 -3565.88 -21.0752 -57.8308 -24.6459 -1935.11 ENERGY: 2624 2603.5666 3631.7511 5653.5998 6.6373 -91898.3060 2927.7142 0.0000 0.0000 0.0000 -77075.0370 0.0000 -77075.0370 -77075.0370 0.0000 -3015.1150 -3007.8110 369451.9076 -3015.1150 -3007.8110 PRESSURE: 2625 -3527.1 -73.743 -64.3158 -73.743 -3565.66 -18.367 -64.3158 -18.367 -1935.19 GPRESSURE: 2625 -3520.95 -73.6961 -60.3723 -75.7623 -3561.72 -14.9826 -57.6741 -18.6491 -1932.15 ENERGY: 2625 2602.7310 3631.2858 5653.5184 6.6488 -91898.1537 2928.5962 0.0000 0.0000 0.0000 -77075.3735 0.0000 -77075.3735 -77075.3735 0.0000 -3009.3172 -3004.9418 369451.9076 -3009.3172 -3004.9418 PRESSURE: 2626 -3521.82 -78.1298 -61.525 -78.1298 -3552.51 -9.04037 -61.525 -9.04037 -1927.39 GPRESSURE: 2626 -3518.13 -78.6401 -58.915 -82.2993 -3553.72 -3.02086 -57.1896 -6.91106 -1926.63 ENERGY: 2626 2604.6602 3631.3814 5653.3803 6.6863 -91897.9909 2930.6524 0.0000 0.0000 0.0000 -77071.2302 0.0000 -77071.2302 -77071.2302 0.0000 -3000.5720 -2999.4947 369451.9076 -3000.5720 -2999.4947 LINE MINIMIZER BRACKET: DX 0.000600731 0.00120146 DU -0.336504 4.1433 DUDX -1928.35 745.153 6126.62 PRESSURE: 2627 -3528.11 -73.1204 -64.6891 -73.1204 -3567.86 -19.7133 -64.6891 -19.7133 -1936.61 GPRESSURE: 2627 -3521.32 -73.0003 -60.5477 -74.8374 -3562.91 -16.7294 -57.71 -20.3677 -1932.97 ENERGY: 2627 2602.8473 3631.3837 5653.5408 6.6450 -91898.1772 2928.3350 0.0000 0.0000 0.0000 -77075.4254 0.0000 -77075.4254 -77075.4254 0.0000 -3010.8589 -3005.7344 369451.9076 -3010.8589 -3005.7344 LINE MINIMIZER BRACKET: DX 0.000429264 0.000171468 DU -0.388433 0.0519289 DUDX -1928.35 -19.0069 745.153 PRESSURE: 2628 -3528.02 -73.1821 -64.6524 -73.1821 -3567.64 -19.5771 -64.6524 -19.5771 -1936.47 GPRESSURE: 2628 -3521.31 -73.0691 -60.5311 -74.9299 -3562.79 -16.553 -57.7072 -20.1941 -1932.9 ENERGY: 2628 2602.8312 3631.3727 5653.5385 6.6454 -91898.1824 2928.3607 0.0000 0.0000 0.0000 -77075.4339 0.0000 -77075.4339 -77075.4339 0.0000 -3010.7094 -3005.6627 369451.9076 -3010.7094 -3005.6627 LINE MINIMIZER BRACKET: DX 1.71468e-05 0.000154321 DU -0.00847806 0.0604069 DUDX -19.0069 57.3084 745.153 PRESSURE: 2629 -3528.04 -73.1762 -64.6568 -73.1762 -3567.66 -19.5911 -64.6568 -19.5911 -1936.48 GPRESSURE: 2629 -3521.31 -73.0625 -60.5335 -74.9208 -3562.8 -16.5711 -57.7082 -20.2119 -1932.9 ENERGY: 2629 2602.8328 3631.3738 5653.5387 6.6453 -91898.1840 2928.3582 0.0000 0.0000 0.0000 -77075.4352 0.0000 -77075.4352 -77075.4352 0.0000 -3010.7265 -3005.6721 369451.9076 -3010.7265 -3005.6721 LINE MINIMIZER BRACKET: DX 1.54321e-05 1.71468e-06 DU -0.009742 0.00126395 DUDX -19.0069 49.6669 57.3084 PRESSURE: 2630 -3528.04 -73.1687 -64.6603 -73.1687 -3567.68 -19.6022 -64.6603 -19.6022 -1936.49 GPRESSURE: 2630 -3521.31 -73.0544 -60.5355 -74.9105 -3562.81 -16.5859 -57.7085 -20.2265 -1932.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630 2602.8342 3631.3748 5653.5389 6.6453 -91898.1822 2928.3558 0.0000 0.0000 0.0000 -77075.4332 0.0000 -77075.4332 -77075.4332 0.0000 -3010.7385 -3005.6772 369451.9076 -3010.7385 -3005.6772 LINE MINIMIZER BRACKET: DX 1.54321e-06 1.71468e-06 DU -0.00197289 0.00126395 DUDX 42.7817 49.6669 57.3084 PRESSURE: 2631 -3528.04 -73.1762 -64.6568 -73.1762 -3567.66 -19.5911 -64.6568 -19.5911 -1936.48 GPRESSURE: 2631 -3521.31 -73.0625 -60.5335 -74.9208 -3562.8 -16.5711 -57.7082 -20.2119 -1932.9 ENERGY: 2631 2602.8328 3631.3738 5653.5387 6.6453 -91898.1840 2928.3582 0.0000 0.0000 0.0000 -77075.4352 0.0000 -77075.4352 -77075.4352 0.0000 -3010.7265 -3005.6721 369451.9076 -3010.7265 -3005.6721 LINE MINIMIZER REDUCING GRADIENT FROM 4997.32 TO 4.99732 PRESSURE: 2632 -3520.68 -67.6809 -63.7183 -67.6809 -3563.42 -23.3841 -63.7183 -23.3841 -1933.95 GPRESSURE: 2632 -3521.16 -68.2304 -61.8784 -70.5205 -3564.37 -21.4499 -60.0572 -24.3583 -1934.72 ENERGY: 2632 2600.4196 3630.6357 5653.4555 6.6580 -91897.6063 2929.0263 0.0000 0.0000 0.0000 -77077.4112 0.0000 -77077.4112 -77077.4112 0.0000 -3006.0194 -3006.7525 369451.9076 -3006.0194 -3006.7525 PRESSURE: 2633 -3514.4 -62.2082 -62.6673 -62.2082 -3560.24 -27.194 -62.6673 -27.194 -1932.5 GPRESSURE: 2633 -3521.12 -63.4483 -63.0945 -66.1627 -3566.02 -26.4178 -62.2808 -28.5981 -1936.77 ENERGY: 2633 2599.2852 3630.2820 5653.3817 6.6738 -91897.1125 2929.7985 0.0000 0.0000 0.0000 -77077.6913 0.0000 -77077.6913 -77077.6913 0.0000 -3002.3823 -3007.9672 369451.9076 -3002.3823 -3007.9672 PRESSURE: 2634 -3505.03 -51.2649 -60.5574 -51.2649 -3556.96 -34.5879 -60.5574 -34.5879 -1932.44 GPRESSURE: 2634 -3521.32 -53.9626 -65.4796 -57.5029 -3569.4 -36.3295 -66.6781 -37.0855 -1941.11 ENERGY: 2634 2600.8575 3630.7278 5653.2623 6.7150 -91896.2350 2931.6833 0.0000 0.0000 0.0000 -77072.9890 0.0000 -77072.9890 -77072.9890 0.0000 -2998.1439 -3010.6100 369451.9076 -2998.1439 -3010.6100 LINE MINIMIZER BRACKET: DX 0.000572668 0.00114534 DU -0.28013 4.70232 DUDX -1970.75 1066.62 7186.83 PRESSURE: 2635 -3516.43 -64.0929 -63.0299 -64.0929 -3561.21 -25.8942 -63.0299 -25.8942 -1932.92 GPRESSURE: 2635 -3521.11 -65.0965 -62.6834 -67.662 -3565.44 -24.7122 -61.5235 -27.1435 -1936.08 ENERGY: 2635 2599.5300 3630.3599 5653.4059 6.6680 -91897.2803 2929.5217 0.0000 0.0000 0.0000 -77077.7947 0.0000 -77077.7947 -77077.7947 0.0000 -3003.5173 -3007.5462 369451.9076 -3003.5173 -3007.5462 LINE MINIMIZER BRACKET: DX 0.000376362 0.000196306 DU -0.383529 0.103398 DUDX -1970.75 24.097 1066.62 PRESSURE: 2636 -3516.81 -64.4451 -63.1096 -64.4451 -3561.41 -25.6574 -63.1096 -25.6574 -1933 GPRESSURE: 2636 -3521.1 -65.4027 -62.614 -67.9417 -3565.33 -24.3984 -61.3875 -26.8775 -1935.94 ENERGY: 2636 2599.5941 3630.3800 5653.4107 6.6669 -91897.3050 2929.4701 0.0000 0.0000 0.0000 -77077.7832 0.0000 -77077.7832 -77077.7832 0.0000 -3003.7402 -3007.4572 369451.9076 -3003.7402 -3007.4572 LINE MINIMIZER BRACKET: DX 3.76362e-05 0.000196306 DU -0.011554 0.103398 DUDX -175.672 24.097 1066.62 PRESSURE: 2637 -3516.47 -64.1272 -63.0366 -64.1272 -3561.23 -25.8728 -63.0366 -25.8728 -1932.92 GPRESSURE: 2637 -3521.11 -65.1264 -62.6751 -67.6891 -3565.44 -24.6834 -61.5084 -27.119 -1936.07 ENERGY: 2637 2599.5361 3630.3619 5653.4064 6.6679 -91897.2848 2929.5165 0.0000 0.0000 0.0000 -77077.7960 0.0000 -77077.7960 -77077.7960 0.0000 -3003.5416 -3007.5392 369451.9076 -3003.5416 -3007.5392 LINE MINIMIZER BRACKET: DX 3.38726e-05 3.76362e-06 DU -0.0127934 0.00123944 DUDX -175.672 4.1526 24.097 LINE MINIMIZER REDUCING GRADIENT FROM 3911.21 TO 3.91121 PRESSURE: 2638 -3518.82 -66.9064 -63.3096 -66.9064 -3565.09 -26.1809 -63.3096 -26.1809 -1933.49 GPRESSURE: 2638 -3520.39 -67.1856 -62.996 -68.9911 -3563.95 -25.6803 -62.0864 -28.3348 -1932.95 ENERGY: 2638 2600.8667 3630.9034 5653.3569 6.6664 -91901.6707 2930.2379 0.0000 0.0000 0.0000 -77079.6394 0.0000 -77079.6394 -77079.6394 0.0000 -3005.7982 -3005.7665 369451.9076 -3005.7982 -3005.7665 PRESSURE: 2639 -3522.01 -69.6978 -63.6132 -69.6978 -3569.85 -26.3852 -63.6132 -26.3852 -1934.82 GPRESSURE: 2639 -3519.75 -69.2754 -63.3324 -70.3074 -3562.61 -26.6213 -62.6865 -29.5048 -1929.94 ENERGY: 2639 2603.1487 3631.7555 5653.3143 6.6674 -91906.1330 2931.0426 0.0000 0.0000 0.0000 -77080.2045 0.0000 -77080.2045 -77080.2045 0.0000 -3008.8921 -3004.1007 369451.9076 -3008.8921 -3004.1007 PRESSURE: 2640 -3530.75 -75.3138 -63.9521 -75.3138 -3581.76 -26.7821 -63.9521 -26.7821 -1939.57 GPRESSURE: 2640 -3518.59 -73.5357 -63.7156 -72.9978 -3559.99 -28.6361 -63.5837 -32.0119 -1923.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640 2610.5687 3634.3909 5653.2503 6.6768 -91915.0820 2932.9221 0.0000 0.0000 0.0000 -77077.2731 0.0000 -77077.2731 -77077.2731 0.0000 -3017.3595 -3000.8593 369451.9076 -3017.3595 -3000.8593 LINE MINIMIZER BRACKET: DX 0.000643563 0.00128713 DU -0.565156 2.93143 DUDX -1858.78 200.208 4344.09 PRESSURE: 2641 -3521.63 -69.4069 -63.5773 -69.4069 -3569.32 -26.3583 -63.5773 -26.3583 -1934.65 GPRESSURE: 2641 -3519.79 -69.0541 -63.2943 -70.1634 -3562.72 -26.519 -62.6207 -29.3787 -1930.24 ENERGY: 2641 2602.8776 3631.6563 5653.3183 6.6672 -91905.6717 2930.9582 0.0000 0.0000 0.0000 -77080.1940 0.0000 -77080.1940 -77080.1940 0.0000 -3008.5330 -3004.2504 369451.9076 -3008.5330 -3004.2504 LINE MINIMIZER BRACKET: DX 6.43563e-05 0.00128713 DU -0.0104927 2.93143 DUDX -6.04792 200.208 4344.09 PRESSURE: 2642 -3521.89 -69.6146 -63.594 -69.6146 -3569.71 -26.3825 -63.594 -26.3825 -1934.75 GPRESSURE: 2642 -3519.75 -69.2112 -63.3125 -70.2647 -3562.64 -26.597 -62.6592 -29.4747 -1930.01 ENERGY: 2642 2603.0730 3631.7279 5653.3154 6.6674 -91905.9978 2931.0192 0.0000 0.0000 0.0000 -77080.1949 0.0000 -77080.1949 -77080.1949 0.0000 -3008.7839 -3004.1333 369451.9076 -3008.7839 -3004.1333 LINE MINIMIZER BRACKET: DX 1.77353e-05 0.00128713 DU -0.00966254 2.93143 DUDX 143.374 200.208 4344.09 PRESSURE: 2643 -3522.01 -69.6978 -63.6132 -69.6978 -3569.85 -26.3852 -63.6132 -26.3852 -1934.82 GPRESSURE: 2643 -3519.75 -69.2754 -63.3324 -70.3074 -3562.61 -26.6213 -62.6865 -29.5048 -1929.94 ENERGY: 2643 2603.1487 3631.7555 5653.3143 6.6674 -91906.1330 2931.0426 0.0000 0.0000 0.0000 -77080.2045 0.0000 -77080.2045 -77080.2045 0.0000 -3008.8921 -3004.1007 369451.9076 -3008.8921 -3004.1007 LINE MINIMIZER REDUCING GRADIENT FROM 4119.13 TO 4.11913 PRESSURE: 2644 -3525.22 -68.9538 -64.2563 -68.9538 -3569.62 -25.3681 -64.2563 -25.3681 -1935.64 GPRESSURE: 2644 -3518.14 -68.1255 -64.0771 -68.7472 -3560 -24.6085 -63.8457 -27.8824 -1927.36 ENERGY: 2644 2604.0393 3632.5037 5653.2756 6.6621 -91910.4653 2931.9215 0.0000 0.0000 0.0000 -77082.0631 0.0000 -77082.0631 -77082.0631 0.0000 -3010.1605 -3001.8329 369451.9076 -3010.1605 -3001.8329 PRESSURE: 2645 -3529.4 -68.2674 -64.8989 -68.2674 -3570.28 -24.2848 -64.8989 -24.2848 -1937.16 GPRESSURE: 2645 -3516.68 -67.0413 -64.809 -67.2478 -3557.47 -22.5815 -64.9977 -26.2587 -1924.75 ENERGY: 2645 2605.7785 3633.5286 5653.2449 6.6614 -91914.8504 2932.8883 0.0000 0.0000 0.0000 -77082.7487 0.0000 -77082.7487 -77082.7487 0.0000 -3012.2801 -2999.6291 369451.9076 -3012.2801 -2999.6291 PRESSURE: 2646 -3540.35 -66.9287 -66.2157 -66.9287 -3574.02 -21.9599 -66.2157 -21.9599 -1942.63 GPRESSURE: 2646 -3513.9 -64.9345 -66.279 -64.3092 -3552.35 -18.5371 -67.315 -23.0343 -1919.77 ENERGY: 2646 2611.8085 3636.4086 5653.2077 6.6736 -91923.7299 2935.1099 0.0000 0.0000 0.0000 -77080.5217 0.0000 -77080.5217 -77080.5217 0.0000 -3019.0001 -2995.3404 369451.9076 -3019.0001 -2995.3404 LINE MINIMIZER BRACKET: DX 0.000601904 0.00120381 DU -0.685564 2.22695 DUDX -2141.32 -153.667 3859.84 PRESSURE: 2647 -3530.34 -68.1121 -65.0343 -68.1121 -3570.47 -24.0464 -65.0343 -24.0464 -1937.56 GPRESSURE: 2647 -3516.39 -66.8089 -64.9603 -66.9303 -3556.92 -22.1596 -65.2358 -25.9181 -1924.22 ENERGY: 2647 2606.2282 3633.7668 5653.2397 6.6618 -91915.7178 2933.0927 0.0000 0.0000 0.0000 -77082.7285 0.0000 -77082.7285 -77082.7285 0.0000 -3012.7890 -2999.1797 369451.9076 -3012.7890 -2999.1797 LINE MINIMIZER BRACKET: DX 0.000601904 0.000120381 DU -0.685564 0.0201787 DUDX -2141.32 -153.667 245.336 PRESSURE: 2648 -3529.63 -68.2271 -64.93 -68.2271 -3570.33 -24.2326 -64.93 -24.2326 -1937.27 GPRESSURE: 2648 -3516.61 -66.9832 -64.844 -67.1679 -3557.34 -22.4848 -65.0535 -26.1813 -1924.64 ENERGY: 2648 2605.8829 3633.5846 5653.2436 6.6615 -91915.0666 2932.9369 0.0000 0.0000 0.0000 -77082.7572 0.0000 -77082.7572 -77082.7572 0.0000 -3012.4082 -2999.5313 369451.9076 -3012.4082 -2999.5313 LINE MINIMIZER BRACKET: DX 2.87878e-05 9.15929e-05 DU -0.00848401 0.0286627 DUDX -153.667 -58.3676 245.336 PRESSURE: 2649 -3529.7 -68.2141 -64.9356 -68.2141 -3570.35 -24.2142 -64.9356 -24.2142 -1937.29 GPRESSURE: 2649 -3516.59 -66.9644 -64.8504 -67.1429 -3557.31 -22.4528 -65.0668 -26.1553 -1924.59 ENERGY: 2649 2605.9166 3633.6025 5653.2432 6.6615 -91915.1329 2932.9523 0.0000 0.0000 0.0000 -77082.7567 0.0000 -77082.7567 -77082.7567 0.0000 -3012.4466 -2999.4973 369451.9076 -3012.4466 -2999.4973 LINE MINIMIZER BRACKET: DX 2.87878e-05 9.15929e-06 DU -0.00848401 0.000461052 DUDX -153.667 -58.3676 -28.0096 PRESSURE: 2650 -3529.63 -68.2271 -64.93 -68.2271 -3570.33 -24.2326 -64.93 -24.2326 -1937.27 GPRESSURE: 2650 -3516.61 -66.9832 -64.844 -67.1679 -3557.34 -22.4848 -65.0535 -26.1813 -1924.64 TIMING: 2650 CPU: 367.955, 0.140221/step Wall: 367.955, 0.140221/step, 0.052583 hours remaining, 2583.750000 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: 2650 2605.8829 3633.5846 5653.2436 6.6615 -91915.0666 2932.9369 0.0000 0.0000 0.0000 -77082.7572 0.0000 -77082.7572 -77082.7572 0.0000 -3012.4082 -2999.5313 369451.9076 -3012.4082 -2999.5313 LINE MINIMIZER REDUCING GRADIENT FROM 3819.36 TO 3.81936 PRESSURE: 2651 -3521.95 -67.5309 -64.5475 -67.5309 -3560.6 -28.6725 -64.5475 -28.6725 -1926.98 GPRESSURE: 2651 -3516.65 -66.977 -66.1524 -66.9747 -3557.59 -27.0338 -66.6154 -30.6844 -1919.93 ENERGY: 2651 2603.1904 3633.1106 5653.1853 6.6540 -91914.2393 2933.5854 0.0000 0.0000 0.0000 -77084.5136 0.0000 -77084.5136 -77084.5136 0.0000 -3003.1766 -2998.0582 369451.9076 -3003.1766 -2998.0582 PRESSURE: 2652 -3515.11 -66.8529 -64.1699 -66.8529 -3551.82 -33.1429 -64.1699 -33.1429 -1917.48 GPRESSURE: 2652 -3516.82 -66.9968 -67.471 -66.7953 -3558.06 -31.6668 -68.1787 -35.2741 -1915.37 ENERGY: 2652 2601.4508 3632.9242 5653.1343 6.6492 -91913.5332 2934.3124 0.0000 0.0000 0.0000 -77085.0621 0.0000 -77085.0621 -77085.0621 0.0000 -2994.8016 -2996.7505 369451.9076 -2994.8016 -2996.7505 PRESSURE: 2653 -3503.76 -65.5691 -63.3857 -65.5691 -3536.32 -42.0657 -63.3857 -42.0657 -1900.36 GPRESSURE: 2653 -3517.33 -67.1248 -70.0722 -66.5032 -3558.94 -41.0576 -71.29 -44.5838 -1906.2 ENERGY: 2653 2600.8339 3633.4140 5653.0548 6.6480 -91912.0470 2936.0199 0.0000 0.0000 0.0000 -77082.0766 0.0000 -77082.0766 -77082.0766 0.0000 -2980.1472 -2994.1582 369451.9076 -2980.1472 -2994.1582 LINE MINIMIZER BRACKET: DX 0.000639329 0.00127866 DU -0.548516 2.98555 DUDX -1782.65 260.959 4375.18 PRESSURE: 2654 -3515.86 -66.9224 -64.2006 -66.9224 -3552.82 -32.6179 -64.2006 -32.6179 -1918.52 GPRESSURE: 2654 -3516.79 -66.9836 -67.3042 -66.8044 -3558.02 -31.1195 -67.9834 -34.7322 -1915.88 ENERGY: 2654 2601.6046 3632.9311 5653.1399 6.6496 -91913.6095 2934.2235 0.0000 0.0000 0.0000 -77085.0608 0.0000 -77085.0608 -77085.0608 0.0000 -2995.7345 -2996.8948 369451.9076 -2995.7345 -2996.8948 LINE MINIMIZER BRACKET: DX 7.45538e-05 0.00127866 DU -0.00134925 2.98555 DUDX 22.2354 260.959 4375.18 PRESSURE: 2655 -3515.11 -66.8529 -64.1699 -66.8529 -3551.82 -33.1429 -64.1699 -33.1429 -1917.48 GPRESSURE: 2655 -3516.82 -66.9968 -67.471 -66.7953 -3558.06 -31.6668 -68.1788 -35.2741 -1915.37 ENERGY: 2655 2601.4508 3632.9242 5653.1343 6.6492 -91913.5332 2934.3124 0.0000 0.0000 0.0000 -77085.0621 0.0000 -77085.0621 -77085.0621 0.0000 -2994.8016 -2996.7505 369451.9076 -2994.8016 -2996.7505 LINE MINIMIZER REDUCING GRADIENT FROM 5289.02 TO 5.28902 PRESSURE: 2656 -3509.54 -68.8422 -64.1097 -68.8422 -3544.09 -29.7638 -64.1097 -29.7638 -1912.37 GPRESSURE: 2656 -3518.03 -69.3064 -66.9691 -68.6869 -3556.95 -28.7208 -67.9173 -32.7641 -1915.54 ENERGY: 2656 2599.2318 3632.7062 5653.0764 6.6415 -91914.1773 2935.5614 0.0000 0.0000 0.0000 -77086.9600 0.0000 -77086.9600 -77086.9600 0.0000 -2988.6634 -2996.8385 369451.9076 -2988.6634 -2996.8385 PRESSURE: 2657 -3505.19 -70.8635 -63.9761 -70.8635 -3537.52 -26.3642 -63.9761 -26.3642 -1908.33 GPRESSURE: 2657 -3519.41 -71.6712 -66.3867 -70.6179 -3555.96 -25.7963 -67.582 -30.2945 -1915.85 ENERGY: 2657 2598.1159 3632.8817 5653.0285 6.6363 -91914.9266 2936.9303 0.0000 0.0000 0.0000 -77087.3339 0.0000 -77087.3339 -77087.3339 0.0000 -2983.6796 -2997.0721 369451.9076 -2983.6796 -2997.0721 PRESSURE: 2658 -3500 -75.0432 -63.4618 -75.0432 -3527.62 -19.5502 -63.4618 -19.5502 -1903.12 GPRESSURE: 2658 -3522.51 -76.5806 -64.971 -74.6631 -3554.08 -20.0956 -66.6583 -25.5166 -1916.5 ENERGY: 2658 2599.2027 3634.4119 5652.9632 6.6336 -91916.5167 2940.0611 0.0000 0.0000 0.0000 -77083.2442 0.0000 -77083.2442 -77083.2442 0.0000 -2976.9130 -2997.6990 369451.9076 -2976.9130 -2997.6990 LINE MINIMIZER BRACKET: DX 0.000518196 0.00103639 DU -0.373904 4.08972 DUDX -2221.67 862.073 7094.11 PRESSURE: 2659 -3506.22 -70.3104 -64.0029 -70.3104 -3539.2 -27.2898 -64.0029 -27.2898 -1909.31 GPRESSURE: 2659 -3518.98 -71.0247 -66.5359 -70.0913 -3556.23 -26.5864 -67.6644 -30.9606 -1915.74 ENERGY: 2659 2598.3102 3632.7950 5653.0405 6.6374 -91914.7021 2936.5454 0.0000 0.0000 0.0000 -77087.3736 0.0000 -77087.3736 -77087.3736 0.0000 -2984.9117 -2996.9832 369451.9076 -2984.9117 -2996.9832 LINE MINIMIZER BRACKET: DX 0.000377152 0.000141045 DU -0.413549 0.0396452 DUDX -2221.67 20.864 862.073 PRESSURE: 2660 -3506.52 -70.158 -64.0212 -70.158 -3539.67 -27.5262 -64.0212 -27.5262 -1909.61 GPRESSURE: 2660 -3518.88 -70.8469 -66.5861 -69.9443 -3556.3 -26.7874 -67.6975 -31.1288 -1915.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660 2598.3761 3632.7767 5653.0439 6.6378 -91914.6536 2936.4440 0.0000 0.0000 0.0000 -77087.3751 0.0000 -77087.3751 -77087.3751 0.0000 -2985.2662 -2996.9715 369451.9076 -2985.2662 -2996.9715 LINE MINIMIZER BRACKET: DX 0.000339436 3.77152e-05 DU -0.41505 0.00150103 DUDX -2221.67 -203.892 20.864 PRESSURE: 2661 -3506.39 -70.22 -64.0093 -70.22 -3539.47 -27.4286 -64.0093 -27.4286 -1909.46 GPRESSURE: 2661 -3518.92 -70.9194 -66.5605 -70.0036 -3556.27 -26.7047 -67.6795 -31.0593 -1915.71 ENERGY: 2661 2598.3478 3632.7841 5653.0425 6.6376 -91914.6676 2936.4863 0.0000 0.0000 0.0000 -77087.3692 0.0000 -77087.3692 -77087.3692 0.0000 -2985.1106 -2996.9699 369451.9076 -2985.1106 -2996.9699 LINE MINIMIZER BRACKET: DX 0.000339436 1.57778e-05 DU -0.41505 0.00588352 DUDX -2221.67 -203.892 -109.849 PRESSURE: 2662 -3506.52 -70.158 -64.0212 -70.158 -3539.67 -27.5262 -64.0212 -27.5262 -1909.61 GPRESSURE: 2662 -3518.88 -70.8469 -66.5861 -69.9443 -3556.3 -26.7874 -67.6975 -31.1288 -1915.73 ENERGY: 2662 2598.3761 3632.7767 5653.0439 6.6378 -91914.6536 2936.4440 0.0000 0.0000 0.0000 -77087.3751 0.0000 -77087.3751 -77087.3751 0.0000 -2985.2662 -2996.9715 369451.9076 -2985.2662 -2996.9715 LINE MINIMIZER REDUCING GRADIENT FROM 3864.82 TO 3.86482 PRESSURE: 2663 -3511.72 -70.3898 -66.4914 -70.3898 -3545.85 -26.6002 -66.4914 -26.6002 -1914.84 GPRESSURE: 2663 -3516.84 -70.3977 -65.5659 -69.615 -3552.81 -25.9537 -66.6647 -30.7181 -1916.59 ENERGY: 2663 2600.7739 3633.3784 5653.0312 6.6362 -91920.4750 2937.5331 0.0000 0.0000 0.0000 -77089.1222 0.0000 -77089.1222 -77089.1222 0.0000 -2990.8016 -2995.4117 369451.9076 -2990.8016 -2995.4117 PRESSURE: 2664 -3517.78 -70.5519 -68.9171 -70.5519 -3552.92 -25.6024 -68.9171 -25.6024 -1920.91 GPRESSURE: 2664 -3514.93 -69.8958 -64.4994 -69.2378 -3549.44 -25.0786 -65.5834 -30.2696 -1917.6 ENERGY: 2664 2604.2150 3634.2860 5653.0269 6.6371 -91926.4037 2938.6953 0.0000 0.0000 0.0000 -77089.5435 0.0000 -77089.5435 -77089.5435 0.0000 -2997.2019 -2993.9900 369451.9076 -2997.2019 -2993.9900 PRESSURE: 2665 -3532.09 -71.0056 -73.6643 -71.0056 -3569.16 -23.6065 -73.6643 -23.6065 -1935.17 GPRESSURE: 2665 -3511.05 -69.1012 -62.2455 -68.6676 -3542.6 -23.4359 -63.298 -29.4951 -1919.67 ENERGY: 2665 2614.2251 3637.0198 5653.0435 6.6464 -91938.1521 2941.2519 0.0000 0.0000 0.0000 -77085.9653 0.0000 -77085.9653 -77085.9653 0.0000 -3012.1361 -2991.1077 369451.9076 -3012.1361 -2991.1077 LINE MINIMIZER BRACKET: DX 0.000636043 0.00127209 DU -0.421266 3.57822 DUDX -1648.95 570.254 5025.48 PRESSURE: 2666 -3516.33 -70.5052 -68.3751 -70.5052 -3551.24 -25.8671 -68.3751 -25.8671 -1919.46 GPRESSURE: 2666 -3515.39 -70.0011 -64.767 -69.3133 -3550.24 -25.3116 -65.8518 -30.4036 -1917.39 ENERGY: 2666 2603.3262 3634.0488 5653.0272 6.6367 -91925.0543 2938.4198 0.0000 0.0000 0.0000 -77089.5957 0.0000 -77089.5957 -77089.5957 0.0000 -2995.6777 -2994.3400 369451.9076 -2995.6777 -2994.3400 LINE MINIMIZER BRACKET: DX 0.00048891 0.000147133 DU -0.473435 0.0521689 DUDX -1648.95 56.4449 570.254 PRESSURE: 2667 -3515.85 -70.5001 -68.1807 -70.5001 -3550.66 -25.9291 -68.1807 -25.9291 -1918.97 GPRESSURE: 2667 -3515.53 -70.0471 -64.8406 -69.3506 -3550.48 -25.3634 -65.9278 -30.4228 -1917.3 ENERGY: 2667 2603.0433 3633.9736 5653.0273 6.6366 -91924.5865 2938.3291 0.0000 0.0000 0.0000 -77089.5766 0.0000 -77089.5766 -77089.5766 0.0000 -2995.1598 -2994.4366 369451.9076 -2995.1598 -2994.4366 LINE MINIMIZER BRACKET: DX 4.8891e-05 0.000147133 DU -0.0190452 0.0521689 DUDX -114.218 56.4449 570.254 PRESSURE: 2668 -3516.28 -70.4999 -68.3566 -70.4999 -3551.18 -25.8761 -68.3566 -25.8761 -1919.42 GPRESSURE: 2668 -3515.4 -70.0013 -64.7753 -69.3122 -3550.27 -25.3193 -65.8604 -30.4084 -1917.38 ENERGY: 2668 2603.2977 3634.0412 5653.0272 6.6367 -91925.0096 2938.4107 0.0000 0.0000 0.0000 -77089.5962 0.0000 -77089.5962 -77089.5962 0.0000 -2995.6278 -2994.3518 369451.9076 -2995.6278 -2994.3518 LINE MINIMIZER BRACKET: DX 4.40019e-05 4.8891e-06 DU -0.0195655 0.000520302 DUDX -114.218 39.3772 56.4449 PRESSURE: 2669 -3516.23 -70.5039 -68.3442 -70.5039 -3551.11 -25.8749 -68.3442 -25.8749 -1919.37 GPRESSURE: 2669 -3515.41 -70.0098 -64.7865 -69.3201 -3550.27 -25.3172 -65.8726 -30.4035 -1917.37 ENERGY: 2669 2603.2720 3634.0344 5653.0272 6.6367 -91924.9584 2938.4025 0.0000 0.0000 0.0000 -77089.5857 0.0000 -77089.5857 -77089.5857 0.0000 -2995.5715 -2994.3509 369451.9076 -2995.5715 -2994.3509 LINE MINIMIZER BRACKET: DX 4.40019e-06 4.8891e-06 DU -0.0105103 0.000520302 DUDX 24.0247 39.3772 56.4449 PRESSURE: 2670 -3516.28 -70.4999 -68.3566 -70.4999 -3551.18 -25.8761 -68.3566 -25.8761 -1919.42 GPRESSURE: 2670 -3515.4 -70.0013 -64.7752 -69.3122 -3550.27 -25.3193 -65.8604 -30.4084 -1917.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670 2603.2977 3634.0412 5653.0272 6.6367 -91925.0096 2938.4107 0.0000 0.0000 0.0000 -77089.5962 0.0000 -77089.5962 -77089.5962 0.0000 -2995.6278 -2994.3518 369451.9076 -2995.6278 -2994.3518 LINE MINIMIZER REDUCING GRADIENT FROM 3843.03 TO 3.84303 PRESSURE: 2671 -3519.47 -69.7666 -68.6376 -69.7666 -3555.66 -29.5653 -68.6376 -29.5653 -1918.54 GPRESSURE: 2671 -3513.66 -69.4792 -65.164 -69.1386 -3549.18 -29.0114 -65.7121 -33.5321 -1912.65 ENERGY: 2671 2604.9026 3634.0488 5652.9958 6.6420 -91928.8638 2938.9430 0.0000 0.0000 0.0000 -77091.3317 0.0000 -77091.3317 -77091.3317 0.0000 -2997.8884 -2991.8274 369451.9076 -2997.8884 -2991.8274 PRESSURE: 2672 -3523.45 -69.0338 -68.9373 -69.0338 -3560.8 -33.2312 -68.9373 -33.2312 -1918.46 GPRESSURE: 2672 -3511.98 -68.9691 -65.5571 -68.9766 -3548.02 -32.724 -65.5703 -36.6805 -1908.04 ENERGY: 2672 2607.4013 3634.3532 5652.9727 6.6532 -91932.7116 2939.5449 0.0000 0.0000 0.0000 -77091.7863 0.0000 -77091.7863 -77091.7863 0.0000 -3000.9041 -2989.3479 369451.9076 -3000.9041 -2989.3479 PRESSURE: 2673 -3533.96 -67.5588 -69.5377 -67.5588 -3573.62 -40.6025 -69.5377 -40.6025 -1920.53 GPRESSURE: 2673 -3508.99 -67.9776 -66.3322 -68.6456 -3546.04 -40.328 -65.2653 -43.1536 -1899.05 ENERGY: 2673 2615.0838 3635.8517 5652.9514 6.6935 -91940.5569 2940.9670 0.0000 0.0000 0.0000 -77089.0094 0.0000 -77089.0094 -77089.0094 0.0000 -3009.3695 -2984.6912 369451.9076 -3009.3695 -2984.6912 LINE MINIMIZER BRACKET: DX 0.000611333 0.00122267 DU -0.454607 2.77686 DUDX -1796.04 254.772 4374.35 PRESSURE: 2674 -3522.87 -69.1234 -68.9082 -69.1234 -3560.08 -32.7714 -68.9082 -32.7714 -1918.43 GPRESSURE: 2674 -3512.17 -69.0296 -65.516 -68.9942 -3548.14 -32.2548 -65.5981 -36.284 -1908.62 ENERGY: 2674 2607.0328 3634.2978 5652.9752 6.6514 -91932.2041 2939.4642 0.0000 0.0000 0.0000 -77091.7827 0.0000 -77091.7827 -77091.7827 0.0000 -3000.4596 -2989.6447 369451.9076 -3000.4596 -2989.6447 LINE MINIMIZER BRACKET: DX 7.79998e-05 0.00122267 DU -0.00352386 2.77686 DUDX -7.04925 254.772 4374.35 PRESSURE: 2675 -3523.2 -69.0709 -68.9315 -69.0709 -3560.51 -33.0397 -68.9315 -33.0397 -1918.45 GPRESSURE: 2675 -3512.06 -68.9937 -65.5464 -68.9826 -3548.08 -32.5286 -65.5889 -36.5157 -1908.3 ENERGY: 2675 2607.2430 3634.3291 5652.9738 6.6524 -91932.5022 2939.5105 0.0000 0.0000 0.0000 -77091.7934 0.0000 -77091.7934 -77091.7934 0.0000 -3000.7203 -2989.4803 369451.9076 -3000.7203 -2989.4803 LINE MINIMIZER BRACKET: DX 4.48739e-05 3.31258e-05 DU -0.0106992 0.00717538 DUDX -7.04925 143.53 254.772 PRESSURE: 2676 -3523.14 -69.085 -68.9331 -69.085 -3560.42 -32.9871 -68.9331 -32.9871 -1918.44 GPRESSURE: 2676 -3512.09 -69.0046 -65.5469 -68.9891 -3548.09 -32.4748 -65.5966 -36.4701 -1908.35 ENERGY: 2676 2607.2032 3634.3231 5652.9740 6.6522 -91932.4442 2939.5017 0.0000 0.0000 0.0000 -77091.7899 0.0000 -77091.7899 -77091.7899 0.0000 -3000.6689 -2989.5089 369451.9076 -3000.6689 -2989.5089 LINE MINIMIZER BRACKET: DX 8.43122e-06 3.31258e-05 DU -0.00353395 0.00717538 DUDX 115.244 143.53 254.772 PRESSURE: 2677 -3523.2 -69.0709 -68.9315 -69.0709 -3560.51 -33.0397 -68.9315 -33.0397 -1918.45 GPRESSURE: 2677 -3512.06 -68.9937 -65.5464 -68.9826 -3548.08 -32.5286 -65.5889 -36.5157 -1908.3 ENERGY: 2677 2607.2430 3634.3291 5652.9738 6.6524 -91932.5022 2939.5105 0.0000 0.0000 0.0000 -77091.7934 0.0000 -77091.7934 -77091.7934 0.0000 -3000.7203 -2989.4803 369451.9076 -3000.7203 -2989.4803 LINE MINIMIZER REDUCING GRADIENT FROM 5021.89 TO 5.02189 PRESSURE: 2678 -3519.89 -67.6513 -68.8153 -67.6513 -3554.17 -32.3616 -68.8153 -32.3616 -1915.31 GPRESSURE: 2678 -3513.66 -68.3169 -67.7134 -68.3948 -3547.57 -31.5458 -66.8077 -34.8182 -1908.22 ENERGY: 2678 2605.4444 3633.2086 5652.9406 6.6693 -91932.2289 2940.1959 0.0000 0.0000 0.0000 -77093.7700 0.0000 -77093.7700 -77093.7700 0.0000 -2996.4545 -2989.8176 369451.9076 -2996.4545 -2989.8176 PRESSURE: 2679 -3517.63 -66.181 -68.6342 -66.181 -3548.81 -31.6362 -68.6342 -31.6362 -1913.1 GPRESSURE: 2679 -3515.31 -67.6079 -69.7986 -67.7627 -3547.08 -30.5768 -67.951 -33.1345 -1908.17 ENERGY: 2679 2604.6113 3632.4163 5652.9184 6.6926 -91931.9533 2940.9693 0.0000 0.0000 0.0000 -77094.3455 0.0000 -77094.3455 -77094.3455 0.0000 -2993.1798 -2990.1880 369451.9076 -2993.1798 -2990.1880 PRESSURE: 2680 -3516.43 -63.3862 -68.3077 -63.3862 -3541.3 -30.0473 -68.3077 -30.0473 -1911.57 GPRESSURE: 2680 -3518.95 -66.3791 -73.9891 -66.6647 -3546.39 -28.6759 -70.2479 -29.8108 -1908.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680 2605.8519 3631.8157 5652.9064 6.7587 -91931.5589 2942.7923 0.0000 0.0000 0.0000 -77091.4339 0.0000 -77091.4339 -77091.4339 0.0000 -2989.7644 -2991.1888 369451.9076 -2989.7644 -2991.1888 LINE MINIMIZER BRACKET: DX 0.000524173 0.00104835 DU -0.575529 2.91162 DUDX -2416.05 199.014 5465.75 PRESSURE: 2681 -3517.82 -66.3347 -68.668 -66.3347 -3549.3 -31.7118 -68.668 -31.7118 -1913.29 GPRESSURE: 2681 -3515.16 -67.6846 -69.6062 -67.8319 -3547.13 -30.6758 -67.854 -33.3026 -1908.19 ENERGY: 2681 2604.6511 3632.4808 5652.9201 6.6899 -91931.9869 2940.8879 0.0000 0.0000 0.0000 -77094.3571 0.0000 -77094.3571 -77094.3571 0.0000 -2993.4689 -2990.1556 369451.9076 -2993.4689 -2990.1556 LINE MINIMIZER BRACKET: DX 0.000471755 5.24173e-05 DU -0.587081 0.0115521 DUDX -2416.05 -63.1306 199.014 PRESSURE: 2682 -3517.79 -66.3174 -68.6613 -66.3174 -3549.25 -31.7042 -68.6613 -31.7042 -1913.26 GPRESSURE: 2682 -3515.17 -67.6758 -69.6248 -67.8243 -3547.12 -30.6658 -67.862 -33.2849 -1908.18 ENERGY: 2682 2604.6462 3632.4735 5652.9199 6.6902 -91931.9816 2940.8969 0.0000 0.0000 0.0000 -77094.3549 0.0000 -77094.3549 -77094.3549 0.0000 -2993.4346 -2990.1575 369451.9076 -2993.4346 -2990.1575 LINE MINIMIZER BRACKET: DX 0.000471755 5.83583e-06 DU -0.587081 0.00216512 DUDX -2416.05 -63.1306 -33.8847 PRESSURE: 2683 -3517.82 -66.3347 -68.668 -66.3347 -3549.3 -31.7118 -68.668 -31.7118 -1913.29 GPRESSURE: 2683 -3515.16 -67.6846 -69.6062 -67.8319 -3547.13 -30.6758 -67.854 -33.3026 -1908.19 ENERGY: 2683 2604.6511 3632.4808 5652.9201 6.6899 -91931.9869 2940.8879 0.0000 0.0000 0.0000 -77094.3571 0.0000 -77094.3571 -77094.3571 0.0000 -2993.4689 -2990.1556 369451.9076 -2993.4689 -2990.1556 LINE MINIMIZER REDUCING GRADIENT FROM 4680.72 TO 4.68072 PRESSURE: 2684 -3513.21 -67.6702 -67.9843 -67.6702 -3541.91 -30.9874 -67.9843 -30.9874 -1907.77 GPRESSURE: 2684 -3516.31 -69.0095 -69.1552 -69.2008 -3545.25 -29.8069 -66.3899 -32.5223 -1907.35 ENERGY: 2684 2602.2396 3631.2637 5652.9001 6.6952 -91930.7348 2941.4557 0.0000 0.0000 0.0000 -77096.1805 0.0000 -77096.1805 -77096.1805 0.0000 -2987.6260 -2989.6391 369451.9076 -2987.6260 -2989.6391 PRESSURE: 2685 -3509.74 -68.9529 -67.2777 -68.9529 -3535.55 -30.1619 -67.2777 -30.1619 -1903.3 GPRESSURE: 2685 -3517.71 -70.3181 -68.6761 -70.5484 -3543.55 -28.8846 -64.8954 -31.6856 -1906.74 ENERGY: 2685 2600.9208 3630.3478 5652.8880 6.7016 -91929.6334 2942.0995 0.0000 0.0000 0.0000 -77096.6757 0.0000 -77096.6757 -77096.6757 0.0000 -2982.8639 -2989.3355 369451.9076 -2982.8639 -2989.3355 PRESSURE: 2686 -3505.64 -71.4602 -65.8003 -71.4602 -3525.46 -28.3355 -65.8003 -28.3355 -1896.95 GPRESSURE: 2686 -3520.63 -72.9687 -67.6351 -73.2621 -3540.14 -27.001 -61.8332 -29.9773 -1905.63 ENERGY: 2686 2601.5651 3629.4202 5652.8873 6.7180 -91927.3477 2943.6254 0.0000 0.0000 0.0000 -77093.1317 0.0000 -77093.1317 -77093.1317 0.0000 -2976.0158 -2988.7993 369451.9076 -2976.0158 -2988.7993 LINE MINIMIZER BRACKET: DX 0.000554369 0.00110874 DU -0.495179 3.54402 DUDX -2064.82 555.706 5822.06 PRESSURE: 2687 -3510.33 -68.709 -67.4132 -68.709 -3536.68 -30.3228 -67.4132 -30.3228 -1904.08 GPRESSURE: 2687 -3517.44 -70.0644 -68.768 -70.2898 -3543.86 -29.06 -65.1806 -31.8463 -1906.84 ENERGY: 2687 2601.0890 3630.5001 5652.8897 6.7003 -91929.8352 2941.9701 0.0000 0.0000 0.0000 -77096.6861 0.0000 -77096.6861 -77096.6861 0.0000 -2983.6958 -2989.3801 369451.9076 -2983.6958 -2989.3801 LINE MINIMIZER BRACKET: DX 0.000448061 0.000106308 DU -0.505569 0.0103904 DUDX -2064.82 52.6349 555.706 PRESSURE: 2688 -3510.6 -68.623 -67.4693 -68.623 -3537.15 -30.3627 -67.4693 -30.3627 -1904.41 GPRESSURE: 2688 -3517.33 -69.9759 -68.8052 -70.1974 -3543.97 -29.106 -65.3007 -31.8851 -1906.89 ENERGY: 2688 2601.1719 3630.5676 5652.8905 6.6998 -91929.9193 2941.9164 0.0000 0.0000 0.0000 -77096.6732 0.0000 -77096.6732 -77096.6732 0.0000 -2984.0555 -2989.3978 369451.9076 -2984.0555 -2989.3978 LINE MINIMIZER BRACKET: DX 4.48061e-05 0.000106308 DU -0.0128986 0.0103904 DUDX -159.244 52.6349 555.706 PRESSURE: 2689 -3510.36 -68.6993 -67.4156 -68.6993 -3536.73 -30.322 -67.4156 -30.322 -1904.1 GPRESSURE: 2689 -3517.43 -70.0543 -68.7686 -70.2792 -3543.87 -29.0593 -65.1899 -31.8458 -1906.84 ENERGY: 2689 2601.0969 3630.5068 5652.8898 6.7003 -91929.8436 2941.9647 0.0000 0.0000 0.0000 -77096.6852 0.0000 -77096.6852 -77096.6852 0.0000 -2983.7315 -2989.3819 369451.9076 -2983.7315 -2989.3819 LINE MINIMIZER BRACKET: DX 4.48061e-06 0.000106308 DU -0.000848671 0.0103904 DUDX 31.4968 52.6349 555.706 PRESSURE: 2690 -3510.33 -68.709 -67.4132 -68.709 -3536.68 -30.3228 -67.4132 -30.3228 -1904.08 GPRESSURE: 2690 -3517.44 -70.0644 -68.768 -70.2898 -3543.86 -29.06 -65.1806 -31.8463 -1906.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690 2601.0890 3630.5001 5652.8897 6.7003 -91929.8352 2941.9701 0.0000 0.0000 0.0000 -77096.6861 0.0000 -77096.6861 -77096.6861 0.0000 -2983.6958 -2989.3801 369451.9076 -2983.6958 -2989.3801 LINE MINIMIZER REDUCING GRADIENT FROM 4646.41 TO 4.64641 PRESSURE: 2691 -3513.79 -70.4052 -67.6954 -70.4052 -3544.07 -31.0984 -67.6954 -31.0984 -1902.71 GPRESSURE: 2691 -3516.09 -71.0342 -68.6641 -71.3932 -3545.47 -30.3501 -64.347 -33.0586 -1902.43 ENERGY: 2691 2601.4921 3630.6244 5652.8522 6.6877 -91932.7877 2942.5281 0.0000 0.0000 0.0000 -77098.6033 0.0000 -77098.6033 -77098.6033 0.0000 -2986.8556 -2987.9941 369451.9076 -2986.8556 -2987.9941 PRESSURE: 2692 -3518.2 -72.0342 -67.9967 -72.0342 -3552.42 -31.8133 -67.9967 -31.8133 -1902.25 GPRESSURE: 2692 -3514.79 -71.9527 -68.5773 -72.4443 -3547.16 -31.6253 -63.5234 -34.2514 -1898.1 ENERGY: 2692 2602.7631 3631.0489 5652.8240 6.6789 -91935.7764 2943.1601 0.0000 0.0000 0.0000 -77099.3014 0.0000 -77099.3014 -77099.3014 0.0000 -2990.9567 -2986.6805 369451.9076 -2990.9567 -2986.6805 PRESSURE: 2693 -3529.79 -75.3887 -68.4525 -75.3887 -3572 -33.1329 -68.4525 -33.1329 -1903.89 GPRESSURE: 2693 -3512.25 -73.9448 -68.2293 -74.6731 -3550.74 -34.1897 -61.7166 -36.6591 -1889.55 ENERGY: 2693 2607.9139 3632.7981 5652.7957 6.6729 -91941.7850 2944.6570 0.0000 0.0000 0.0000 -77096.9474 0.0000 -77096.9474 -77096.9474 0.0000 -3001.8935 -2984.1758 369451.9076 -3001.8935 -2984.1758 LINE MINIMIZER BRACKET: DX 0.00054402 0.00108804 DU -0.698077 2.35392 DUDX -2396.33 -140.538 4397.54 PRESSURE: 2694 -3519.16 -72.379 -68.0416 -72.379 -3554.21 -31.9608 -68.0416 -31.9608 -1902.23 GPRESSURE: 2694 -3514.5 -72.1589 -68.5419 -72.674 -3547.5 -31.8896 -63.3418 -34.5009 -1897.21 ENERGY: 2694 2603.1215 3631.1699 5652.8195 6.6776 -91936.3562 2943.2956 0.0000 0.0000 0.0000 -77099.2722 0.0000 -77099.2722 -77099.2722 0.0000 -2991.8663 -2986.4025 369451.9076 -2991.8663 -2986.4025 LINE MINIMIZER BRACKET: DX 0.00054402 0.000108804 DU -0.698077 0.029179 DUDX -2396.33 -140.538 311.554 PRESSURE: 2695 -3518.36 -72.0938 -68.0066 -72.0938 -3552.73 -31.8425 -68.0066 -31.8425 -1902.25 GPRESSURE: 2695 -3514.74 -71.9887 -68.573 -72.4836 -3547.22 -31.6743 -63.494 -34.2976 -1897.95 ENERGY: 2695 2602.8223 3631.0689 5652.8232 6.6787 -91935.8784 2943.1831 0.0000 0.0000 0.0000 -77099.3023 0.0000 -77099.3023 -77099.3023 0.0000 -2991.1130 -2986.6353 369451.9076 -2991.1130 -2986.6353 LINE MINIMIZER BRACKET: DX 1.87061e-05 9.00978e-05 DU -0.000914841 0.0300938 DUDX -140.538 -62.7695 311.554 PRESSURE: 2696 -3518.45 -72.116 -68.0108 -72.116 -3552.89 -31.8527 -68.0108 -31.8527 -1902.25 GPRESSURE: 2696 -3514.72 -71.9996 -68.5701 -72.4969 -3547.26 -31.6944 -63.4789 -34.3163 -1897.88 ENERGY: 2696 2602.8511 3631.0786 5652.8228 6.6785 -91935.9327 2943.1943 0.0000 0.0000 0.0000 -77099.3073 0.0000 -77099.3073 -77099.3073 0.0000 -2991.1940 -2986.6186 369451.9076 -2991.1940 -2986.6186 LINE MINIMIZER BRACKET: DX 9.00978e-06 8.1088e-05 DU -0.00507775 0.0351716 DUDX -62.7695 -25.3516 311.554 PRESSURE: 2697 -3518.51 -72.1427 -68.0102 -72.1427 -3553.02 -31.8648 -68.0102 -31.8648 -1902.24 GPRESSURE: 2697 -3514.69 -72.016 -68.5635 -72.5151 -3547.28 -31.7148 -63.4612 -34.336 -1897.81 ENERGY: 2697 2602.8773 3631.0874 5652.8225 6.6784 -91935.9739 2943.2043 0.0000 0.0000 0.0000 -77099.3039 0.0000 -77099.3039 -77099.3039 0.0000 -2991.2591 -2986.5956 369451.9076 -2991.2591 -2986.5956 LINE MINIMIZER BRACKET: DX 9.00978e-06 8.1088e-06 DU -0.00507775 0.00343302 DUDX -62.7695 -25.3516 8.32113 PRESSURE: 2698 -3518.45 -72.1191 -68.0117 -72.1191 -3552.9 -31.8539 -68.0117 -31.8539 -1902.25 GPRESSURE: 2698 -3514.72 -72.0016 -68.5705 -72.4992 -3547.26 -31.6965 -63.4781 -34.3185 -1897.87 ENERGY: 2698 2602.8537 3631.0795 5652.8228 6.6785 -91935.9362 2943.1953 0.0000 0.0000 0.0000 -77099.3064 0.0000 -77099.3064 -77099.3064 0.0000 -2991.1999 -2986.6156 369451.9076 -2991.1999 -2986.6156 LINE MINIMIZER BRACKET: DX 9.00978e-06 8.1088e-07 DU -0.00507775 0.000948971 DUDX -62.7695 -25.3516 -21.9745 PRESSURE: 2699 -3518.45 -72.116 -68.0108 -72.116 -3552.89 -31.8527 -68.0108 -31.8527 -1902.25 GPRESSURE: 2699 -3514.72 -71.9996 -68.5701 -72.4969 -3547.26 -31.6944 -63.4789 -34.3163 -1897.88 ENERGY: 2699 2602.8511 3631.0786 5652.8228 6.6785 -91935.9327 2943.1943 0.0000 0.0000 0.0000 -77099.3073 0.0000 -77099.3073 -77099.3073 0.0000 -2991.1940 -2986.6186 369451.9076 -2991.1940 -2986.6186 LINE MINIMIZER REDUCING GRADIENT FROM 4512.97 TO 4.51297 PRESSURE: 2700 -3523.45 -71.5188 -69.3381 -71.5188 -3559.38 -31.8886 -69.3381 -31.8886 -1906.43 GPRESSURE: 2700 -3513.17 -71.1038 -71.0305 -71.2156 -3548.28 -32.0665 -65.9764 -34.1628 -1897.92 TIMING: 2700 CPU: 374.935, 0.139603/step Wall: 374.935, 0.139603/step, 0.050412 hours remaining, 2583.566406 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: 2700 2604.6581 3631.7671 5652.7887 6.6680 -91940.8736 2944.0195 0.0000 0.0000 0.0000 -77100.9723 0.0000 -77100.9723 -77100.9723 0.0000 -2996.4195 -2986.4563 369451.9076 -2996.4195 -2986.4563 PRESSURE: 2701 -3529.55 -70.9044 -70.7659 -70.9044 -3566.89 -31.9175 -70.7659 -31.9175 -1911.54 GPRESSURE: 2701 -3511.88 -70.2052 -73.5889 -69.922 -3549.48 -32.4767 -68.572 -34.0437 -1898.11 ENERGY: 2701 2607.6195 3632.7725 5652.7641 6.6647 -91945.9287 2944.9206 0.0000 0.0000 0.0000 -77101.1872 0.0000 -77101.1872 -77101.1872 0.0000 -3002.6620 -2986.4893 369451.9076 -3002.6620 -2986.4893 PRESSURE: 2702 -3544.58 -69.5839 -73.5548 -69.5839 -3584.63 -31.8012 -73.5548 -31.8012 -1924.3 GPRESSURE: 2702 -3509.59 -68.3745 -78.6558 -67.2724 -3552.08 -33.276 -73.702 -33.7742 -1898.68 ENERGY: 2702 2617.0139 3635.7343 5652.7434 6.6801 -91956.0450 2946.9625 0.0000 0.0000 0.0000 -77096.9108 0.0000 -77096.9108 -77096.9108 0.0000 -3017.8389 -2986.7841 369451.9076 -3017.8389 -2986.7841 LINE MINIMIZER BRACKET: DX 0.000551698 0.0011034 DU -0.214909 4.27635 DUDX -1739.13 1043.23 6638.23 PRESSURE: 2703 -3527.25 -71.1144 -70.2413 -71.1144 -3564.09 -31.9169 -70.2413 -31.9169 -1909.59 GPRESSURE: 2703 -3512.37 -70.5148 -72.6519 -70.3768 -3549.07 -32.3344 -67.6229 -34.0899 -1898.04 ENERGY: 2703 2606.4077 3632.3698 5652.7719 6.6651 -91944.1131 2944.5836 0.0000 0.0000 0.0000 -77101.3150 0.0000 -77101.3150 -77101.3150 0.0000 -3000.3115 -2986.4948 369451.9076 -3000.3115 -2986.4948 LINE MINIMIZER BRACKET: DX 0.000350847 0.000200852 DU -0.342781 0.127872 DUDX -1739.13 29.1187 1043.23 PRESSURE: 2704 -3526.87 -71.1468 -70.1588 -71.1468 -3563.6 -31.9027 -70.1588 -31.9027 -1909.28 GPRESSURE: 2704 -3512.46 -70.5659 -72.4976 -70.4529 -3548.99 -32.2946 -67.466 -34.086 -1898.05 ENERGY: 2704 2606.2117 3632.3038 5652.7734 6.6652 -91943.7998 2944.5258 0.0000 0.0000 0.0000 -77101.3199 0.0000 -77101.3199 -77101.3199 0.0000 -2999.9171 -2986.5008 369451.9076 -2999.9171 -2986.5008 LINE MINIMIZER BRACKET: DX 0.000315762 3.50847e-05 DU -0.347649 0.00486817 DUDX -1739.13 -147.744 29.1187 PRESSURE: 2705 -3526.97 -71.1358 -70.1873 -71.1358 -3563.72 -31.9167 -70.1873 -31.9167 -1909.36 GPRESSURE: 2705 -3512.43 -70.55 -72.5444 -70.4304 -3549.01 -32.3148 -67.5138 -34.0973 -1898.04 ENERGY: 2705 2606.2618 3632.3207 5652.7730 6.6652 -91943.8755 2944.5407 0.0000 0.0000 0.0000 -77101.3142 0.0000 -77101.3142 -77101.3142 0.0000 -3000.0131 -2986.4938 369451.9076 -3000.0131 -2986.4938 LINE MINIMIZER BRACKET: DX 0.000315762 9.04638e-06 DU -0.347649 0.00571509 DUDX -1739.13 -147.744 -102.121 PRESSURE: 2706 -3526.87 -71.1468 -70.1588 -71.1468 -3563.6 -31.9027 -70.1588 -31.9027 -1909.28 GPRESSURE: 2706 -3512.46 -70.5659 -72.4976 -70.4529 -3548.99 -32.2946 -67.466 -34.086 -1898.05 ENERGY: 2706 2606.2117 3632.3038 5652.7734 6.6652 -91943.7998 2944.5258 0.0000 0.0000 0.0000 -77101.3199 0.0000 -77101.3199 -77101.3199 0.0000 -2999.9171 -2986.5008 369451.9076 -2999.9171 -2986.5008 LINE MINIMIZER REDUCING GRADIENT FROM 4460.62 TO 4.46062 PRESSURE: 2707 -3524.64 -71.6057 -68.0033 -71.6057 -3556.62 -32.7914 -68.0033 -32.7914 -1907.37 GPRESSURE: 2707 -3513.1 -71.3538 -71.5952 -70.4755 -3546.5 -32.7791 -67.0318 -34.7823 -1899.36 ENERGY: 2707 2605.8484 3632.4722 5652.7451 6.6614 -91945.9423 2945.0453 0.0000 0.0000 0.0000 -77103.1699 0.0000 -77103.1699 -77103.1699 0.0000 -2996.2103 -2986.3179 369451.9076 -2996.2103 -2986.3179 PRESSURE: 2708 -3523.3 -72.0358 -65.8781 -72.0358 -3550.33 -33.691 -65.8781 -33.691 -1906.42 GPRESSURE: 2708 -3513.8 -72.1241 -70.7306 -70.4653 -3543.89 -33.3268 -66.6291 -35.5301 -1900.85 ENERGY: 2708 2606.3963 3632.9531 5652.7257 6.6626 -91948.1005 2945.6385 0.0000 0.0000 0.0000 -77103.7243 0.0000 -77103.7243 -77103.7243 0.0000 -2993.3502 -2986.1802 369451.9076 -2993.3502 -2986.1802 PRESSURE: 2709 -3523.44 -72.9734 -61.4745 -72.9734 -3540.58 -35.3034 -61.4745 -35.3034 -1906.85 GPRESSURE: 2709 -3515.5 -73.7512 -68.8576 -70.5256 -3539.01 -34.3552 -65.6755 -36.9609 -1903.91 ENERGY: 2709 2610.2323 3634.8525 5652.7142 6.6801 -91952.5832 2947.0574 0.0000 0.0000 0.0000 -77101.0468 0.0000 -77101.0468 -77101.0468 0.0000 -2990.2866 -2986.1376 369451.9076 -2990.2866 -2986.1376 LINE MINIMIZER BRACKET: DX 0.000556468 0.00111294 DU -0.554449 2.67754 DUDX -2173.3 121.042 4740.31 PRESSURE: 2710 -3523.39 -72.0034 -66.092 -72.0034 -3550.9 -33.5919 -66.092 -33.5919 -1906.46 GPRESSURE: 2710 -3513.72 -72.0595 -70.8189 -70.4776 -3544.13 -33.2605 -66.6705 -35.4438 -1900.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710 2606.3004 3632.8910 5652.7273 6.6623 -91947.8729 2945.5757 0.0000 0.0000 0.0000 -77103.7162 0.0000 -77103.7162 -77103.7162 0.0000 -2993.5866 -2986.1801 369451.9076 -2993.5866 -2986.1801 LINE MINIMIZER BRACKET: DX 5.56468e-05 0.00111294 DU -0.00809481 2.67754 DUDX -108.763 121.042 4740.31 PRESSURE: 2711 -3523.32 -72.017 -65.9257 -72.017 -3550.45 -33.6729 -65.9257 -33.6729 -1906.43 GPRESSURE: 2711 -3513.78 -72.0983 -70.7491 -70.4559 -3543.93 -33.3165 -66.6379 -35.5147 -1900.82 ENERGY: 2711 2606.3737 3632.9387 5652.7261 6.6625 -91948.0474 2945.6242 0.0000 0.0000 0.0000 -77103.7222 0.0000 -77103.7222 -77103.7222 0.0000 -2993.4016 -2986.1786 369451.9076 -2993.4016 -2986.1786 LINE MINIMIZER BRACKET: DX 1.26367e-05 0.00111294 DU -0.00213482 2.67754 DUDX 68.8649 121.042 4740.31 PRESSURE: 2712 -3523.3 -72.0358 -65.8781 -72.0358 -3550.33 -33.691 -65.8781 -33.691 -1906.42 GPRESSURE: 2712 -3513.8 -72.1241 -70.7306 -70.4653 -3543.89 -33.3268 -66.6291 -35.5301 -1900.85 ENERGY: 2712 2606.3963 3632.9531 5652.7257 6.6626 -91948.1005 2945.6385 0.0000 0.0000 0.0000 -77103.7243 0.0000 -77103.7243 -77103.7243 0.0000 -2993.3502 -2986.1802 369451.9076 -2993.3502 -2986.1802 LINE MINIMIZER REDUCING GRADIENT FROM 4189.8 TO 4.1898 PRESSURE: 2713 -3511.03 -72.3276 -66.3434 -72.3276 -3539.97 -34.0122 -66.3434 -34.0122 -1895.81 GPRESSURE: 2713 -3510.8 -72.2697 -70.2903 -70.6385 -3541.29 -33.5297 -66.569 -36.7844 -1896.85 ENERGY: 2713 2603.4351 3632.8288 5652.7089 6.6635 -91947.1134 2945.9430 0.0000 0.0000 0.0000 -77105.5342 0.0000 -77105.5342 -77105.5342 0.0000 -2982.2727 -2982.9821 369451.9076 -2982.2727 -2982.9821 PRESSURE: 2714 -3499.74 -72.5796 -66.8074 -72.5796 -3530.51 -34.3709 -66.8074 -34.3709 -1886.06 GPRESSURE: 2714 -3507.97 -72.3908 -69.843 -70.7756 -3538.79 -33.8053 -66.5061 -38.1066 -1892.95 ENERGY: 2714 2601.1425 3632.9269 5652.6991 6.6656 -91946.2545 2946.3237 0.0000 0.0000 0.0000 -77106.4967 0.0000 -77106.4967 -77106.4967 0.0000 -2972.1014 -2979.9055 369451.9076 -2972.1014 -2979.9055 PRESSURE: 2715 -3479.47 -73.0567 -67.7472 -73.0567 -3513.8 -34.9217 -67.7472 -34.9217 -1868.67 GPRESSURE: 2715 -3502.23 -72.6289 -68.9436 -71.0384 -3533.61 -34.2748 -66.3859 -40.6723 -1885.04 ENERGY: 2715 2598.5687 3633.7902 5652.7007 6.6734 -91944.4540 2947.3256 0.0000 0.0000 0.0000 -77105.3954 0.0000 -77105.3954 -77105.3954 0.0000 -2953.9809 -2973.6273 369451.9076 -2953.9809 -2973.6273 LINE MINIMIZER BRACKET: DX 0.000551784 0.00110357 DU -0.96252 1.10134 DUDX -2494 -791.973 2640.36 PRESSURE: 2716 -3494.92 -72.6844 -67.0252 -72.6844 -3526.56 -34.5018 -67.0252 -34.5018 -1881.95 GPRESSURE: 2716 -3506.65 -72.4387 -69.6561 -70.8314 -3537.66 -33.9103 -66.4909 -38.6736 -1891.2 ENERGY: 2716 2600.3418 3633.0413 5652.6970 6.6669 -91945.8385 2946.5172 0.0000 0.0000 0.0000 -77106.5743 0.0000 -77106.5743 -77106.5743 0.0000 -2967.8094 -2978.5034 369451.9076 -2967.8094 -2978.5034 LINE MINIMIZER BRACKET: DX 0.000244139 0.000859428 DU -0.0775955 1.17894 DUDX -791.973 -36.3059 2640.36 PRESSURE: 2717 -3493.29 -72.7084 -67.1182 -72.7084 -3525.18 -34.5798 -67.1182 -34.5798 -1880.53 GPRESSURE: 2717 -3506.21 -72.4446 -69.6067 -70.8386 -3537.25 -33.9798 -66.5015 -38.9043 -1890.57 ENERGY: 2717 2600.0911 3633.0919 5652.6966 6.6674 -91945.6930 2946.5891 0.0000 0.0000 0.0000 -77106.5568 0.0000 -77106.5568 -77106.5568 0.0000 -2966.3353 -2978.0102 369451.9076 -2966.3353 -2978.0102 LINE MINIMIZER BRACKET: DX 0.000244139 8.59428e-05 DU -0.0775955 0.0174525 DUDX -791.973 -36.3059 230.246 PRESSURE: 2718 -3494.78 -72.688 -67.0381 -72.688 -3526.41 -34.5102 -67.0381 -34.5102 -1881.82 GPRESSURE: 2718 -3506.62 -72.4403 -69.6543 -70.8329 -3537.62 -33.9181 -66.4956 -38.6977 -1891.15 ENERGY: 2718 2600.3160 3633.0461 5652.6970 6.6670 -91945.8328 2946.5243 0.0000 0.0000 0.0000 -77106.5825 0.0000 -77106.5825 -77106.5825 0.0000 -2967.6703 -2978.4635 369451.9076 -2967.6703 -2978.4635 LINE MINIMIZER BRACKET: DX 8.59428e-06 7.73486e-05 DU -0.00817582 0.0256283 DUDX -36.3059 -9.64538 230.246 PRESSURE: 2719 -3494.63 -72.6903 -67.0484 -72.6903 -3526.29 -34.5153 -67.0484 -34.5153 -1881.69 GPRESSURE: 2719 -3506.58 -72.4411 -69.6521 -70.8337 -3537.58 -33.9225 -66.4985 -38.7167 -1891.09 ENERGY: 2719 2600.2929 3633.0505 5652.6969 6.6670 -91945.8189 2946.5307 0.0000 0.0000 0.0000 -77106.5809 0.0000 -77106.5809 -77106.5809 0.0000 -2967.5363 -2978.4181 369451.9076 -2967.5363 -2978.4181 LINE MINIMIZER BRACKET: DX 8.59428e-06 7.73486e-06 DU -0.00817582 0.00161119 DUDX -36.3059 -9.64538 14.3251 PRESSURE: 2720 -3494.76 -72.6884 -67.0387 -72.6884 -3526.4 -34.5107 -67.0387 -34.5107 -1881.81 GPRESSURE: 2720 -3506.62 -72.4405 -69.6537 -70.8331 -3537.61 -33.9184 -66.4955 -38.6995 -1891.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720 2600.3136 3633.0466 5652.6970 6.6670 -91945.8315 2946.5250 0.0000 0.0000 0.0000 -77106.5825 0.0000 -77106.5825 -77106.5825 0.0000 -2967.6571 -2978.4591 369451.9076 -2967.6571 -2978.4591 LINE MINIMIZER BRACKET: DX 8.59428e-06 7.73486e-07 DU -0.00817582 3.43783e-06 DUDX -36.3059 -9.64538 -7.24766 PRESSURE: 2721 -3494.78 -72.688 -67.0381 -72.688 -3526.41 -34.5102 -67.0381 -34.5102 -1881.82 GPRESSURE: 2721 -3506.62 -72.4403 -69.6543 -70.8329 -3537.62 -33.9181 -66.4956 -38.6977 -1891.15 ENERGY: 2721 2600.3160 3633.0461 5652.6970 6.6670 -91945.8328 2946.5243 0.0000 0.0000 0.0000 -77106.5825 0.0000 -77106.5825 -77106.5825 0.0000 -2967.6703 -2978.4635 369451.9076 -2967.6703 -2978.4635 LINE MINIMIZER REDUCING GRADIENT FROM 5405.87 TO 5.40587 PRESSURE: 2722 -3489.4 -72.2548 -71.0102 -72.2548 -3523.57 -32.9658 -71.0102 -32.9658 -1876.96 GPRESSURE: 2722 -3501.57 -71.6778 -71.7103 -70.3976 -3533.9 -32.8215 -68.9467 -38.1201 -1885.85 ENERGY: 2722 2599.9174 3633.2824 5652.6812 6.6694 -91948.0883 2947.1351 0.0000 0.0000 0.0000 -77108.4029 0.0000 -77108.4029 -77108.4029 0.0000 -2963.3068 -2973.7729 369451.9076 -2963.3068 -2973.7729 PRESSURE: 2723 -3485.19 -71.8304 -74.9771 -71.8304 -3521.82 -31.3428 -74.9771 -31.3428 -1873.22 GPRESSURE: 2723 -3496.74 -70.9309 -73.7731 -69.9705 -3530.28 -31.703 -71.4065 -37.5137 -1880.75 ENERGY: 2723 2600.6737 3633.8393 5652.6746 6.6745 -91950.4672 2947.8484 0.0000 0.0000 0.0000 -77108.7568 0.0000 -77108.7568 -77108.7568 0.0000 -2960.0757 -2969.2569 369451.9076 -2960.0757 -2969.2569 PRESSURE: 2724 -3480.11 -71.044 -82.7762 -71.044 -3521.55 -27.9615 -82.7762 -27.9615 -1868.63 GPRESSURE: 2724 -3487.53 -69.5231 -77.7754 -69.1744 -3523.3 -29.4839 -76.2295 -36.2981 -1870.66 ENERGY: 2724 2605.6610 3635.9148 5652.6889 6.6927 -91955.3709 2949.6003 0.0000 0.0000 0.0000 -77104.8131 0.0000 -77104.8131 -77104.8131 0.0000 -2956.7644 -2960.4956 369451.9076 -2956.7644 -2960.4956 LINE MINIMIZER BRACKET: DX 0.000489704 0.000979408 DU -0.353901 3.94372 DUDX -2263.64 891.018 7253.39 PRESSURE: 2725 -3486.26 -71.9337 -73.8804 -71.9337 -3522.18 -31.7685 -73.8804 -31.7685 -1874.18 GPRESSURE: 2725 -3498.08 -71.1213 -73.2021 -70.0763 -3531.27 -31.9836 -70.7255 -37.6556 -1882.18 ENERGY: 2725 2600.3494 3633.6535 5652.6755 6.6728 -91949.8160 2947.6410 0.0000 0.0000 0.0000 -77108.8239 0.0000 -77108.8239 -77108.8239 0.0000 -2960.8736 -2970.5066 369451.9076 -2960.8736 -2970.5066 LINE MINIMIZER BRACKET: DX 0.000354507 0.000135197 DU -0.421005 0.0671048 DUDX -2263.64 18.4667 891.018 PRESSURE: 2726 -3486.53 -71.9631 -73.6049 -71.9631 -3522.27 -31.8909 -73.6049 -31.8909 -1874.43 GPRESSURE: 2726 -3498.41 -71.1722 -73.0636 -70.1054 -3531.5 -32.0674 -70.5589 -37.7033 -1882.54 ENERGY: 2726 2600.2789 3633.6088 5652.6758 6.6724 -91949.6290 2947.5879 0.0000 0.0000 0.0000 -77108.8051 0.0000 -77108.8051 -77108.8051 0.0000 -2961.0783 -2970.8169 369451.9076 -2961.0783 -2970.8169 LINE MINIMIZER BRACKET: DX 3.54507e-05 0.000135197 DU -0.0188306 0.0671048 DUDX -210.241 18.4667 891.018 PRESSURE: 2727 -3486.29 -71.9373 -73.8536 -71.9373 -3522.2 -31.7807 -73.8536 -31.7807 -1874.21 GPRESSURE: 2727 -3498.11 -71.1273 -73.1889 -70.08 -3531.29 -31.9922 -70.7096 -37.6604 -1882.22 ENERGY: 2727 2600.3421 3633.6489 5652.6755 6.6728 -91949.8006 2947.6356 0.0000 0.0000 0.0000 -77108.8256 0.0000 -77108.8256 -77108.8256 0.0000 -2960.8972 -2970.5410 369451.9076 -2960.8972 -2970.5410 LINE MINIMIZER BRACKET: DX 3.19056e-05 3.54507e-06 DU -0.0205375 0.00170692 DUDX -210.241 -4.40164 18.4667 LINE MINIMIZER REDUCING GRADIENT FROM 5061.63 TO 5.06163 PRESSURE: 2728 -3495.98 -72.3228 -73.2904 -72.3228 -3528.77 -32.275 -73.2904 -32.275 -1879.81 GPRESSURE: 2728 -3499.74 -71.5319 -71.7421 -70.2959 -3531.26 -32.5323 -69.4871 -38.0827 -1881.82 ENERGY: 2728 2602.6695 3634.1922 5652.6411 6.6821 -91955.2693 2948.2807 0.0000 0.0000 0.0000 -77110.8036 0.0000 -77110.8036 -77110.8036 0.0000 -2968.1877 -2970.9418 369451.9076 -2968.1877 -2970.9418 PRESSURE: 2729 -3506.59 -72.6857 -72.6723 -72.6857 -3536.2 -32.7492 -72.6723 -32.7492 -1886.3 GPRESSURE: 2729 -3501.36 -71.8968 -70.2405 -70.4756 -3531.14 -33.1066 -68.2203 -38.531 -1881.43 ENERGY: 2729 2605.8834 3635.0588 5652.6174 6.6971 -91960.6994 2949.0212 0.0000 0.0000 0.0000 -77111.4214 0.0000 -77111.4214 -77111.4214 0.0000 -2976.3648 -2971.3097 369451.9076 -2976.3648 -2971.3097 PRESSURE: 2730 -3530.73 -73.6302 -71.3827 -73.6302 -3554.07 -33.667 -71.3827 -33.667 -1902.08 GPRESSURE: 2730 -3504.76 -72.8038 -67.1784 -70.9907 -3531.02 -34.3699 -65.64 -39.5241 -1880.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730 2614.9797 3637.7612 5652.6024 6.7439 -91971.6924 2950.8049 0.0000 0.0000 0.0000 -77108.8003 0.0000 -77108.8003 -77108.8003 0.0000 -2995.6276 -2972.1794 369451.9076 -2995.6276 -2972.1794 LINE MINIMIZER BRACKET: DX 0.000503696 0.00100739 DU -0.6178 2.62115 DUDX -2535.67 1.55805 5122.73 PRESSURE: 2731 -3505.48 -72.6385 -72.7297 -72.6385 -3535.41 -32.7099 -72.7297 -32.7099 -1885.59 GPRESSURE: 2731 -3501.19 -71.8499 -70.3843 -70.4484 -3531.14 -33.0529 -68.3426 -38.4927 -1881.44 ENERGY: 2731 2605.5221 3634.9576 5652.6193 6.6954 -91960.1446 2948.9427 0.0000 0.0000 0.0000 -77111.4074 0.0000 -77111.4074 -77111.4074 0.0000 -2975.4931 -2971.2603 369451.9076 -2975.4931 -2971.2603 LINE MINIMIZER BRACKET: DX 5.03696e-05 0.00100739 DU -0.0139705 2.62115 DUDX -252.65 1.55805 5122.73 PRESSURE: 2732 -3506.47 -72.6778 -72.673 -72.6778 -3536.12 -32.7457 -72.673 -32.7457 -1886.24 GPRESSURE: 2732 -3501.34 -71.889 -70.2499 -70.4696 -3531.14 -33.1013 -68.2273 -38.5273 -1881.43 ENERGY: 2732 2605.8469 3635.0486 5652.6176 6.6969 -91960.6433 2949.0133 0.0000 0.0000 0.0000 -77111.4200 0.0000 -77111.4200 -77111.4200 0.0000 -2976.2766 -2971.3039 369451.9076 -2976.2766 -2971.3039 LINE MINIMIZER BRACKET: DX 5.03696e-06 0.00100739 DU -0.00138827 2.62115 DUDX -23.8948 1.55805 5122.73 PRESSURE: 2733 -3506.58 -72.6831 -72.6698 -72.6831 -3536.2 -32.75 -72.6698 -32.75 -1886.3 GPRESSURE: 2733 -3501.36 -71.8942 -70.2389 -70.4732 -3531.15 -33.1073 -68.2184 -38.5318 -1881.43 ENERGY: 2733 2605.8798 3635.0578 5652.6174 6.6971 -91960.6960 2949.0204 0.0000 0.0000 0.0000 -77111.4235 0.0000 -77111.4235 -77111.4235 0.0000 -2976.3583 -2971.3115 369451.9076 -2976.3583 -2971.3115 LINE MINIMIZER BRACKET: DX 4.53326e-06 5.03696e-07 DU -0.00349205 0.00210378 DUDX -23.8948 -0.990014 1.55805 LINE MINIMIZER REDUCING GRADIENT FROM 3899.59 TO 3.89959 PRESSURE: 2734 -3508.14 -73.6055 -70.5111 -73.6055 -3537.74 -34.4333 -70.5111 -34.4333 -1887.27 GPRESSURE: 2734 -3503.08 -72.8904 -68.8015 -71.4555 -3533.84 -34.164 -67.2492 -39.075 -1882.31 ENERGY: 2734 2605.7211 3634.5924 5652.5815 6.7129 -91962.4757 2949.7798 0.0000 0.0000 0.0000 -77113.0880 0.0000 -77113.0880 -77113.0880 0.0000 -2977.7206 -2973.0751 369451.9076 -2977.7206 -2973.0751 PRESSURE: 2735 -3510.54 -74.5675 -68.3205 -74.5675 -3540.12 -36.1303 -68.3205 -36.1303 -1888.92 GPRESSURE: 2735 -3504.91 -73.9308 -67.3296 -72.472 -3536.63 -35.2666 -66.2493 -39.6586 -1883.18 ENERGY: 2735 2606.2931 3634.3725 5652.5525 6.7324 -91964.3092 2950.6109 0.0000 0.0000 0.0000 -77113.7479 0.0000 -77113.7479 -77113.7479 0.0000 -2979.8610 -2974.9072 369451.9076 -2979.8610 -2974.9072 PRESSURE: 2736 -3517.66 -76.5042 -63.8146 -76.5042 -3547.21 -39.3104 -63.8146 -39.3104 -1894.53 GPRESSURE: 2736 -3508.73 -76.0152 -64.2385 -74.5003 -3542.35 -37.3479 -64.1315 -40.6953 -1885.23 ENERGY: 2736 2609.6334 3634.6695 5652.5153 6.7823 -91968.1389 2952.4990 0.0000 0.0000 0.0000 -77112.0394 0.0000 -77112.0394 -77112.0394 0.0000 -2986.4705 -2978.7691 369451.9076 -2986.4705 -2978.7691 LINE MINIMIZER BRACKET: DX 0.000567607 0.00113521 DU -0.659829 1.70851 DUDX -2098.45 -291.01 3350.36 PRESSURE: 2737 -3511.13 -74.7651 -67.8531 -74.7651 -3540.73 -36.4607 -67.8531 -36.4607 -1889.4 GPRESSURE: 2737 -3505.29 -74.1431 -67.0062 -72.6814 -3537.24 -35.4826 -66.0217 -39.7695 -1883.43 ENERGY: 2737 2606.4953 3634.3579 5652.5475 6.7367 -91964.7187 2950.7860 0.0000 0.0000 0.0000 -77113.7952 0.0000 -77113.7952 -77113.7952 0.0000 -2980.4202 -2975.3195 369451.9076 -2980.4202 -2975.3195 LINE MINIMIZER BRACKET: DX 0.000113521 0.00102169 DU -0.0473707 1.75588 DUDX -291.01 71.3372 3350.36 PRESSURE: 2738 -3511.06 -74.7447 -67.9012 -74.7447 -3540.66 -36.431 -67.9012 -36.431 -1889.35 GPRESSURE: 2738 -3505.25 -74.1213 -67.0392 -72.6596 -3537.17 -35.4639 -66.0459 -39.7613 -1883.4 ENERGY: 2738 2606.4738 3634.3589 5652.5480 6.7363 -91964.6743 2950.7683 0.0000 0.0000 0.0000 -77113.7890 0.0000 -77113.7890 -77113.7890 0.0000 -2980.3595 -2975.2748 369451.9076 -2980.3595 -2975.2748 LINE MINIMIZER BRACKET: DX 1.13521e-05 0.00102169 DU -0.00620067 1.75588 DUDX 35.0687 71.3372 3350.36 PRESSURE: 2739 -3511.13 -74.7651 -67.8531 -74.7651 -3540.73 -36.4607 -67.8531 -36.4607 -1889.4 GPRESSURE: 2739 -3505.29 -74.1431 -67.0062 -72.6814 -3537.24 -35.4826 -66.0217 -39.7695 -1883.43 ENERGY: 2739 2606.4953 3634.3579 5652.5475 6.7367 -91964.7187 2950.7860 0.0000 0.0000 0.0000 -77113.7952 0.0000 -77113.7952 -77113.7952 0.0000 -2980.4202 -2975.3195 369451.9076 -2980.4202 -2975.3195 LINE MINIMIZER REDUCING GRADIENT FROM 4973.86 TO 4.97386 PRESSURE: 2740 -3504.43 -75.1627 -69.836 -75.1627 -3536.62 -35.0331 -69.836 -35.0331 -1883.6 GPRESSURE: 2740 -3503.31 -74.5032 -68.5628 -73.9099 -3536.38 -33.9081 -68.9226 -37.0484 -1881.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740 2604.3512 3633.3020 5652.5156 6.7504 -91964.2872 2951.7446 0.0000 0.0000 0.0000 -77115.6233 0.0000 -77115.6233 -77115.6233 0.0000 -2974.8855 -2973.6320 369451.9076 -2974.8855 -2973.6320 PRESSURE: 2741 -3498.66 -75.5627 -71.8052 -75.5627 -3533.48 -33.6042 -71.8052 -33.6042 -1878.68 GPRESSURE: 2741 -3501.34 -74.8608 -70.1206 -75.1348 -3535.56 -32.3585 -71.8185 -34.3512 -1878.98 ENERGY: 2741 2603.1346 3632.5342 5652.4916 6.7660 -91963.8528 2952.7967 0.0000 0.0000 0.0000 -77116.1297 0.0000 -77116.1297 -77116.1297 0.0000 -2970.2760 -2971.9610 369451.9076 -2970.2760 -2971.9610 PRESSURE: 2742 -3490.11 -76.2743 -75.6452 -76.2743 -3530.35 -30.6345 -75.6452 -30.6345 -1871.64 GPRESSURE: 2742 -3497.68 -75.4698 -73.1492 -77.4641 -3534.25 -29.2379 -77.5499 -28.927 -1874.68 ENERGY: 2742 2603.4962 3631.8624 5652.4671 6.8030 -91963.1745 2955.1966 0.0000 0.0000 0.0000 -77113.3493 0.0000 -77113.3493 -77113.3493 0.0000 -2964.0353 -2968.8718 369451.9076 -2964.0353 -2968.8718 LINE MINIMIZER BRACKET: DX 0.000492319 0.000984639 DU -0.506381 2.78043 DUDX -2386.05 215.105 5472.5 PRESSURE: 2743 -3499.17 -75.5305 -71.5962 -75.5305 -3533.73 -33.7514 -71.5962 -33.7514 -1879.12 GPRESSURE: 2743 -3501.51 -74.8328 -69.9526 -75.0191 -3535.62 -32.5169 -71.5164 -34.6251 -1879.19 ENERGY: 2743 2603.2144 3632.5981 5652.4937 6.7643 -91963.8762 2952.6872 0.0000 0.0000 0.0000 -77116.1186 0.0000 -77116.1186 -77116.1186 0.0000 -2970.6743 -2972.1062 369451.9076 -2970.6743 -2972.1062 LINE MINIMIZER BRACKET: DX 4.92319e-05 0.000984639 DU -0.0111321 2.78043 DUDX -45.6655 215.105 5472.5 PRESSURE: 2744 -3498.79 -75.562 -71.7575 -75.562 -3533.53 -33.6427 -71.7575 -33.6427 -1878.78 GPRESSURE: 2744 -3501.39 -74.8612 -70.083 -75.1144 -3535.56 -32.3999 -71.7478 -34.4202 -1879.02 ENERGY: 2744 2603.1532 3632.5495 5652.4921 6.7656 -91963.8545 2952.7699 0.0000 0.0000 0.0000 -77116.1242 0.0000 -77116.1242 -77116.1242 0.0000 -2970.3681 -2971.9922 369451.9076 -2970.3681 -2971.9922 LINE MINIMIZER BRACKET: DX 1.20009e-05 0.000984639 DU -0.00550643 2.78043 DUDX 151.525 215.105 5472.5 PRESSURE: 2745 -3498.66 -75.5627 -71.8052 -75.5627 -3533.48 -33.6042 -71.8052 -33.6042 -1878.68 GPRESSURE: 2745 -3501.34 -74.8608 -70.1206 -75.1348 -3535.56 -32.3585 -71.8185 -34.3512 -1878.98 ENERGY: 2745 2603.1346 3632.5342 5652.4916 6.7660 -91963.8528 2952.7967 0.0000 0.0000 0.0000 -77116.1297 0.0000 -77116.1297 -77116.1297 0.0000 -2970.2760 -2971.9610 369451.9076 -2970.2760 -2971.9610 LINE MINIMIZER REDUCING GRADIENT FROM 4939.69 TO 4.93969 PRESSURE: 2746 -3498.12 -74.5006 -72.2795 -74.5006 -3535.73 -35.6288 -72.2795 -35.6288 -1876.07 GPRESSURE: 2746 -3500.33 -73.6574 -68.9971 -74.8354 -3536.33 -34.6228 -71.8291 -35.5657 -1876.85 ENERGY: 2746 2602.2745 3631.9898 5652.4718 6.7651 -91965.1008 2953.6583 0.0000 0.0000 0.0000 -77117.9413 0.0000 -77117.9413 -77117.9413 0.0000 -2969.9752 -2971.1723 369451.9076 -2969.9752 -2971.1723 PRESSURE: 2747 -3498.53 -73.4563 -72.7343 -73.4563 -3538.92 -37.6363 -72.7343 -37.6363 -1874.39 GPRESSURE: 2747 -3499.33 -72.471 -67.8576 -74.5506 -3537.06 -36.8838 -71.8226 -36.7758 -1874.75 ENERGY: 2747 2602.3246 3631.7493 5652.4602 6.7660 -91966.3333 2954.6150 0.0000 0.0000 0.0000 -77118.4181 0.0000 -77118.4181 -77118.4181 0.0000 -2970.6140 -2970.3811 369451.9076 -2970.6140 -2970.3811 PRESSURE: 2748 -3502.48 -71.2056 -73.6104 -71.2056 -3548.35 -41.6042 -73.6104 -41.6042 -1873.9 GPRESSURE: 2748 -3497.63 -69.9493 -65.5416 -73.8222 -3538.62 -41.4102 -71.8173 -39.1858 -1870.72 ENERGY: 2748 2605.1678 3632.1789 5652.4617 6.7732 -91968.9495 2956.8294 0.0000 0.0000 0.0000 -77115.5385 0.0000 -77115.5385 -77115.5385 0.0000 -2974.9101 -2968.9905 369451.9076 -2974.9101 -2968.9905 LINE MINIMIZER BRACKET: DX 0.000486817 0.000973634 DU -0.476874 2.87962 DUDX -2318.86 315.904 5639.95 PRESSURE: 2749 -3498.39 -73.5713 -72.6822 -73.5713 -3538.48 -37.3835 -72.6822 -37.3835 -1874.52 GPRESSURE: 2749 -3499.41 -72.6024 -68.0019 -74.5736 -3536.97 -36.5994 -71.8248 -36.6195 -1874.98 ENERGY: 2749 2602.2697 3631.7624 5652.4612 6.7657 -91966.1617 2954.4932 0.0000 0.0000 0.0000 -77118.4095 0.0000 -77118.4095 -77118.4095 0.0000 -2970.4628 -2970.4544 369451.9076 -2970.4628 -2970.4544 LINE MINIMIZER BRACKET: DX 5.93554e-05 0.000973634 DU -0.00862919 2.87962 DUDX -6.16351 315.904 5639.95 PRESSURE: 2750 -3498.47 -73.4958 -72.7102 -73.4958 -3538.75 -37.5416 -72.7102 -37.5416 -1874.42 GPRESSURE: 2750 -3499.35 -72.5163 -67.9007 -74.5581 -3537.02 -36.7786 -71.8168 -36.7134 -1874.81 TIMING: 2750 CPU: 381.85, 0.138291/step Wall: 381.85, 0.138291/step, 0.0480177 hours remaining, 2583.417969 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: 2750 2602.3043 3631.7533 5652.4606 6.7659 -91966.2626 2954.5731 0.0000 0.0000 0.0000 -77118.4055 0.0000 -77118.4055 -77118.4055 0.0000 -2970.5482 -2970.3939 369451.9076 -2970.5482 -2970.3939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 LINE MINIMIZER BRACKET: DX 2.03243e-05 0.000973634 DU -0.0126283 2.87962 DUDX 205.564 315.904 5639.95 WRITING COORDINATES TO DCD FILE AT STEP 2750 WRITING COORDINATES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2751 -3498.53 -73.4563 -72.7343 -73.4563 -3538.92 -37.6363 -72.7343 -37.6363 -1874.39 GPRESSURE: 2751 -3499.33 -72.4709 -67.8576 -74.5506 -3537.06 -36.8838 -71.8226 -36.7758 -1874.75 ENERGY: 2751 2602.3246 3631.7493 5652.4602 6.7660 -91966.3333 2954.6150 0.0000 0.0000 0.0000 -77118.4181 0.0000 -77118.4181 -77118.4181 0.0000 -2970.6140 -2970.3811 369451.9076 -2970.6140 -2970.3811 LINE MINIMIZER REDUCING GRADIENT FROM 4430.84 TO 4.43084 PRESSURE: 2752 -3502.38 -72.899 -70.8892 -72.899 -3543.16 -40.2808 -70.8892 -40.2808 -1877.35 GPRESSURE: 2752 -3496.76 -71.3673 -66.1653 -73.8571 -3536.9 -39.4861 -70.0939 -39.0138 -1872.99 ENERGY: 2752 2604.0393 3631.7413 5652.4684 6.7505 -91970.6984 2955.6054 0.0000 0.0000 0.0000 -77120.0935 0.0000 -77120.0935 -77120.0935 0.0000 -2974.2947 -2968.8832 369451.9076 -2974.2947 -2968.8832 PRESSURE: 2753 -3507.14 -72.2975 -68.9641 -72.2975 -3548.33 -42.9425 -68.9641 -42.9425 -1881.19 GPRESSURE: 2753 -3494.24 -70.205 -64.3897 -73.1022 -3536.77 -42.1102 -68.2942 -41.2806 -1871.29 ENERGY: 2753 2606.5790 3631.9745 5652.4846 6.7402 -91975.1022 2956.6821 0.0000 0.0000 0.0000 -77120.6416 0.0000 -77120.6416 -77120.6416 0.0000 -2978.8877 -2967.4314 369451.9076 -2978.8877 -2967.4314 PRESSURE: 2754 -3519.38 -71.2209 -64.9733 -71.2209 -3561.61 -48.264 -64.9733 -48.264 -1891.43 GPRESSURE: 2754 -3489.29 -67.957 -60.716 -71.6724 -3536.75 -47.3819 -64.593 -45.8358 -1867.95 ENERGY: 2754 2614.1378 3633.1656 5652.5412 6.7352 -91984.0271 2959.1068 0.0000 0.0000 0.0000 -77118.3404 0.0000 -77118.3404 -77118.3404 0.0000 -2990.8052 -2964.6628 369451.9076 -2990.8052 -2964.6628 LINE MINIMIZER BRACKET: DX 0.000505614 0.00101123 DU -0.548093 2.3012 DUDX -2194.88 48.4188 4571.64 PRESSURE: 2755 -3506.64 -72.3448 -69.1579 -72.3448 -3547.76 -42.6622 -69.1579 -42.6622 -1880.78 GPRESSURE: 2755 -3494.5 -70.309 -64.5685 -73.1656 -3536.77 -41.8341 -68.4741 -41.0393 -1871.47 ENERGY: 2755 2606.2879 3631.9403 5652.4826 6.7410 -91974.6663 2956.5705 0.0000 0.0000 0.0000 -77120.6439 0.0000 -77120.6439 -77120.6439 0.0000 -2978.3940 -2967.5808 369451.9076 -2978.3940 -2967.5808 LINE MINIMIZER BRACKET: DX 0.000455053 5.05614e-05 DU -0.550398 0.00230524 DUDX -2194.88 -176.357 48.4188 PRESSURE: 2756 -3506.84 -72.3224 -69.0832 -72.3224 -3547.98 -42.7757 -69.0832 -42.7757 -1880.95 GPRESSURE: 2756 -3494.39 -70.2635 -64.4992 -73.1364 -3536.77 -41.9459 -68.4052 -41.1376 -1871.4 ENERGY: 2756 2606.4026 3631.9536 5652.4834 6.7407 -91974.8394 2956.6147 0.0000 0.0000 0.0000 -77120.6443 0.0000 -77120.6443 -77120.6443 0.0000 -2978.5890 -2967.5216 369451.9076 -2978.5890 -2967.5216 LINE MINIMIZER BRACKET: DX 2.00876e-05 3.04739e-05 DU -0.000420285 0.00272553 DUDX -176.357 -87.1122 48.4188 PRESSURE: 2757 -3506.92 -72.3161 -69.0526 -72.3161 -3548.07 -42.8209 -69.0526 -42.8209 -1881.01 GPRESSURE: 2757 -3494.37 -70.2495 -64.4712 -73.1277 -3536.77 -41.9902 -68.377 -41.177 -1871.38 ENERGY: 2757 2606.4458 3631.9587 5652.4837 6.7406 -91974.9093 2956.6313 0.0000 0.0000 0.0000 -77120.6492 0.0000 -77120.6492 -77120.6492 0.0000 -2978.6677 -2967.5046 369451.9076 -2978.6677 -2967.5046 LINE MINIMIZER BRACKET: DX 7.5181e-06 2.29558e-05 DU -0.00482576 0.00755129 DUDX -87.1122 -53.7012 48.4188 PRESSURE: 2758 -3506.95 -72.315 -69.0436 -72.315 -3548.1 -42.8345 -69.0436 -42.8345 -1881.03 GPRESSURE: 2758 -3494.36 -70.2458 -64.4629 -73.1257 -3536.77 -42.0035 -68.3687 -41.1889 -1871.37 ENERGY: 2758 2606.4591 3631.9603 5652.4838 6.7405 -91974.9299 2956.6364 0.0000 0.0000 0.0000 -77120.6498 0.0000 -77120.6498 -77120.6498 0.0000 -2978.6910 -2967.4986 369451.9076 -2978.6910 -2967.4986 LINE MINIMIZER BRACKET: DX 2.29558e-06 2.06602e-05 DU -0.000630622 0.00818191 DUDX -53.7012 -43.4889 48.4188 PRESSURE: 2759 -3506.96 -72.3153 -69.0343 -72.3153 -3548.12 -42.8433 -69.0343 -42.8433 -1881.04 GPRESSURE: 2759 -3494.34 -70.2436 -64.4542 -73.1255 -3536.77 -42.012 -68.36 -41.1963 -1871.36 ENERGY: 2759 2606.4710 3631.9617 5652.4839 6.7405 -91974.9457 2956.6410 0.0000 0.0000 0.0000 -77120.6476 0.0000 -77120.6476 -77120.6476 0.0000 -2978.7091 -2967.4904 369451.9076 -2978.7091 -2967.4904 LINE MINIMIZER BRACKET: DX 2.29558e-06 2.06602e-06 DU -0.000630622 0.00219943 DUDX -53.7012 -43.4889 -34.3103 PRESSURE: 2760 -3506.95 -72.315 -69.0436 -72.315 -3548.1 -42.8345 -69.0436 -42.8345 -1881.03 GPRESSURE: 2760 -3494.36 -70.2458 -64.4629 -73.1257 -3536.77 -42.0034 -68.3687 -41.1889 -1871.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760 2606.4591 3631.9603 5652.4838 6.7405 -91974.9299 2956.6364 0.0000 0.0000 0.0000 -77120.6498 0.0000 -77120.6498 -77120.6498 0.0000 -2978.6910 -2967.4986 369451.9076 -2978.6910 -2967.4986 LINE MINIMIZER REDUCING GRADIENT FROM 4225.96 TO 4.22596 PRESSURE: 2761 -3506.29 -72.7598 -68.5842 -72.7598 -3543.73 -41.2834 -68.5842 -41.2834 -1880.83 GPRESSURE: 2761 -3492.99 -69.8377 -65.8533 -73.4368 -3533.47 -40.4018 -69.3698 -39.3543 -1869.63 ENERGY: 2761 2607.0363 3631.9792 5652.5076 6.7269 -91977.9985 2957.4632 0.0000 0.0000 0.0000 -77122.2853 0.0000 -77122.2853 -77122.2853 0.0000 -2976.9496 -2965.3607 369451.9076 -2976.9496 -2965.3607 PRESSURE: 2762 -3506.56 -73.1824 -68.1151 -73.1824 -3540.17 -39.7858 -68.1151 -39.7858 -1881.45 GPRESSURE: 2762 -3491.78 -69.4036 -67.2385 -73.7139 -3530.17 -38.8567 -70.3787 -37.5883 -1867.97 ENERGY: 2762 2608.5205 3632.2784 5652.5394 6.7188 -91981.1069 2958.3652 0.0000 0.0000 0.0000 -77122.6846 0.0000 -77122.6846 -77122.6846 0.0000 -2976.0597 -2963.3069 369451.9076 -2976.0597 -2963.3069 PRESSURE: 2763 -3509.56 -73.9709 -67.0946 -73.9709 -3535.49 -36.6741 -67.0946 -36.6741 -1885.02 GPRESSURE: 2763 -3489.49 -68.4479 -69.943 -74.1822 -3523.66 -35.6871 -72.3625 -33.9866 -1864.73 ENERGY: 2763 2614.2146 3633.7173 5652.6271 6.7194 -91987.3065 2960.4042 0.0000 0.0000 0.0000 -77119.6239 0.0000 -77119.6239 -77119.6239 0.0000 -2976.6881 -2959.2943 369451.9076 -2976.6881 -2959.2943 LINE MINIMIZER BRACKET: DX 0.000531541 0.00106308 DU -0.39923 3.06071 DUDX -1880.35 471.227 5202.09 PRESSURE: 2764 -3506.44 -73.1043 -68.2228 -73.1043 -3540.8 -40.0629 -68.2228 -40.0629 -1881.25 GPRESSURE: 2764 -3492.01 -69.4911 -66.9882 -73.6654 -3530.82 -39.1423 -70.199 -37.9166 -1868.26 ENERGY: 2764 2608.1638 3632.1989 5652.5326 6.7199 -91980.5042 2958.1854 0.0000 0.0000 0.0000 -77122.7035 0.0000 -77122.7035 -77122.7035 0.0000 -2976.1646 -2963.6961 369451.9076 -2976.1646 -2963.6961 LINE MINIMIZER BRACKET: DX 0.000429081 0.00010246 DU -0.418199 0.018969 DUDX -1880.35 17.5836 471.227 PRESSURE: 2765 -3506.42 -73.0805 -68.244 -73.0805 -3541.08 -40.1796 -68.244 -40.1796 -1881.17 GPRESSURE: 2765 -3492.12 -69.5382 -66.8603 -73.6543 -3531.09 -39.2622 -70.1007 -38.0557 -1868.39 ENERGY: 2765 2608.0245 3632.1687 5652.5299 6.7205 -91980.2590 2958.1109 0.0000 0.0000 0.0000 -77122.7045 0.0000 -77122.7045 -77122.7045 0.0000 -2976.2250 -2963.8673 369451.9076 -2976.2250 -2963.8673 LINE MINIMIZER BRACKET: DX 0.000386173 4.29081e-05 DU -0.419178 0.000978105 DUDX -1880.35 -172.5 17.5836 PRESSURE: 2766 -3506.43 -73.0888 -68.238 -73.0888 -3540.96 -40.1236 -68.238 -40.1236 -1881.21 GPRESSURE: 2766 -3492.08 -69.5156 -66.9203 -73.6565 -3530.97 -39.2049 -70.1473 -37.9906 -1868.33 ENERGY: 2766 2608.0853 3632.1818 5652.5311 6.7202 -91980.3692 2958.1438 0.0000 0.0000 0.0000 -77122.7070 0.0000 -77122.7070 -77122.7070 0.0000 -2976.1997 -2963.7938 369451.9076 -2976.1997 -2963.7938 LINE MINIMIZER BRACKET: DX 1.89499e-05 2.39582e-05 DU -0.00251389 0.00349199 DUDX -172.5 -88.5328 17.5836 PRESSURE: 2767 -3506.43 -73.0895 -68.2299 -73.0895 -3540.93 -40.1111 -68.2299 -40.1111 -1881.21 GPRESSURE: 2767 -3492.06 -69.5088 -66.9281 -73.6558 -3530.94 -39.1917 -70.1514 -37.9757 -1868.32 ENERGY: 2767 2608.1000 3632.1850 5652.5314 6.7202 -91980.3906 2958.1516 0.0000 0.0000 0.0000 -77122.7025 0.0000 -77122.7025 -77122.7025 0.0000 -2976.1886 -2963.7711 369451.9076 -2976.1886 -2963.7711 LINE MINIMIZER BRACKET: DX 1.89499e-05 4.52669e-06 DU -0.00251389 0.00457815 DUDX -172.5 -88.5328 -68.4963 PRESSURE: 2768 -3506.43 -73.0888 -68.238 -73.0888 -3540.96 -40.1236 -68.238 -40.1236 -1881.21 GPRESSURE: 2768 -3492.08 -69.5156 -66.9203 -73.6565 -3530.97 -39.2049 -70.1473 -37.9906 -1868.33 ENERGY: 2768 2608.0853 3632.1818 5652.5311 6.7202 -91980.3692 2958.1438 0.0000 0.0000 0.0000 -77122.7070 0.0000 -77122.7070 -77122.7070 0.0000 -2976.1997 -2963.7938 369451.9076 -2976.1997 -2963.7938 LINE MINIMIZER REDUCING GRADIENT FROM 4336.43 TO 4.33643 PRESSURE: 2769 -3497.64 -73.634 -67.8095 -73.634 -3532.96 -40.5023 -67.8095 -40.5023 -1872.78 GPRESSURE: 2769 -3490.41 -69.4522 -67.2798 -74.3761 -3529.79 -40.093 -70.1287 -38.2945 -1865.03 ENERGY: 2769 2606.1958 3632.0381 5652.5524 6.7155 -91980.4951 2958.6387 0.0000 0.0000 0.0000 -77124.3546 0.0000 -77124.3546 -77124.3546 0.0000 -2967.7952 -2961.7426 369451.9076 -2967.7952 -2961.7426 PRESSURE: 2770 -3489.87 -74.2132 -67.4226 -74.2132 -3525.84 -40.8546 -67.4226 -40.8546 -1865.03 GPRESSURE: 2770 -3488.97 -69.4177 -67.6797 -75.1261 -3528.66 -40.9521 -70.1681 -38.5764 -1861.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770 2605.1326 3632.1910 5652.5809 6.7139 -91980.6555 2959.2095 0.0000 0.0000 0.0000 -77124.8276 0.0000 -77124.8276 -77124.8276 0.0000 -2960.2433 -2959.7525 369451.9076 -2960.2433 -2959.7525 PRESSURE: 2771 -3476.92 -75.3415 -66.3743 -75.3415 -3514.19 -41.6336 -66.3743 -41.6336 -1852.22 GPRESSURE: 2771 -3486.29 -69.2943 -68.2387 -76.5782 -3526.56 -42.7302 -70.0302 -39.2253 -1855.28 ENERGY: 2771 2605.4958 3633.3869 5652.6592 6.7195 -91981.1588 2960.5875 0.0000 0.0000 0.0000 -77122.3100 0.0000 -77122.3100 -77122.3100 0.0000 -2947.7767 -2956.0414 369451.9076 -2947.7767 -2956.0414 LINE MINIMIZER BRACKET: DX 0.000522324 0.00104465 DU -0.473046 2.51763 DUDX -2080.81 184.75 4752.97 PRESSURE: 2772 -3490.63 -74.1624 -67.4569 -74.1624 -3526.53 -40.8147 -67.4569 -40.8147 -1865.81 GPRESSURE: 2772 -3489.13 -69.4289 -67.6351 -75.0587 -3528.79 -40.8623 -70.1584 -38.5433 -1862.01 ENERGY: 2772 2605.2017 3632.1624 5652.5777 6.7139 -91980.6643 2959.1489 0.0000 0.0000 0.0000 -77124.8597 0.0000 -77124.8597 -77124.8597 0.0000 -2960.9878 -2959.9762 369451.9076 -2960.9878 -2959.9762 LINE MINIMIZER BRACKET: DX 0.000470091 5.22324e-05 DU -0.505129 0.0320831 DUDX -2080.81 -42.3804 184.75 PRESSURE: 2773 -3490.56 -74.1706 -67.4535 -74.1706 -3526.46 -40.8202 -67.4535 -40.8202 -1865.72 GPRESSURE: 2773 -3489.12 -69.4307 -67.6397 -75.0689 -3528.78 -40.873 -70.1594 -38.5483 -1861.96 ENERGY: 2773 2605.1944 3632.1651 5652.5780 6.7139 -91980.6637 2959.1550 0.0000 0.0000 0.0000 -77124.8574 0.0000 -77124.8574 -77124.8574 0.0000 -2960.9133 -2959.9542 369451.9076 -2960.9133 -2959.9542 LINE MINIMIZER BRACKET: DX 0.000470091 5.22324e-06 DU -0.505129 0.00235422 DUDX -2080.81 -42.3804 -19.6784 PRESSURE: 2774 -3490.63 -74.1624 -67.4569 -74.1624 -3526.53 -40.8147 -67.4569 -40.8147 -1865.81 GPRESSURE: 2774 -3489.13 -69.4289 -67.6351 -75.0587 -3528.79 -40.8623 -70.1584 -38.5433 -1862.01 ENERGY: 2774 2605.2017 3632.1624 5652.5777 6.7139 -91980.6643 2959.1489 0.0000 0.0000 0.0000 -77124.8597 0.0000 -77124.8597 -77124.8597 0.0000 -2960.9878 -2959.9762 369451.9076 -2960.9878 -2959.9762 LINE MINIMIZER REDUCING GRADIENT FROM 4019.99 TO 4.01999 PRESSURE: 2775 -3481.55 -74.7136 -67.807 -74.7136 -3520.84 -41.0383 -67.807 -41.0383 -1854.87 GPRESSURE: 2775 -3485.61 -69.9897 -67.4025 -75.3462 -3527.71 -41.9627 -69.0283 -39.2194 -1856.49 ENERGY: 2775 2603.5297 3632.1974 5652.5941 6.7147 -91981.4180 2959.8430 0.0000 0.0000 0.0000 -77126.5391 0.0000 -77126.5391 -77126.5391 0.0000 -2952.4233 -2956.6051 369451.9076 -2952.4233 -2956.6051 PRESSURE: 2776 -3473.26 -75.2686 -68.1609 -75.2686 -3516.03 -41.2969 -68.1609 -41.2969 -1844.69 GPRESSURE: 2776 -3482.11 -70.5435 -67.1677 -75.6302 -3526.74 -43.1012 -67.9084 -39.9367 -1851.02 ENERGY: 2776 2602.5113 3632.4682 5652.6175 6.7170 -91982.2223 2960.6074 0.0000 0.0000 0.0000 -77127.3008 0.0000 -77127.3008 -77127.3008 0.0000 -2944.6584 -2953.2906 369451.9076 -2944.6584 -2953.2906 PRESSURE: 2777 -3459.11 -76.377 -68.878 -76.377 -3508.68 -41.7602 -68.878 -41.7602 -1826.5 GPRESSURE: 2777 -3475.25 -71.6071 -66.6907 -76.1677 -3524.79 -45.3307 -65.6956 -41.3295 -1840.13 ENERGY: 2777 2602.4485 3633.7166 5652.6853 6.7258 -91983.8886 2962.3550 0.0000 0.0000 0.0000 -77125.9575 0.0000 -77125.9575 -77125.9575 0.0000 -2931.4280 -2946.7244 369451.9076 -2931.4280 -2946.7244 LINE MINIMIZER BRACKET: DX 0.000534937 0.00106987 DU -0.76167 1.34333 DUDX -2263.81 -498.862 3068.67 PRESSURE: 2778 -3471.04 -75.417 -68.2597 -75.417 -3514.83 -41.3656 -68.2597 -41.3656 -1841.96 GPRESSURE: 2778 -3481.12 -70.6879 -67.0981 -75.7002 -3526.5 -43.4173 -67.59 -40.1362 -1849.5 ENERGY: 2778 2602.3415 3632.5883 5652.6255 6.7179 -91982.4723 2960.8379 0.0000 0.0000 0.0000 -77127.3613 0.0000 -77127.3613 -77127.3613 0.0000 -2942.6091 -2952.3707 369451.9076 -2942.6091 -2952.3707 LINE MINIMIZER BRACKET: DX 0.000152104 0.00091777 DU -0.0604884 1.40382 DUDX -498.862 5.14077 3068.67 PRESSURE: 2779 -3471.26 -75.403 -68.2474 -75.403 -3514.93 -41.3584 -68.2474 -41.3584 -1842.23 GPRESSURE: 2779 -3481.21 -70.6749 -67.1025 -75.6935 -3526.51 -43.3858 -67.6196 -40.1158 -1849.65 ENERGY: 2779 2602.3561 3632.5754 5652.6246 6.7178 -91982.4422 2960.8146 0.0000 0.0000 0.0000 -77127.3537 0.0000 -77127.3537 -77127.3537 0.0000 -2942.8060 -2952.4575 369451.9076 -2942.8060 -2952.4575 LINE MINIMIZER BRACKET: DX 1.52104e-05 0.00091777 DU -0.00760951 1.40382 DUDX -45.2382 5.14077 3068.67 PRESSURE: 2780 -3471.07 -75.4148 -68.2571 -75.4148 -3514.84 -41.3655 -68.2571 -41.3655 -1841.99 GPRESSURE: 2780 -3481.13 -70.6858 -67.0973 -75.6988 -3526.5 -43.4146 -67.5918 -40.1347 -1849.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780 2602.3429 3632.5870 5652.6254 6.7179 -91982.4718 2960.8356 0.0000 0.0000 0.0000 -77127.3631 0.0000 -77127.3631 -77127.3631 0.0000 -2942.6315 -2952.3820 369451.9076 -2942.6315 -2952.3820 LINE MINIMIZER BRACKET: DX 1.36893e-05 1.52104e-06 DU -0.00941341 0.0018039 DUDX -45.2382 0.0979776 5.14077 LINE MINIMIZER REDUCING GRADIENT FROM 4885.43 TO 4.88543 PRESSURE: 2781 -3474.56 -74.69 -68.295 -74.69 -3514.13 -40.4619 -68.295 -40.4619 -1840.32 GPRESSURE: 2781 -3482.48 -70.3014 -67.8563 -74.7355 -3524 -43.0279 -67.2487 -39.6293 -1846.89 ENERGY: 2781 2602.9239 3633.5820 5652.6370 6.7275 -91986.8405 2961.9285 0.0000 0.0000 0.0000 -77129.0417 0.0000 -77129.0417 -77129.0417 0.0000 -2943.0015 -2951.1238 369451.9076 -2943.0015 -2951.1238 PRESSURE: 2782 -3479.02 -73.9294 -68.2984 -73.9294 -3514.37 -39.5325 -68.2984 -39.5325 -1839.48 GPRESSURE: 2782 -3483.89 -69.8793 -68.5778 -73.7282 -3521.53 -42.6043 -66.8901 -39.0989 -1844.24 ENERGY: 2782 2604.5066 3634.8557 5652.6562 6.7399 -91991.1903 2963.1143 0.0000 0.0000 0.0000 -77129.3176 0.0000 -77129.3176 -77129.3176 0.0000 -2944.2891 -2949.8863 369451.9076 -2944.2891 -2949.8863 PRESSURE: 2783 -3491.1 -72.2671 -68.209 -72.2671 -3517.93 -37.7667 -68.209 -37.7667 -1840.54 GPRESSURE: 2783 -3487.09 -68.8815 -69.9084 -71.5602 -3516.93 -41.8278 -66.1179 -38.1287 -1839.12 ENERGY: 2783 2610.6911 3638.2389 5652.7174 6.7733 -92000.0640 2965.7749 0.0000 0.0000 0.0000 -77125.8684 0.0000 -77125.8684 -77125.8684 0.0000 -2949.8569 -2947.7133 369451.9076 -2949.8569 -2947.7133 LINE MINIMIZER BRACKET: DX 0.000479008 0.000958017 DU -0.27588 3.44919 DUDX -2061.22 775.814 6504.47 PRESSURE: 2784 -3477.66 -74.1578 -68.2986 -74.1578 -3514.21 -39.7824 -68.2986 -39.7824 -1839.63 GPRESSURE: 2784 -3483.5 -70.0106 -68.3717 -74.0285 -3522.24 -42.7116 -66.9939 -39.236 -1844.99 ENERGY: 2784 2603.9498 3634.4616 5652.6499 6.7361 -91989.9495 2962.7644 0.0000 0.0000 0.0000 -77129.3877 0.0000 -77129.3877 -77129.3877 0.0000 -2943.8315 -2950.2462 369451.9076 -2943.8315 -2950.2462 LINE MINIMIZER BRACKET: DX 0.000341549 0.000137459 DU -0.34603 0.0701494 DUDX -2061.22 -39.9251 775.814 PRESSURE: 2785 -3477.82 -74.134 -68.2975 -74.134 -3514.24 -39.7559 -68.2975 -39.7559 -1839.62 GPRESSURE: 2785 -3483.57 -69.9963 -68.3915 -73.998 -3522.18 -42.6992 -66.9824 -39.2209 -1844.93 ENERGY: 2785 2604.0018 3634.5000 5652.6505 6.7364 -91990.0897 2962.7990 0.0000 0.0000 0.0000 -77129.4019 0.0000 -77129.4019 -77129.4019 0.0000 -2943.8906 -2950.2272 369451.9076 -2943.8906 -2950.2272 LINE MINIMIZER BRACKET: DX 1.37459e-05 0.000123713 DU -0.0141902 0.0843396 DUDX -39.9251 41.5263 775.814 PRESSURE: 2786 -3477.8 -74.1322 -68.2972 -74.1322 -3514.23 -39.7571 -68.2972 -39.7571 -1839.62 GPRESSURE: 2786 -3483.56 -69.9932 -68.389 -73.9969 -3522.18 -42.6991 -66.983 -39.221 -1844.93 ENERGY: 2786 2603.9965 3634.4962 5652.6504 6.7364 -91990.0718 2962.7956 0.0000 0.0000 0.0000 -77129.3967 0.0000 -77129.3967 -77129.3967 0.0000 -2943.8806 -2950.2251 369451.9076 -2943.8806 -2950.2251 LINE MINIMIZER BRACKET: DX 1.37459e-06 0.000123713 DU -0.0052214 0.0843396 DUDX 33.4041 41.5263 775.814 PRESSURE: 2787 -3477.82 -74.134 -68.2975 -74.134 -3514.24 -39.7559 -68.2975 -39.7559 -1839.62 GPRESSURE: 2787 -3483.57 -69.9963 -68.3915 -73.998 -3522.18 -42.6992 -66.9824 -39.2209 -1844.93 ENERGY: 2787 2604.0018 3634.5000 5652.6505 6.7364 -91990.0897 2962.7990 0.0000 0.0000 0.0000 -77129.4019 0.0000 -77129.4019 -77129.4019 0.0000 -2943.8906 -2950.2272 369451.9076 -2943.8906 -2950.2272 LINE MINIMIZER REDUCING GRADIENT FROM 4497.67 TO 4.49767 PRESSURE: 2788 -3481.34 -72.2175 -66.4934 -72.2175 -3517.16 -40.4039 -66.4934 -40.4039 -1843.89 GPRESSURE: 2788 -3482.36 -68.5994 -67.6795 -72.6749 -3521.55 -43.4937 -66.1337 -39.6085 -1845.58 ENERGY: 2788 2605.4298 3635.2941 5652.6263 6.7527 -91995.1588 2963.9207 0.0000 0.0000 0.0000 -77131.1352 0.0000 -77131.1352 -77131.1352 0.0000 -2947.4665 -2949.8313 369451.9076 -2947.4665 -2949.8313 PRESSURE: 2789 -3485.82 -70.3438 -64.6769 -70.3438 -3520.93 -41.0187 -64.6769 -41.0187 -1848.9 GPRESSURE: 2789 -3481.23 -67.2313 -66.9563 -71.378 -3520.9 -44.2591 -65.2863 -39.9757 -1846.18 ENERGY: 2789 2607.5343 3636.3234 5652.6098 6.7725 -92000.2299 2965.1286 0.0000 0.0000 0.0000 -77131.8613 0.0000 -77131.8613 -77131.8613 0.0000 -2951.8872 -2949.4362 369451.9076 -2951.8872 -2949.4362 PRESSURE: 2790 -3497.36 -66.6464 -60.8959 -66.6464 -3531.19 -42.1824 -60.8959 -42.1824 -1861.4 GPRESSURE: 2790 -3478.93 -64.4924 -65.3838 -68.7842 -3519.71 -45.7233 -63.5043 -40.6609 -1847.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790 2613.7766 3639.0886 5652.6005 6.8228 -92010.4315 2967.8123 0.0000 0.0000 0.0000 -77130.3307 0.0000 -77130.3307 -77130.3307 0.0000 -2963.3174 -2948.6917 369451.9076 -2963.3174 -2948.6917 LINE MINIMIZER BRACKET: DX 0.000495065 0.000990131 DU -0.726118 1.53063 DUDX -2509.33 -513.401 3517.74 PRESSURE: 2791 -3487.11 -69.8735 -64.202 -69.8735 -3522.06 -41.1619 -64.202 -41.1619 -1850.3 GPRESSURE: 2791 -3480.99 -66.8826 -66.757 -71.0477 -3520.79 -44.441 -65.0583 -40.0567 -1846.35 ENERGY: 2791 2608.1643 3636.6167 5652.6070 6.7780 -92001.5290 2965.4434 0.0000 0.0000 0.0000 -77131.9197 0.0000 -77131.9197 -77131.9197 0.0000 -2953.1570 -2949.3745 369451.9076 -2953.1570 -2949.3745 LINE MINIMIZER BRACKET: DX 0.000123425 0.000866706 DU -0.058349 1.58898 DUDX -513.401 -14.0493 3517.74 PRESSURE: 2792 -3488.04 -69.5489 -63.8686 -69.5489 -3522.83 -41.2678 -63.8686 -41.2678 -1851.28 GPRESSURE: 2792 -3480.8 -66.6461 -66.6144 -70.8234 -3520.66 -44.5726 -64.896 -40.118 -1846.43 ENERGY: 2792 2608.6319 3636.8314 5652.6052 6.7820 -92002.4110 2965.6677 0.0000 0.0000 0.0000 -77131.8927 0.0000 -77131.8927 -77131.8927 0.0000 -2954.0482 -2949.2990 369451.9076 -2954.0482 -2949.2990 LINE MINIMIZER BRACKET: DX 0.000123425 8.66706e-05 DU -0.058349 0.0269677 DUDX -513.401 -14.0493 337.002 PRESSURE: 2793 -3487.21 -69.8428 -64.1646 -69.8428 -3522.13 -41.1721 -64.1646 -41.1721 -1850.41 GPRESSURE: 2793 -3480.98 -66.8612 -66.7388 -71.0272 -3520.77 -44.4531 -65.0376 -40.0626 -1846.37 ENERGY: 2793 2608.2101 3636.6378 5652.6068 6.7784 -92001.6233 2965.4657 0.0000 0.0000 0.0000 -77131.9244 0.0000 -77131.9244 -77131.9244 0.0000 -2953.2512 -2949.3731 369451.9076 -2953.2512 -2949.3731 LINE MINIMIZER BRACKET: DX 8.66706e-06 7.80036e-05 DU -0.0047435 0.0317112 DUDX -14.0493 21.0261 337.002 PRESSURE: 2794 -3487.2 -69.8459 -64.1665 -69.8459 -3522.12 -41.171 -64.1665 -41.171 -1850.4 GPRESSURE: 2794 -3480.97 -66.8634 -66.7388 -71.0292 -3520.78 -44.4517 -65.0378 -40.0619 -1846.37 ENERGY: 2794 2608.2055 3636.6357 5652.6068 6.7784 -92001.6121 2965.4634 0.0000 0.0000 0.0000 -77131.9222 0.0000 -77131.9222 -77131.9222 0.0000 -2953.2399 -2949.3714 369451.9076 -2953.2399 -2949.3714 LINE MINIMIZER BRACKET: DX 8.66706e-07 7.80036e-05 DU -0.00219856 0.0317112 DUDX 17.5031 21.0261 337.002 PRESSURE: 2795 -3487.21 -69.8428 -64.1646 -69.8428 -3522.13 -41.1721 -64.1646 -41.1721 -1850.41 GPRESSURE: 2795 -3480.98 -66.8612 -66.7388 -71.0272 -3520.77 -44.4531 -65.0376 -40.0626 -1846.37 ENERGY: 2795 2608.2101 3636.6378 5652.6068 6.7784 -92001.6233 2965.4657 0.0000 0.0000 0.0000 -77131.9244 0.0000 -77131.9244 -77131.9244 0.0000 -2953.2512 -2949.3731 369451.9076 -2953.2512 -2949.3731 LINE MINIMIZER REDUCING GRADIENT FROM 4174.79 TO 4.17479 PRESSURE: 2796 -3481.82 -68.7125 -65.2639 -68.7125 -3522.31 -40.8299 -65.2639 -40.8299 -1848.67 GPRESSURE: 2796 -3477.81 -66.1778 -66.5057 -70.4363 -3522.67 -44.4827 -65.2968 -39.5029 -1847.52 ENERGY: 2796 2607.0276 3635.8135 5652.5630 6.7928 -92002.2756 2966.6170 0.0000 0.0000 0.0000 -77133.4616 0.0000 -77133.4616 -77133.4616 0.0000 -2950.9337 -2949.3328 369451.9076 -2950.9337 -2949.3328 PRESSURE: 2797 -3477.33 -67.6198 -66.4379 -67.6198 -3523.35 -40.4745 -66.4379 -40.4745 -1847.86 GPRESSURE: 2797 -3474.75 -65.5298 -66.3522 -69.882 -3524.65 -44.5038 -65.6524 -38.9436 -1848.86 ENERGY: 2797 2606.6012 3635.2063 5652.5251 6.8094 -92003.0307 2967.8483 0.0000 0.0000 0.0000 -77134.0404 0.0000 -77134.0404 -77134.0404 0.0000 -2949.5128 -2949.4188 369451.9076 -2949.5128 -2949.4188 PRESSURE: 2798 -3470.81 -65.3266 -68.7235 -65.3266 -3527.83 -39.7275 -68.7235 -39.7275 -1848.49 GPRESSURE: 2798 -3468.72 -64.1414 -66.0044 -68.6577 -3528.64 -44.5253 -66.3559 -37.818 -1851.59 ENERGY: 2798 2608.0267 3634.6441 5652.4664 6.8491 -92004.5437 2970.5604 0.0000 0.0000 0.0000 -77131.9970 0.0000 -77131.9970 -77131.9970 0.0000 -2949.0414 -2949.6498 369451.9076 -2949.0414 -2949.6498 LINE MINIMIZER BRACKET: DX 0.000510348 0.0010207 DU -0.578785 2.04343 DUDX -2136.19 -86.959 4056.73 PRESSURE: 2799 -3476.56 -67.4074 -66.6604 -67.4074 -3523.65 -40.4074 -66.6604 -40.4074 -1847.79 GPRESSURE: 2799 -3474.17 -65.4058 -66.3103 -69.7782 -3525.04 -44.5117 -65.7123 -38.8372 -1849.13 ENERGY: 2799 2606.6068 3635.1110 5652.5182 6.8129 -92003.1911 2968.1044 0.0000 0.0000 0.0000 -77134.0379 0.0000 -77134.0379 -77134.0379 0.0000 -2949.3332 -2949.4490 369451.9076 -2949.3332 -2949.4490 LINE MINIMIZER BRACKET: DX 0.000510348 0.00010207 DU -0.578785 0.00250789 DUDX -2136.19 -86.959 324.302 PRESSURE: 2800 -3477.04 -67.5379 -66.5183 -67.5379 -3523.46 -40.4456 -66.5183 -40.4456 -1847.83 GPRESSURE: 2800 -3474.54 -65.4823 -66.3293 -69.8422 -3524.8 -44.5035 -65.6691 -38.8997 -1848.96 TIMING: 2800 CPU: 388.839, 0.139782/step Wall: 388.839, 0.139782/step, 0.046594 hours remaining, 2583.910156 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: 2800 2606.5998 3635.1681 5652.5223 6.8108 -92003.0961 2967.9477 0.0000 0.0000 0.0000 -77134.0473 0.0000 -77134.0473 -77134.0473 0.0000 -2949.4421 -2949.4335 369451.9076 -2949.4421 -2949.4335 LINE MINIMIZER BRACKET: DX 3.97916e-05 6.2278e-05 DU -0.00693586 0.00944375 DUDX -86.959 73.2714 324.302 PRESSURE: 2801 -3477.07 -67.5487 -66.5092 -67.5487 -3523.44 -40.4459 -66.5092 -40.4459 -1847.83 GPRESSURE: 2801 -3474.56 -65.4876 -66.3351 -69.8463 -3524.77 -44.4997 -65.6698 -38.9022 -1848.95 ENERGY: 2801 2606.5997 3635.1737 5652.5227 6.8105 -92003.0829 2967.9330 0.0000 0.0000 0.0000 -77134.0433 0.0000 -77134.0433 -77134.0433 0.0000 -2949.4486 -2949.4276 369451.9076 -2949.4486 -2949.4276 LINE MINIMIZER BRACKET: DX 5.88826e-06 6.2278e-05 DU -0.00405687 0.00944375 DUDX 49.5 73.2714 324.302 PRESSURE: 2802 -3477.04 -67.5379 -66.5183 -67.5379 -3523.46 -40.4456 -66.5183 -40.4456 -1847.83 GPRESSURE: 2802 -3474.54 -65.4823 -66.3293 -69.8422 -3524.8 -44.5035 -65.6691 -38.8997 -1848.96 ENERGY: 2802 2606.5998 3635.1681 5652.5223 6.8108 -92003.0961 2967.9477 0.0000 0.0000 0.0000 -77134.0473 0.0000 -77134.0473 -77134.0473 0.0000 -2949.4421 -2949.4335 369451.9076 -2949.4421 -2949.4335 LINE MINIMIZER REDUCING GRADIENT FROM 4965.88 TO 4.96588 PRESSURE: 2803 -3478.51 -67.9797 -68.6554 -67.9797 -3523.18 -40.999 -68.6554 -40.999 -1844.42 GPRESSURE: 2803 -3478.36 -65.8323 -67.4183 -69.6728 -3525.36 -45.0412 -66.5222 -39.4911 -1848.61 ENERGY: 2803 2604.6448 3633.8987 5652.4835 6.8193 -92002.6653 2969.1383 0.0000 0.0000 0.0000 -77135.6808 0.0000 -77135.6808 -77135.6808 0.0000 -2948.7036 -2950.7740 369451.9076 -2948.7036 -2950.7740 PRESSURE: 2804 -3480.99 -68.405 -70.7437 -68.405 -3523.96 -41.52 -70.7437 -41.52 -1841.96 GPRESSURE: 2804 -3482.23 -66.1553 -68.4636 -69.4793 -3526.04 -45.5522 -67.3488 -40.0664 -1848.34 ENERGY: 2804 2603.5664 3632.9090 5652.4524 6.8294 -92002.2954 2970.4251 0.0000 0.0000 0.0000 -77136.1131 0.0000 -77136.1131 -77136.1131 0.0000 -2948.9728 -2952.2021 369451.9076 -2948.9728 -2952.2021 PRESSURE: 2805 -3488.97 -69.065 -74.8165 -69.065 -3528.45 -42.3776 -74.8165 -42.3776 -1839.78 GPRESSURE: 2805 -3490.17 -66.6038 -70.4964 -68.8845 -3527.5 -46.4163 -68.9769 -41.0818 -1847.88 ENERGY: 2805 2604.0603 3631.7693 5652.4137 6.8543 -92001.6116 2973.3021 0.0000 0.0000 0.0000 -77133.2119 0.0000 -77133.2119 -77133.2119 0.0000 -2952.3994 -2955.1852 369451.9076 -2952.3994 -2955.1852 LINE MINIMIZER BRACKET: DX 0.000461535 0.000923071 DU -0.432273 2.90117 DUDX -2279.44 426.817 5920.54 PRESSURE: 2806 -3480.52 -68.3495 -70.4169 -68.3495 -3523.79 -41.4416 -70.4169 -41.4416 -1842.27 GPRESSURE: 2806 -3481.61 -66.1155 -68.2994 -69.5201 -3525.94 -45.475 -67.2177 -39.977 -1848.36 ENERGY: 2806 2603.6772 3633.0454 5652.4567 6.8277 -92002.3461 2970.2172 0.0000 0.0000 0.0000 -77136.1218 0.0000 -77136.1218 -77136.1218 0.0000 -2948.8609 -2951.9692 369451.9076 -2948.8609 -2951.9692 LINE MINIMIZER BRACKET: DX 0.000389294 7.22418e-05 DU -0.441012 0.00873912 DUDX -2279.44 1.9458 426.817 LINE MINIMIZER REDUCING GRADIENT FROM 4133.93 TO 4.13393 PRESSURE: 2807 -3484.36 -69.0259 -68.4004 -69.0259 -3526.26 -43.0883 -68.4004 -43.0883 -1842.77 GPRESSURE: 2807 -3480.9 -66.4717 -67.6161 -69.3165 -3523.49 -46.392 -66.2435 -41.3209 -1844.93 ENERGY: 2807 2604.1475 3632.3759 5652.4217 6.8209 -92004.6742 2971.2382 0.0000 0.0000 0.0000 -77137.6700 0.0000 -77137.6700 -77137.6700 0.0000 -2951.1312 -2949.7745 369451.9076 -2951.1312 -2949.7745 PRESSURE: 2808 -3489.09 -69.802 -66.3234 -69.802 -3529.6 -44.6912 -66.3234 -44.6912 -1844.01 GPRESSURE: 2808 -3480.28 -66.9266 -66.8844 -69.2067 -3521.11 -47.282 -65.2379 -42.633 -1841.54 ENERGY: 2808 2605.3513 3631.9606 5652.3937 6.8163 -92007.0460 2972.3385 0.0000 0.0000 0.0000 -77138.1857 0.0000 -77138.1857 -77138.1857 0.0000 -2954.2294 -2947.6412 369451.9076 -2954.2294 -2947.6412 PRESSURE: 2809 -3500.87 -71.1828 -62.2868 -71.1828 -3538.94 -47.9329 -62.2868 -47.9329 -1848.75 GPRESSURE: 2809 -3479.02 -67.6551 -65.5654 -68.7844 -3516.59 -49.1213 -63.4105 -45.3422 -1834.89 ENERGY: 2809 2609.9671 3631.8910 5652.3592 6.8136 -92011.8685 2974.7887 0.0000 0.0000 0.0000 -77136.0489 0.0000 -77136.0489 -77136.0489 0.0000 -2962.8513 -2943.5017 369451.9076 -2962.8513 -2943.5017 LINE MINIMIZER BRACKET: DX 0.000507598 0.0010152 DU -0.515662 2.13673 DUDX -2040.24 63.1051 4311.71 PRESSURE: 2810 -3488.57 -69.7363 -66.547 -69.7363 -3529.22 -44.5361 -66.547 -44.5361 -1843.83 GPRESSURE: 2810 -3480.33 -66.8934 -66.9741 -69.2293 -3521.33 -47.1981 -65.3535 -42.5063 -1841.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810 2605.1979 3631.9907 5652.3962 6.8167 -92006.7981 2972.2248 0.0000 0.0000 0.0000 -77138.1718 0.0000 -77138.1718 -77138.1718 0.0000 -2953.8731 -2947.8418 369451.9076 -2953.8731 -2947.8418 LINE MINIMIZER BRACKET: DX 5.07598e-05 0.0010152 DU -0.0138316 2.13673 DUDX -147.688 63.1051 4311.71 PRESSURE: 2811 -3489.03 -69.7943 -66.3457 -69.7943 -3529.56 -44.6746 -66.3457 -44.6746 -1843.98 GPRESSURE: 2811 -3480.28 -66.9224 -66.8932 -69.2077 -3521.13 -47.2722 -65.2496 -42.6193 -1841.57 ENERGY: 2811 2605.3356 3631.9635 5652.3940 6.8164 -92007.0175 2972.3271 0.0000 0.0000 0.0000 -77138.1810 0.0000 -77138.1810 -77138.1810 0.0000 -2954.1894 -2947.6574 369451.9076 -2954.1894 -2947.6574 LINE MINIMIZER BRACKET: DX 5.07598e-06 0.0010152 DU -0.00467553 2.13673 DUDX 42.0445 63.1051 4311.71 PRESSURE: 2812 -3489.09 -69.802 -66.3234 -69.802 -3529.6 -44.6912 -66.3234 -44.6912 -1844.01 GPRESSURE: 2812 -3480.28 -66.9266 -66.8843 -69.2067 -3521.11 -47.282 -65.2379 -42.633 -1841.54 ENERGY: 2812 2605.3513 3631.9606 5652.3937 6.8163 -92007.0460 2972.3385 0.0000 0.0000 0.0000 -77138.1857 0.0000 -77138.1857 -77138.1857 0.0000 -2954.2294 -2947.6412 369451.9076 -2954.2294 -2947.6412 LINE MINIMIZER REDUCING GRADIENT FROM 4151.32 TO 4.15132 PRESSURE: 2813 -3489.96 -68.0723 -65.1093 -68.0723 -3532.09 -44.0629 -65.1093 -44.0629 -1848.01 GPRESSURE: 2813 -3475.86 -65.7141 -66.6421 -67.8573 -3518.8 -46.363 -66.0009 -41.5724 -1839.67 ENERGY: 2813 2607.2222 3631.8065 5652.3699 6.8042 -92011.5246 2973.6059 0.0000 0.0000 0.0000 -77139.7159 0.0000 -77139.7159 -77139.7159 0.0000 -2956.6887 -2944.7783 369451.9076 -2956.6887 -2944.7783 PRESSURE: 2814 -3491.76 -66.2557 -63.8495 -66.2557 -3535.45 -43.5114 -63.8495 -43.5114 -1852.79 GPRESSURE: 2814 -3471.57 -64.4358 -66.3604 -66.4417 -3516.54 -45.5337 -66.7311 -40.6132 -1837.86 ENERGY: 2814 2609.8495 3631.9108 5652.3540 6.7958 -92016.0490 2974.9543 0.0000 0.0000 0.0000 -77140.1847 0.0000 -77140.1847 -77140.1847 0.0000 -2959.9982 -2941.9916 369451.9076 -2959.9982 -2941.9916 PRESSURE: 2815 -3497.55 -62.6895 -61.3413 -62.6895 -3544.35 -42.2706 -61.3413 -42.2706 -1864.62 GPRESSURE: 2815 -3462.84 -62.0191 -65.8489 -63.7292 -3511.81 -43.7953 -68.2729 -38.6236 -1834.32 ENERGY: 2815 2617.3772 3632.8934 5652.3458 6.7900 -92024.9260 2977.9064 0.0000 0.0000 0.0000 -77137.6133 0.0000 -77137.6133 -77137.6133 0.0000 -2968.8398 -2936.3207 369451.9076 -2968.8398 -2936.3207 LINE MINIMIZER BRACKET: DX 0.000497755 0.000995509 DU -0.468786 2.57137 DUDX -1945.16 268.975 4735.03 PRESSURE: 2816 -3491.54 -66.4706 -63.9869 -66.4706 -3535.06 -43.5818 -63.9869 -43.5818 -1852.21 GPRESSURE: 2816 -3472.07 -64.5879 -66.3882 -66.6089 -3516.81 -45.6338 -66.646 -40.7276 -1838.05 ENERGY: 2816 2609.5203 3631.8865 5652.3554 6.7965 -92015.5581 2974.8004 0.0000 0.0000 0.0000 -77140.1990 0.0000 -77140.1990 -77140.1990 0.0000 -2959.6031 -2942.3114 369451.9076 -2959.6031 -2942.3114 LINE MINIMIZER BRACKET: DX 0.000442466 5.52882e-05 DU -0.483111 0.0143246 DUDX -1945.16 22.4002 268.975 PRESSURE: 2817 -3491.36 -66.6398 -64.1014 -66.6398 -3534.74 -43.6416 -64.1014 -43.6416 -1851.77 GPRESSURE: 2817 -3472.46 -64.7097 -66.416 -66.743 -3517.02 -45.7167 -66.5833 -40.8226 -1838.22 ENERGY: 2817 2609.2636 3631.8693 5652.3566 6.7972 -92015.1632 2974.6780 0.0000 0.0000 0.0000 -77140.1986 0.0000 -77140.1986 -77140.1986 0.0000 -2959.2920 -2942.5658 369451.9076 -2959.2920 -2942.5658 LINE MINIMIZER BRACKET: DX 4.42466e-05 5.52882e-05 DU -0.000452228 0.0143246 DUDX -174.553 22.4002 268.975 PRESSURE: 2818 -3491.48 -66.5286 -64.022 -66.5286 -3534.94 -43.6025 -64.022 -43.6025 -1852.06 GPRESSURE: 2818 -3472.21 -64.6294 -66.3938 -66.6551 -3516.88 -45.6621 -66.6207 -40.7605 -1838.11 ENERGY: 2818 2609.4315 3631.8803 5652.3558 6.7968 -92015.4218 2974.7583 0.0000 0.0000 0.0000 -77140.1991 0.0000 -77140.1991 -77140.1991 0.0000 -2959.4948 -2942.3978 369451.9076 -2959.4948 -2942.3978 LINE MINIMIZER BRACKET: DX 2.90549e-05 1.51917e-05 DU -0.000521449 6.92214e-05 DUDX -174.553 -45.1473 22.4002 PRESSURE: 2819 -3491.51 -66.4978 -64.0038 -66.4978 -3534.99 -43.5958 -64.0038 -43.5958 -1852.13 GPRESSURE: 2819 -3472.15 -64.6062 -66.3889 -66.6292 -3516.85 -45.6519 -66.6292 -40.7481 -1838.08 ENERGY: 2819 2609.4717 3631.8831 5652.3556 6.7967 -92015.4833 2974.7774 0.0000 0.0000 0.0000 -77140.1988 0.0000 -77140.1988 -77140.1988 0.0000 -2959.5435 -2942.3582 369451.9076 -2959.5435 -2942.3582 LINE MINIMIZER BRACKET: DX 2.90549e-05 6.89953e-06 DU -0.000521449 0.000285019 DUDX -174.553 -45.1473 -14.4899 PRESSURE: 2820 -3491.48 -66.5286 -64.022 -66.5286 -3534.94 -43.6025 -64.022 -43.6025 -1852.06 GPRESSURE: 2820 -3472.21 -64.6294 -66.3938 -66.6551 -3516.88 -45.6621 -66.6207 -40.7605 -1838.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820 2609.4315 3631.8803 5652.3558 6.7968 -92015.4218 2974.7583 0.0000 0.0000 0.0000 -77140.1991 0.0000 -77140.1991 -77140.1991 0.0000 -2959.4948 -2942.3978 369451.9076 -2959.4948 -2942.3978 LINE MINIMIZER REDUCING GRADIENT FROM 3936.05 TO 3.93605 PRESSURE: 2821 -3487.63 -65.0683 -65.7054 -65.0683 -3528.83 -42.9188 -65.7054 -42.9188 -1848.05 GPRESSURE: 2821 -3471.78 -63.5183 -67.0086 -65.2564 -3513.99 -45.3202 -68.0312 -40.1615 -1834.54 ENERGY: 2821 2609.3700 3631.9126 5652.3547 6.7907 -92018.0656 2976.0132 0.0000 0.0000 0.0000 -77141.6244 0.0000 -77141.6244 -77141.6244 0.0000 -2954.8371 -2940.1045 369451.9076 -2954.8371 -2940.1045 PRESSURE: 2822 -3484.62 -63.6788 -67.382 -63.6788 -3523.6 -42.1764 -67.382 -42.1764 -1844.76 GPRESSURE: 2822 -3471.46 -62.4968 -67.6351 -63.9349 -3511.24 -44.9336 -69.4543 -39.5269 -1831.02 ENERGY: 2822 2610.0492 3632.1974 5652.3607 6.7876 -92020.7635 2977.3447 0.0000 0.0000 0.0000 -77142.0237 0.0000 -77142.0237 -77142.0237 0.0000 -2950.9922 -2937.9062 369451.9076 -2950.9922 -2937.9062 PRESSURE: 2823 -3480.81 -60.5444 -70.7952 -60.5444 -3515.49 -40.7458 -70.7952 -40.7458 -1840.35 GPRESSURE: 2823 -3470.76 -60.1428 -68.9673 -60.974 -3505.83 -44.275 -72.4111 -38.3697 -1824.15 ENERGY: 2823 2613.6337 3633.5236 5652.3942 6.7904 -92026.1387 2980.2469 0.0000 0.0000 0.0000 -77139.5499 0.0000 -77139.5499 -77139.5499 0.0000 -2945.5482 -2933.5828 369451.9076 -2945.5482 -2933.5828 LINE MINIMIZER BRACKET: DX 0.000513853 0.00102771 DU -0.39932 2.47378 DUDX -1843.69 255.403 4480.32 PRESSURE: 2824 -3484.95 -63.8335 -67.1749 -63.8335 -3524.21 -42.2837 -67.1749 -42.2837 -1845.11 GPRESSURE: 2824 -3471.5 -62.6055 -67.5571 -64.0803 -3511.58 -44.9959 -69.2775 -39.6211 -1831.43 ENERGY: 2824 2609.9251 3632.1485 5652.3596 6.7879 -92020.4247 2977.1758 0.0000 0.0000 0.0000 -77142.0278 0.0000 -77142.0278 -77142.0278 0.0000 -2951.4214 -2938.1707 369451.9076 -2951.4214 -2938.1707 LINE MINIMIZER BRACKET: DX 0.0004503 6.35536e-05 DU -0.403457 0.0041366 DUDX -1843.69 -4.67855 255.403 PRESSURE: 2825 -3484.91 -63.8119 -67.1962 -63.8119 -3524.15 -42.2768 -67.1962 -42.2768 -1845.07 GPRESSURE: 2825 -3471.49 -62.5887 -67.5653 -64.0599 -3511.55 -44.9931 -69.2959 -39.6157 -1831.39 ENERGY: 2825 2609.9370 3632.1533 5652.3597 6.7878 -92020.4576 2977.1927 0.0000 0.0000 0.0000 -77142.0272 0.0000 -77142.0272 -77142.0272 0.0000 -2951.3770 -2938.1433 369451.9076 -2951.3770 -2938.1433 LINE MINIMIZER BRACKET: DX 0.0004503 6.35536e-06 DU -0.403457 0.000615874 DUDX -1843.69 -4.67855 21.3522 PRESSURE: 2826 -3484.94 -63.8317 -67.177 -63.8317 -3524.2 -42.2828 -67.177 -42.2828 -1845.1 GPRESSURE: 2826 -3471.5 -62.6041 -67.5579 -64.0785 -3511.58 -44.9955 -69.2793 -39.6204 -1831.43 ENERGY: 2826 2609.9263 3632.1490 5652.3596 6.7879 -92020.4281 2977.1775 0.0000 0.0000 0.0000 -77142.0278 0.0000 -77142.0278 -77142.0278 0.0000 -2951.4171 -2938.1680 369451.9076 -2951.4171 -2938.1680 LINE MINIMIZER BRACKET: DX 0.0004503 6.35536e-07 DU -0.403457 4.57205e-06 DUDX -1843.69 -4.67855 -2.07949 PRESSURE: 2827 -3484.95 -63.8335 -67.1749 -63.8335 -3524.21 -42.2837 -67.1749 -42.2837 -1845.11 GPRESSURE: 2827 -3471.5 -62.6055 -67.5571 -64.0803 -3511.58 -44.9959 -69.2775 -39.6211 -1831.43 ENERGY: 2827 2609.9251 3632.1485 5652.3596 6.7879 -92020.4247 2977.1758 0.0000 0.0000 0.0000 -77142.0278 0.0000 -77142.0278 -77142.0278 0.0000 -2951.4214 -2938.1707 369451.9076 -2951.4214 -2938.1707 LINE MINIMIZER REDUCING GRADIENT FROM 4286.22 TO 4.28622 PRESSURE: 2828 -3470.22 -63.9091 -66.3468 -63.9091 -3511.78 -42.6943 -66.3468 -42.6943 -1831.56 GPRESSURE: 2828 -3465.82 -61.9728 -65.4577 -62.9349 -3508.56 -45.2368 -67.1704 -40.2175 -1823.75 ENERGY: 2828 2607.8112 3632.0792 5652.3455 6.7871 -92021.0253 2978.4468 0.0000 0.0000 0.0000 -77143.5556 0.0000 -77143.5556 -77143.5556 0.0000 -2937.8522 -2932.7100 369451.9076 -2937.8522 -2932.7100 PRESSURE: 2829 -3456.32 -63.941 -65.4945 -63.941 -3500.26 -43.0872 -65.4945 -43.0872 -1818.8 GPRESSURE: 2829 -3460.14 -61.3126 -63.3343 -61.7617 -3505.63 -45.4647 -65.0548 -40.8013 -1816.13 ENERGY: 2829 2606.4347 3632.2348 5652.3379 6.7878 -92021.6519 2979.8009 0.0000 0.0000 0.0000 -77144.0558 0.0000 -77144.0558 -77144.0558 0.0000 -2925.1281 -2927.2980 369451.9076 -2925.1281 -2927.2980 PRESSURE: 2830 -3431.09 -63.905 -63.8178 -63.905 -3479.85 -43.9154 -63.8178 -43.9154 -1795.54 GPRESSURE: 2830 -3448.82 -59.9396 -59.132 -59.3537 -3499.91 -45.9772 -60.8729 -42.0385 -1800.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830 2605.9025 3633.2196 5652.3421 6.7934 -92022.9320 2982.7674 0.0000 0.0000 0.0000 -77141.9070 0.0000 -77141.9070 -77141.9070 0.0000 -2902.1590 -2916.5620 369451.9076 -2902.1590 -2916.5620 LINE MINIMIZER BRACKET: DX 0.000486034 0.000972067 DU -0.500188 2.14876 DUDX -2126.25 42.2679 4413.84 PRESSURE: 2831 -3457.65 -63.9427 -65.5747 -63.9427 -3501.36 -43.0364 -65.5747 -43.0364 -1820.04 GPRESSURE: 2831 -3460.69 -61.3816 -63.5413 -61.884 -3505.91 -45.4308 -65.2618 -40.7304 -1816.89 ENERGY: 2831 2606.5391 3632.2092 5652.3384 6.7876 -92021.5789 2979.6617 0.0000 0.0000 0.0000 -77144.0429 0.0000 -77144.0429 -77144.0429 0.0000 -2926.3529 -2927.8269 369451.9076 -2926.3529 -2927.8269 LINE MINIMIZER BRACKET: DX 4.86034e-05 0.000972067 DU -0.0128759 2.14876 DUDX -175.094 42.2679 4413.84 PRESSURE: 2832 -3456.46 -63.9467 -65.5024 -63.9467 -3500.36 -43.078 -65.5024 -43.078 -1818.93 GPRESSURE: 2832 -3460.2 -61.3254 -63.3546 -61.7801 -3505.65 -45.4575 -65.0757 -40.79 -1816.2 ENERGY: 2832 2606.4448 3632.2322 5652.3379 6.7878 -92021.6428 2979.7870 0.0000 0.0000 0.0000 -77144.0532 0.0000 -77144.0532 -77144.0532 0.0000 -2925.2483 -2927.3490 369451.9076 -2925.2483 -2927.3490 LINE MINIMIZER BRACKET: DX 4.86034e-06 0.000972067 DU -0.00263494 2.14876 DUDX 20.5191 42.2679 4413.84 PRESSURE: 2833 -3456.32 -63.941 -65.4945 -63.941 -3500.26 -43.0872 -65.4945 -43.0872 -1818.8 GPRESSURE: 2833 -3460.14 -61.3126 -63.3343 -61.7617 -3505.63 -45.4647 -65.0548 -40.8013 -1816.13 ENERGY: 2833 2606.4347 3632.2348 5652.3379 6.7878 -92021.6519 2979.8009 0.0000 0.0000 0.0000 -77144.0558 0.0000 -77144.0558 -77144.0558 0.0000 -2925.1281 -2927.2980 369451.9076 -2925.1281 -2927.2980 LINE MINIMIZER REDUCING GRADIENT FROM 4099.51 TO 4.09951 PRESSURE: 2834 -3447.06 -62.9368 -63.6105 -62.9368 -3491.72 -43.1015 -63.6105 -43.1015 -1810.52 GPRESSURE: 2834 -3455.68 -59.691 -61.7451 -60.5704 -3503.67 -44.8118 -64.096 -41.0719 -1812.58 ENERGY: 2834 2605.1164 3632.5110 5652.3086 6.7940 -92023.4759 2981.1874 0.0000 0.0000 0.0000 -77145.5584 0.0000 -77145.5584 -77145.5584 0.0000 -2916.4307 -2923.9754 369451.9076 -2916.4307 -2923.9754 PRESSURE: 2835 -3438.6 -61.8791 -61.7198 -61.8791 -3484.18 -43.1803 -61.7198 -43.1803 -1803.01 GPRESSURE: 2835 -3451.22 -58.0414 -60.1456 -59.3463 -3501.93 -44.2283 -63.1304 -41.4044 -1809.11 ENERGY: 2835 2604.4570 3632.9735 5652.2845 6.8019 -92025.3744 2982.6522 0.0000 0.0000 0.0000 -77146.2052 0.0000 -77146.2052 -77146.2052 0.0000 -2908.5953 -2920.7529 369451.9076 -2908.5953 -2920.7529 PRESSURE: 2836 -3423.96 -59.6048 -58.0059 -59.6048 -3471.43 -43.3183 -58.0059 -43.3183 -1790.24 GPRESSURE: 2836 -3442.21 -54.6508 -56.9954 -56.8025 -3498.4 -43.036 -61.2548 -42.0638 -1802.34 ENERGY: 2836 2605.1195 3634.4563 5652.2517 6.8229 -92029.1114 2985.8233 0.0000 0.0000 0.0000 -77144.6377 0.0000 -77144.6377 -77144.6377 0.0000 -2895.2115 -2914.3150 369451.9076 -2895.2115 -2914.3150 LINE MINIMIZER BRACKET: DX 0.000491409 0.000982819 DU -0.646849 1.56751 DUDX -2206.29 -307.724 3514.03 PRESSURE: 2837 -3436.98 -61.661 -61.3503 -61.661 -3482.77 -43.2004 -61.3503 -43.2004 -1801.61 GPRESSURE: 2837 -3450.31 -57.7074 -59.8333 -59.0982 -3501.59 -44.1137 -62.9458 -41.4763 -1808.43 ENERGY: 2837 2604.4043 3633.0883 5652.2803 6.8037 -92025.7540 2982.9547 0.0000 0.0000 0.0000 -77146.2228 0.0000 -77146.2228 -77146.2228 0.0000 -2907.1222 -2920.1117 369451.9076 -2907.1222 -2920.1117 LINE MINIMIZER BRACKET: DX 9.82819e-05 0.000884537 DU -0.0175101 1.58502 DUDX -307.724 72.7296 3514.03 PRESSURE: 2838 -3437.22 -61.6972 -61.4068 -61.6972 -3482.98 -43.1942 -61.4068 -43.1942 -1801.81 GPRESSURE: 2838 -3450.45 -57.7601 -59.8816 -59.1395 -3501.65 -44.1269 -62.9763 -41.4633 -1808.53 ENERGY: 2838 2604.4103 3633.0712 5652.2809 6.8035 -92025.7036 2982.9107 0.0000 0.0000 0.0000 -77146.2271 0.0000 -77146.2271 -77146.2271 0.0000 -2907.3385 -2920.2091 369451.9076 -2907.3385 -2920.2091 LINE MINIMIZER BRACKET: DX 8.40367e-05 1.42452e-05 DU -0.0218526 0.0043425 DUDX -307.724 17.5656 72.7296 PRESSURE: 2839 -3437.38 -61.7174 -61.4364 -61.7174 -3483.11 -43.1907 -61.4364 -43.1907 -1801.94 GPRESSURE: 2839 -3450.55 -57.7906 -59.9061 -59.1623 -3501.69 -44.1347 -62.9902 -41.4553 -1808.6 ENERGY: 2839 2604.4141 3633.0612 5652.2813 6.8033 -92025.6836 2982.8847 0.0000 0.0000 0.0000 -77146.2391 0.0000 -77146.2391 -77146.2391 0.0000 -2907.4768 -2920.2774 369451.9076 -2907.4768 -2920.2774 LINE MINIMIZER BRACKET: DX 7.5633e-05 8.40367e-06 DU -0.0338677 0.0120151 DUDX -307.724 -14.9914 17.5656 PRESSURE: 2840 -3437.36 -61.7151 -61.4342 -61.7151 -3483.1 -43.1912 -61.4342 -43.1912 -1801.92 GPRESSURE: 2840 -3450.54 -57.7875 -59.9046 -59.1598 -3501.68 -44.1341 -62.9896 -41.4562 -1808.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840 2604.4137 3633.0622 5652.2812 6.8033 -92025.6854 2982.8873 0.0000 0.0000 0.0000 -77146.2377 0.0000 -77146.2377 -77146.2377 0.0000 -2907.4627 -2920.2704 369451.9076 -2907.4627 -2920.2704 LINE MINIMIZER BRACKET: DX 7.5633e-05 8.40367e-07 DU -0.0338677 0.00140831 DUDX -307.724 -14.9914 -11.7378 PRESSURE: 2841 -3437.38 -61.7174 -61.4364 -61.7174 -3483.11 -43.1907 -61.4364 -43.1907 -1801.94 GPRESSURE: 2841 -3450.55 -57.7906 -59.9061 -59.1623 -3501.69 -44.1347 -62.9902 -41.4553 -1808.6 ENERGY: 2841 2604.4141 3633.0612 5652.2813 6.8033 -92025.6836 2982.8847 0.0000 0.0000 0.0000 -77146.2391 0.0000 -77146.2391 -77146.2391 0.0000 -2907.4768 -2920.2774 369451.9076 -2907.4768 -2920.2774 LINE MINIMIZER REDUCING GRADIENT FROM 5173.95 TO 5.17395 PRESSURE: 2842 -3441.07 -61.1524 -62.2789 -61.1524 -3481.59 -43.2965 -62.2789 -43.2965 -1801.37 GPRESSURE: 2842 -3452.79 -57.3242 -61.0149 -59.8471 -3498.66 -44.0886 -65.1133 -42.5148 -1808.13 ENERGY: 2842 2605.0035 3633.7070 5652.2538 6.8190 -92030.2147 2984.5241 0.0000 0.0000 0.0000 -77147.9072 0.0000 -77147.9072 -77147.9072 0.0000 -2908.0093 -2919.8587 369451.9076 -2908.0093 -2919.8587 PRESSURE: 2843 -3445.83 -60.5056 -63.1619 -60.5056 -3481.24 -43.4241 -63.1619 -43.4241 -1801.73 GPRESSURE: 2843 -3455.14 -56.8102 -62.1483 -60.4861 -3495.81 -44.0614 -67.2617 -43.5966 -1807.74 ENERGY: 2843 2606.3727 3634.5978 5652.2330 6.8383 -92034.8259 2986.2527 0.0000 0.0000 0.0000 -77148.5314 0.0000 -77148.5314 -77148.5314 0.0000 -2909.5981 -2919.5642 369451.9076 -2909.5981 -2919.5642 PRESSURE: 2844 -3458.27 -59.0973 -64.9222 -59.0973 -3483.48 -43.6486 -64.9222 -43.6486 -1805.14 GPRESSURE: 2844 -3459.86 -55.7677 -64.374 -61.735 -3490.13 -43.9696 -71.5106 -45.72 -1807.09 ENERGY: 2844 2611.4547 3637.1144 5652.2113 6.8877 -92043.9897 2989.9845 0.0000 0.0000 0.0000 -77146.3371 0.0000 -77146.3371 -77146.3371 0.0000 -2915.6292 -2919.0240 369451.9076 -2915.6292 -2919.0240 LINE MINIMIZER BRACKET: DX 0.000437642 0.000875283 DU -0.624176 2.19435 DUDX -2600.65 -20.8255 5171.13 PRESSURE: 2845 -3446.94 -60.3989 -63.3277 -60.3989 -3481.29 -43.4593 -63.3277 -43.4593 -1801.92 GPRESSURE: 2845 -3455.65 -56.7327 -62.3615 -60.6389 -3495.25 -44.0651 -67.6793 -43.8222 -1807.68 ENERGY: 2845 2606.7401 3634.8054 5652.2296 6.8426 -92035.7639 2986.6092 0.0000 0.0000 0.0000 -77148.5369 0.0000 -77148.5369 -77148.5369 0.0000 -2910.0489 -2919.5266 369451.9076 -2910.0489 -2919.5266 LINE MINIMIZER BRACKET: DX 8.75283e-05 0.000787755 DU -0.00549613 2.19985 DUDX -20.8255 496.095 5171.13 PRESSURE: 2846 -3446.45 -60.463 -63.2446 -60.463 -3481.28 -43.4453 -63.2446 -43.4453 -1801.81 GPRESSURE: 2846 -3455.43 -56.7836 -62.258 -60.5878 -3495.52 -44.0656 -67.485 -43.7232 -1807.69 ENERGY: 2846 2606.5732 3634.7121 5652.2311 6.8407 -92035.3507 2986.4505 0.0000 0.0000 0.0000 -77148.5432 0.0000 -77148.5432 -77148.5432 0.0000 -2909.8473 -2919.5466 369451.9076 -2909.8473 -2919.5466 LINE MINIMIZER BRACKET: DX 4.86812e-05 3.88471e-05 DU -0.0117423 0.00624622 DUDX -20.8255 266.754 496.095 PRESSURE: 2847 -3446.28 -60.4658 -63.2266 -60.4658 -3481.27 -43.4483 -63.2266 -43.4483 -1801.79 GPRESSURE: 2847 -3455.35 -56.7821 -62.2334 -60.5526 -3495.59 -44.0727 -67.4303 -43.6984 -1807.7 ENERGY: 2847 2606.5196 3634.6818 5652.2316 6.8401 -92035.2110 2986.3985 0.0000 0.0000 0.0000 -77148.5395 0.0000 -77148.5395 -77148.5395 0.0000 -2909.7786 -2919.5496 369451.9076 -2909.7786 -2919.5496 LINE MINIMIZER BRACKET: DX 1.27823e-05 3.88471e-05 DU -0.00367217 0.00624622 DUDX 191.258 266.754 496.095 PRESSURE: 2848 -3446.45 -60.463 -63.2446 -60.463 -3481.28 -43.4453 -63.2446 -43.4453 -1801.81 GPRESSURE: 2848 -3455.43 -56.7836 -62.258 -60.5878 -3495.52 -44.0656 -67.485 -43.7232 -1807.69 ENERGY: 2848 2606.5732 3634.7121 5652.2311 6.8407 -92035.3507 2986.4505 0.0000 0.0000 0.0000 -77148.5432 0.0000 -77148.5432 -77148.5432 0.0000 -2909.8473 -2919.5466 369451.9076 -2909.8473 -2919.5466 LINE MINIMIZER REDUCING GRADIENT FROM 4247.64 TO 4.24764 PRESSURE: 2849 -3449.57 -61.2564 -63.9005 -61.2564 -3488.1 -43.8118 -63.9005 -43.8118 -1803.93 GPRESSURE: 2849 -3454.92 -57.8652 -61.9825 -61.7187 -3495.37 -44.2678 -66.6981 -45.0925 -1807.12 ENERGY: 2849 2607.4762 3634.8200 5652.1853 6.8562 -92039.3045 2987.9132 0.0000 0.0000 0.0000 -77150.0535 0.0000 -77150.0535 -77150.0535 0.0000 -2913.8689 -2919.1368 369451.9076 -2913.8689 -2919.1368 PRESSURE: 2850 -3453.54 -62.0997 -64.5557 -62.0997 -3495.85 -44.1649 -64.5557 -44.1649 -1806.78 GPRESSURE: 2850 -3454.43 -59.0259 -61.6944 -62.9333 -3495.31 -44.446 -65.9018 -46.4265 -1806.53 TIMING: 2850 CPU: 395.854, 0.140314/step Wall: 395.854, 0.140314/step, 0.0448224 hours remaining, 2583.933594 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: 2850 2609.0773 3635.1529 5652.1465 6.8740 -92043.2484 2989.4441 0.0000 0.0000 0.0000 -77150.5537 0.0000 -77150.5537 -77150.5537 0.0000 -2918.7231 -2918.7567 369451.9076 -2918.7231 -2918.7567 PRESSURE: 2851 -3463.98 -63.6733 -66.0044 -63.6733 -3513.88 -44.9379 -66.0044 -44.9379 -1814.81 GPRESSURE: 2851 -3453.44 -61.3167 -61.2256 -65.3222 -3495.19 -44.8243 -64.4213 -49.1291 -1805.5 ENERGY: 2851 2614.3741 3636.4931 5652.0896 6.9169 -92051.0756 2992.7156 0.0000 0.0000 0.0000 -77148.4864 0.0000 -77148.4864 -77148.4864 0.0000 -2930.8937 -2918.0435 369451.9076 -2930.8937 -2918.0435 LINE MINIMIZER BRACKET: DX 0.000468017 0.000936034 DU -0.500154 2.0673 DUDX -2101.29 47.3008 4361.81 PRESSURE: 2852 -3453.11 -62.0169 -64.482 -62.0169 -3495.04 -44.1227 -64.482 -44.1227 -1806.46 GPRESSURE: 2852 -3454.48 -58.9092 -61.716 -62.8126 -3495.32 -44.422 -65.9727 -46.2867 -1806.59 ENERGY: 2852 2608.8858 3635.1095 5652.1501 6.8721 -92042.8571 2989.2879 0.0000 0.0000 0.0000 -77150.5518 0.0000 -77150.5518 -77150.5518 0.0000 -2918.2029 -2918.7959 369451.9076 -2918.2029 -2918.7959 LINE MINIMIZER BRACKET: DX 4.68017e-05 0.000936034 DU -0.00190501 2.0673 DUDX -167.648 47.3008 4361.81 PRESSURE: 2853 -3453.42 -62.074 -64.5334 -62.074 -3495.62 -44.1571 -64.5334 -44.1571 -1806.69 GPRESSURE: 2853 -3454.44 -58.9906 -61.6976 -62.8972 -3495.3 -44.4431 -65.9186 -46.3929 -1806.54 ENERGY: 2853 2609.0251 3635.1410 5652.1474 6.8735 -92043.1373 2989.4020 0.0000 0.0000 0.0000 -77150.5482 0.0000 -77150.5482 -77150.5482 0.0000 -2918.5762 -2918.7609 369451.9076 -2918.5762 -2918.7609 LINE MINIMIZER BRACKET: DX 1.25775e-05 0.000936034 DU -0.00546033 2.0673 DUDX -10.4478 47.3008 4361.81 PRESSURE: 2854 -3453.53 -62.0968 -64.5531 -62.0968 -3495.83 -44.1671 -64.5531 -44.1671 -1806.77 GPRESSURE: 2854 -3454.43 -59.0219 -61.6943 -62.9293 -3495.31 -44.4486 -65.9031 -46.4261 -1806.53 ENERGY: 2854 2609.0720 3635.1517 5652.1466 6.8740 -92043.2377 2989.4399 0.0000 0.0000 0.0000 -77150.5536 0.0000 -77150.5536 -77150.5536 0.0000 -2918.7089 -2918.7577 369451.9076 -2918.7089 -2918.7577 LINE MINIMIZER BRACKET: DX 1.25775e-06 0.000936034 DU -5.63053e-05 2.0673 DUDX 41.5545 47.3008 4361.81 PRESSURE: 2855 -3453.54 -62.0997 -64.5557 -62.0997 -3495.85 -44.1649 -64.5557 -44.1649 -1806.78 GPRESSURE: 2855 -3454.43 -59.0259 -61.6944 -62.9333 -3495.31 -44.446 -65.9018 -46.4265 -1806.53 ENERGY: 2855 2609.0773 3635.1529 5652.1465 6.8740 -92043.2484 2989.4441 0.0000 0.0000 0.0000 -77150.5537 0.0000 -77150.5537 -77150.5537 0.0000 -2918.7231 -2918.7567 369451.9076 -2918.7231 -2918.7567 LINE MINIMIZER REDUCING GRADIENT FROM 3943.95 TO 3.94395 PRESSURE: 2856 -3454.66 -61.6111 -64.072 -61.6111 -3500.26 -44.7574 -64.072 -44.7574 -1806.95 GPRESSURE: 2856 -3453.99 -58.6637 -61.1469 -61.8308 -3496.23 -43.9617 -63.9754 -46.9476 -1806.41 ENERGY: 2856 2608.1066 3634.6922 5652.0834 6.8804 -92044.3173 2990.5785 0.0000 0.0000 0.0000 -77151.9763 0.0000 -77151.9763 -77151.9763 0.0000 -2920.6240 -2918.8750 369451.9076 -2920.6240 -2918.8750 PRESSURE: 2857 -3456.44 -61.043 -63.6245 -61.043 -3505.43 -45.3122 -63.6245 -45.3122 -1807.82 GPRESSURE: 2857 -3453.51 -58.2483 -60.6311 -60.669 -3497.19 -43.4248 -62.0777 -47.4135 -1806.34 ENERGY: 2857 2607.8859 3634.4836 5652.0267 6.8882 -92045.3392 2991.7696 0.0000 0.0000 0.0000 -77152.2852 0.0000 -77152.2852 -77152.2852 0.0000 -2923.2318 -2919.0134 369451.9076 -2923.2318 -2919.0134 PRESSURE: 2858 -3462.38 -59.9076 -62.7302 -59.9076 -3518.35 -46.5317 -62.7302 -46.5317 -1811.63 GPRESSURE: 2858 -3452.78 -57.4811 -59.564 -58.4138 -3499.5 -42.4142 -58.2626 -48.4132 -1806.41 ENERGY: 2858 2609.6966 3634.8226 5651.9324 6.9076 -92047.4522 2994.3273 0.0000 0.0000 0.0000 -77149.7658 0.0000 -77149.7658 -77149.7658 0.0000 -2930.7859 -2919.5627 369451.9076 -2930.7859 -2919.5627 LINE MINIMIZER BRACKET: DX 0.000491818 0.000983635 DU -0.308912 2.5194 DUDX -1770.67 405.343 4773.17 PRESSURE: 2859 -3456.04 -61.1614 -63.7208 -61.1614 -3504.34 -45.1908 -63.7208 -45.1908 -1807.57 GPRESSURE: 2859 -3453.61 -58.3356 -60.7431 -60.9015 -3496.97 -43.5182 -62.4581 -47.3101 -1806.33 ENERGY: 2859 2607.8701 3634.5046 5652.0373 6.8865 -92045.1262 2991.5315 0.0000 0.0000 0.0000 -77152.2962 0.0000 -77152.2962 -77152.2962 0.0000 -2922.6477 -2918.9684 369451.9076 -2922.6477 -2918.9684 LINE MINIMIZER BRACKET: DX 0.000395366 9.64517e-05 DU -0.319939 0.0110271 DUDX -1770.67 -21.7557 405.343 PRESSURE: 2860 -3456.09 -61.1489 -63.7138 -61.1489 -3504.45 -45.2072 -63.7138 -45.2072 -1807.59 GPRESSURE: 2860 -3453.61 -58.3266 -60.7343 -60.8772 -3497 -43.5129 -62.4227 -47.3247 -1806.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860 2607.8703 3634.5021 5652.0362 6.8867 -92045.1523 2991.5552 0.0000 0.0000 0.0000 -77152.3018 0.0000 -77152.3018 -77152.3018 0.0000 -2922.7099 -2918.9778 369451.9076 -2922.7099 -2918.9778 LINE MINIMIZER BRACKET: DX 9.64517e-06 8.68065e-05 DU -0.00556233 0.0165894 DUDX -21.7557 20.8979 405.343 PRESSURE: 2861 -3456.08 -61.1517 -63.7156 -61.1517 -3504.44 -45.2063 -63.7156 -45.2063 -1807.59 GPRESSURE: 2861 -3453.61 -58.3289 -60.736 -60.8813 -3496.99 -43.5143 -62.4274 -47.324 -1806.33 ENERGY: 2861 2607.8703 3634.5023 5652.0363 6.8867 -92045.1485 2991.5528 0.0000 0.0000 0.0000 -77152.3000 0.0000 -77152.3000 -77152.3000 0.0000 -2922.7023 -2918.9755 369451.9076 -2922.7023 -2918.9755 LINE MINIMIZER BRACKET: DX 9.64517e-07 8.68065e-05 DU -0.00177978 0.0165894 DUDX 16.6312 20.8979 405.343 PRESSURE: 2862 -3456.09 -61.1489 -63.7138 -61.1489 -3504.45 -45.2072 -63.7138 -45.2072 -1807.59 GPRESSURE: 2862 -3453.61 -58.3266 -60.7343 -60.8772 -3497 -43.5129 -62.4227 -47.3247 -1806.33 ENERGY: 2862 2607.8703 3634.5021 5652.0362 6.8867 -92045.1523 2991.5552 0.0000 0.0000 0.0000 -77152.3018 0.0000 -77152.3018 -77152.3018 0.0000 -2922.7099 -2918.9778 369451.9076 -2922.7099 -2918.9778 LINE MINIMIZER REDUCING GRADIENT FROM 4152.25 TO 4.15225 PRESSURE: 2863 -3458.39 -60.017 -63.0728 -60.017 -3501.7 -45.9401 -63.0728 -45.9401 -1804.87 GPRESSURE: 2863 -3454.97 -57.3474 -61.6141 -59.9487 -3493.75 -43.1413 -62.7489 -47.1268 -1804.58 ENERGY: 2863 2606.3978 3634.0677 5651.9595 6.8819 -92045.6062 2992.5115 0.0000 0.0000 0.0000 -77153.7878 0.0000 -77153.7878 -77153.7878 0.0000 -2921.6544 -2917.7662 369451.9076 -2921.6544 -2917.7662 PRESSURE: 2864 -3461.61 -58.8874 -62.3741 -58.8874 -3499.74 -46.7147 -62.3741 -46.7147 -1802.82 GPRESSURE: 2864 -3456.51 -56.3948 -62.4225 -59.0462 -3490.55 -42.7903 -62.9891 -46.9537 -1802.85 ENERGY: 2864 2605.6292 3633.8503 5651.8893 6.8795 -92046.0942 2993.5302 0.0000 0.0000 0.0000 -77154.3157 0.0000 -77154.3157 -77154.3157 0.0000 -2921.3881 -2916.6347 369451.9076 -2921.3881 -2916.6347 PRESSURE: 2865 -3470.12 -56.5786 -61.092 -56.5786 -3498.13 -48.3363 -61.092 -48.3363 -1800.73 GPRESSURE: 2865 -3459.48 -54.5041 -64.0988 -57.242 -3484.22 -42.1161 -63.5374 -46.6318 -1799.42 ENERGY: 2865 2606.2105 3634.0661 5651.7687 6.8817 -92046.9551 2995.7605 0.0000 0.0000 0.0000 -77152.2676 0.0000 -77152.2676 -77152.2676 0.0000 -2922.9937 -2914.3721 369451.9076 -2922.9937 -2914.3721 LINE MINIMIZER BRACKET: DX 0.000476632 0.000953263 DU -0.527885 2.04809 DUDX -2075.93 7.2136 4197.49 PRESSURE: 2866 -3461.27 -59.0061 -62.4403 -59.0061 -3499.91 -46.6375 -62.4403 -46.6375 -1802.99 GPRESSURE: 2866 -3456.36 -56.4948 -62.339 -59.1423 -3490.88 -42.8279 -62.9624 -46.9713 -1803.02 ENERGY: 2866 2605.6743 3633.8623 5651.8960 6.8796 -92046.0538 2993.4255 0.0000 0.0000 0.0000 -77154.3161 0.0000 -77154.3161 -77154.3161 0.0000 -2921.3897 -2916.7548 369451.9076 -2921.3897 -2916.7548 LINE MINIMIZER BRACKET: DX 0.000428968 4.76632e-05 DU -0.528264 0.000378166 DUDX -2075.93 -201.592 7.2136 PRESSURE: 2867 -3461.42 -58.9538 -62.4069 -58.9538 -3499.83 -46.6809 -62.4069 -46.6809 -1802.91 GPRESSURE: 2867 -3456.42 -56.4506 -62.3775 -59.1011 -3490.73 -42.8165 -62.9741 -46.9695 -1802.94 ENERGY: 2867 2605.6517 3633.8563 5651.8928 6.8795 -92046.0719 2993.4758 0.0000 0.0000 0.0000 -77154.3158 0.0000 -77154.3158 -77154.3158 0.0000 -2921.3865 -2916.6954 369451.9076 -2921.3865 -2916.6954 LINE MINIMIZER BRACKET: DX 0.000428968 2.29291e-05 DU -0.528264 0.000329889 DUDX -2075.93 -201.592 -101.136 PRESSURE: 2868 -3461.27 -59.0061 -62.4403 -59.0061 -3499.91 -46.6375 -62.4403 -46.6375 -1802.99 GPRESSURE: 2868 -3456.36 -56.4948 -62.339 -59.1423 -3490.88 -42.8279 -62.9624 -46.9713 -1803.02 ENERGY: 2868 2605.6743 3633.8623 5651.8960 6.8796 -92046.0538 2993.4255 0.0000 0.0000 0.0000 -77154.3161 0.0000 -77154.3161 -77154.3161 0.0000 -2921.3897 -2916.7548 369451.9076 -2921.3897 -2916.7548 LINE MINIMIZER REDUCING GRADIENT FROM 3937.24 TO 3.93724 PRESSURE: 2869 -3463.09 -58.3432 -61.0355 -58.3432 -3501.01 -46.7173 -61.0355 -46.7173 -1802.72 GPRESSURE: 2869 -3456 -55.8295 -62.3656 -59.2084 -3490.45 -42.7735 -63.2561 -46.3037 -1801.45 ENERGY: 2869 2606.1734 3633.7535 5651.8166 6.8672 -92049.0354 2994.5681 0.0000 0.0000 0.0000 -77155.8565 0.0000 -77155.8565 -77155.8565 0.0000 -2922.2744 -2915.9668 369451.9076 -2922.2744 -2915.9668 PRESSURE: 2870 -3465.57 -57.6606 -59.6625 -57.6606 -3502.93 -46.7976 -59.6625 -46.7976 -1803.02 GPRESSURE: 2870 -3455.65 -55.1639 -62.4003 -59.2773 -3490.18 -42.6978 -63.5587 -45.6105 -1799.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870 2607.1873 3633.7995 5651.7421 6.8575 -92052.0501 2995.7745 0.0000 0.0000 0.0000 -77156.6891 0.0000 -77156.6891 -77156.6891 0.0000 -2923.8413 -2915.2342 369451.9076 -2923.8413 -2915.2342 PRESSURE: 2871 -3472.49 -56.2568 -56.9828 -56.2568 -3508.83 -47.0317 -56.9828 -47.0317 -1805.58 GPRESSURE: 2871 -3455 -53.8512 -62.4792 -59.4229 -3489.72 -42.5537 -64.1774 -44.2358 -1796.94 ENERGY: 2871 2610.7638 3634.3559 5651.6078 6.8465 -92058.1315 2998.3837 0.0000 0.0000 0.0000 -77156.1737 0.0000 -77156.1737 -77156.1737 0.0000 -2928.9678 -2913.8856 369451.9076 -2928.9678 -2913.8856 LINE MINIMIZER BRACKET: DX 0.000498725 0.000997449 DU -0.832606 0.515419 DUDX -2464.25 -986.985 1985.34 PRESSURE: 2872 -3467.58 -57.2094 -58.8043 -57.2094 -3504.56 -46.8506 -58.8043 -46.8506 -1803.61 GPRESSURE: 2872 -3455.45 -54.7338 -62.4573 -59.324 -3490.01 -42.6355 -63.7888 -45.1444 -1798.92 ENERGY: 2872 2608.1330 3633.9139 5651.6958 6.8527 -92054.0558 2996.6016 0.0000 0.0000 0.0000 -77156.8587 0.0000 -77156.8587 -77156.8587 0.0000 -2925.2493 -2914.7929 369451.9076 -2925.2493 -2914.7929 LINE MINIMIZER BRACKET: DX 0.000327344 0.000670106 DU -0.169538 0.684956 DUDX -986.985 -14.2458 1985.34 PRESSURE: 2873 -3468 -57.1137 -58.6175 -57.1137 -3504.91 -46.8764 -58.6175 -46.8764 -1803.76 GPRESSURE: 2873 -3455.39 -54.6439 -62.4558 -59.3308 -3489.96 -42.636 -63.8227 -45.0627 -1798.71 ENERGY: 2873 2608.3541 3633.9455 5651.6866 6.8519 -92054.4501 2996.7744 0.0000 0.0000 0.0000 -77156.8376 0.0000 -77156.8376 -77156.8376 0.0000 -2925.5548 -2914.6862 369451.9076 -2925.5548 -2914.6862 LINE MINIMIZER BRACKET: DX 0.000327344 6.70106e-05 DU -0.169538 0.0210669 DUDX -986.985 -14.2458 185.144 PRESSURE: 2874 -3467.62 -57.2007 -58.784 -57.2007 -3504.6 -46.8499 -58.784 -46.8499 -1803.63 GPRESSURE: 2874 -3455.45 -54.7257 -62.4559 -59.3253 -3490.01 -42.6322 -63.791 -45.1329 -1798.9 ENERGY: 2874 2608.1547 3633.9169 5651.6949 6.8526 -92054.0967 2996.6188 0.0000 0.0000 0.0000 -77156.8587 0.0000 -77156.8587 -77156.8587 0.0000 -2925.2809 -2914.7838 369451.9076 -2925.2809 -2914.7838 LINE MINIMIZER BRACKET: DX 6.70106e-06 6.03095e-05 DU -7.08687e-06 0.021074 DUDX -14.2458 5.67638 185.144 LINE MINIMIZER REDUCING GRADIENT FROM 6928.17 TO 6.92817 PRESSURE: 2875 -3469.27 -57.1941 -58.4979 -57.1941 -3510.1 -46.2158 -58.4979 -46.2158 -1805.92 GPRESSURE: 2875 -3454.83 -54.2005 -62.0581 -58.7287 -3493.46 -42.1882 -62.4976 -44.5018 -1798.73 ENERGY: 2875 2609.1628 3633.8903 5651.6344 6.8426 -92059.2564 2998.5017 0.0000 0.0000 0.0000 -77159.2245 0.0000 -77159.2245 -77159.2245 0.0000 -2928.4302 -2915.6724 369451.9076 -2928.4302 -2915.6724 PRESSURE: 2876 -3472.15 -57.1525 -58.2448 -57.1525 -3516.86 -45.5408 -58.2448 -45.5408 -1809.41 GPRESSURE: 2876 -3454.31 -53.6776 -61.6801 -58.1338 -3496.97 -41.686 -61.2245 -43.8062 -1798.68 ENERGY: 2876 2611.2092 3634.1299 5651.5817 6.8353 -92064.4575 3000.5123 0.0000 0.0000 0.0000 -77160.1891 0.0000 -77160.1891 -77160.1891 0.0000 -2932.8087 -2916.6520 369451.9076 -2932.8087 -2916.6520 PRESSURE: 2877 -3481.51 -56.9139 -57.7602 -56.9139 -3534.31 -44.2729 -57.7602 -44.2729 -1819.72 GPRESSURE: 2877 -3453.4 -52.5835 -60.9199 -56.8717 -3504.3 -40.7109 -58.6698 -42.4371 -1798.74 ENERGY: 2877 2618.4267 3635.4085 5651.4995 6.8286 -92074.9242 3004.9314 0.0000 0.0000 0.0000 -77157.8296 0.0000 -77157.8296 -77157.8296 0.0000 -2945.1819 -2918.8152 369451.9076 -2945.1819 -2918.8152 LINE MINIMIZER BRACKET: DX 0.000446936 0.000893873 DU -0.964624 2.35952 DUDX -3730.24 -519.961 5954.9 PRESSURE: 2878 -3472.88 -57.1393 -58.1861 -57.1393 -3518.37 -45.4011 -58.1861 -45.4011 -1810.25 GPRESSURE: 2878 -3454.22 -53.5725 -61.5963 -58.0132 -3497.68 -41.5768 -60.9609 -43.658 -1798.69 ENERGY: 2878 2611.7432 3634.2097 5651.5721 6.8341 -92065.5072 3000.9301 0.0000 0.0000 0.0000 -77160.2179 0.0000 -77160.2179 -77160.2179 0.0000 -2933.8364 -2916.8636 369451.9076 -2933.8364 -2916.8636 LINE MINIMIZER BRACKET: DX 8.93873e-05 0.000804485 DU -0.0287764 2.38829 DUDX -519.961 123.921 5954.9 PRESSURE: 2879 -3472.76 -57.144 -58.1973 -57.144 -3518.16 -45.4115 -58.1973 -45.4115 -1810.13 GPRESSURE: 2879 -3454.22 -53.5896 -61.6112 -58.0324 -3497.58 -41.5832 -61.0003 -43.6695 -1798.69 ENERGY: 2879 2611.6665 3634.1980 5651.5734 6.8343 -92065.3549 3000.8717 0.0000 0.0000 0.0000 -77160.2110 0.0000 -77160.2110 -77160.2110 0.0000 -2933.6840 -2916.8276 369451.9076 -2933.6840 -2916.8276 LINE MINIMIZER BRACKET: DX 1.24223e-05 0.000804485 DU -0.00692597 2.38829 DUDX 34.4079 123.921 5954.9 PRESSURE: 2880 -3472.88 -57.1393 -58.1861 -57.1393 -3518.37 -45.4011 -58.1861 -45.4011 -1810.25 GPRESSURE: 2880 -3454.22 -53.5725 -61.5963 -58.0132 -3497.68 -41.5768 -60.9609 -43.658 -1798.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880 2611.7432 3634.2097 5651.5721 6.8341 -92065.5072 3000.9301 0.0000 0.0000 0.0000 -77160.2179 0.0000 -77160.2179 -77160.2179 0.0000 -2933.8364 -2916.8636 369451.9076 -2933.8364 -2916.8636 LINE MINIMIZER REDUCING GRADIENT FROM 5591.5 TO 5.5915 PRESSURE: 2881 -3463.52 -59.1534 -58.8994 -59.1534 -3505.63 -44.6914 -58.8994 -44.6914 -1801.75 GPRESSURE: 2881 -3449.14 -55.1345 -61.3087 -59.2066 -3490.39 -41.2018 -59.2201 -43.7138 -1793.32 ENERGY: 2881 2610.5738 3633.6997 5651.5514 6.8253 -92067.1886 3002.3061 0.0000 0.0000 0.0000 -77162.2323 0.0000 -77162.2323 -77162.2323 0.0000 -2923.6353 -2910.9495 369451.9076 -2923.6353 -2910.9495 PRESSURE: 2882 -3455.09 -61.1136 -59.5875 -61.1136 -3494.08 -44.0355 -59.5875 -44.0355 -1794.19 GPRESSURE: 2882 -3444.01 -56.6803 -60.9889 -60.3769 -3483.29 -40.8764 -57.4445 -43.8176 -1788 ENERGY: 2882 2610.6038 3633.4611 5651.5369 6.8176 -92068.8689 3003.7947 0.0000 0.0000 0.0000 -77162.6548 0.0000 -77162.6548 -77162.6548 0.0000 -2914.4529 -2905.0990 369451.9076 -2914.4529 -2905.0990 PRESSURE: 2883 -3441.26 -64.8278 -60.9139 -64.8278 -3474.21 -42.6371 -60.9139 -42.6371 -1782 GPRESSURE: 2883 -3433.93 -59.6585 -60.3013 -62.6003 -3469.28 -40.0964 -53.8348 -43.9103 -1777.59 ENERGY: 2883 2614.2591 3633.7989 5651.5260 6.8059 -92072.2447 3007.1213 0.0000 0.0000 0.0000 -77158.7335 0.0000 -77158.7335 -77158.7335 0.0000 -2899.1560 -2893.6004 369451.9076 -2899.1560 -2893.6004 LINE MINIMIZER BRACKET: DX 0.000492797 0.000985594 DU -0.422528 3.92133 DUDX -2391.77 811.934 7241.82 PRESSURE: 2884 -3457.02 -60.6343 -59.42 -60.6343 -3496.78 -44.1895 -59.42 -44.1895 -1795.94 GPRESSURE: 2884 -3445.23 -56.2997 -61.0664 -60.0853 -3484.99 -40.9509 -57.8756 -43.7854 -1789.29 ENERGY: 2884 2610.4862 3633.4941 5651.5399 6.8194 -92068.4475 3003.4222 0.0000 0.0000 0.0000 -77162.6857 0.0000 -77162.6857 -77162.6857 0.0000 -2916.5788 -2906.5021 369451.9076 -2916.5788 -2906.5021 LINE MINIMIZER BRACKET: DX 0.000372954 0.000119843 DU -0.453463 0.0309358 DUDX -2391.77 32.4109 811.934 PRESSURE: 2885 -3457.64 -60.4685 -59.3708 -60.4685 -3497.63 -44.2459 -59.3708 -44.2459 -1796.47 GPRESSURE: 2885 -3445.62 -56.1648 -61.0926 -59.9792 -3485.53 -40.9836 -58.0125 -43.7847 -1789.66 ENERGY: 2885 2610.4641 3633.5077 5651.5409 6.8199 -92068.3135 3003.3077 0.0000 0.0000 0.0000 -77162.6734 0.0000 -77162.6734 -77162.6734 0.0000 -2917.2498 -2906.9367 369451.9076 -2917.2498 -2906.9367 LINE MINIMIZER BRACKET: DX 3.72954e-05 0.000119843 DU -0.0123757 0.0309358 DUDX -210.049 32.4109 811.934 PRESSURE: 2886 -3457.08 -60.6148 -59.4132 -60.6148 -3496.86 -44.1945 -59.4132 -44.1945 -1796 GPRESSURE: 2886 -3445.26 -56.2834 -61.0671 -60.0716 -3485.05 -40.9534 -57.8874 -43.7845 -1789.33 ENERGY: 2886 2610.4837 3633.4954 5651.5400 6.8194 -92068.4344 3003.4107 0.0000 0.0000 0.0000 -77162.6852 0.0000 -77162.6852 -77162.6852 0.0000 -2916.6460 -2906.5457 369451.9076 -2916.6460 -2906.5457 LINE MINIMIZER BRACKET: DX 3.72954e-06 0.000119843 DU -0.000527944 0.0309358 DUDX 8.17233 32.4109 811.934 PRESSURE: 2887 -3457.02 -60.6343 -59.42 -60.6343 -3496.78 -44.1895 -59.42 -44.1895 -1795.94 GPRESSURE: 2887 -3445.23 -56.2997 -61.0664 -60.0853 -3484.99 -40.9509 -57.8756 -43.7854 -1789.29 ENERGY: 2887 2610.4862 3633.4941 5651.5399 6.8194 -92068.4475 3003.4222 0.0000 0.0000 0.0000 -77162.6857 0.0000 -77162.6857 -77162.6857 0.0000 -2916.5788 -2906.5021 369451.9076 -2916.5788 -2906.5021 LINE MINIMIZER REDUCING GRADIENT FROM 4743.36 TO 4.74336 PRESSURE: 2888 -3444.85 -59.7898 -58.4259 -59.7898 -3481.54 -43.8216 -58.4259 -43.8216 -1784.53 GPRESSURE: 2888 -3440.93 -56.0671 -60.7234 -60.0458 -3479.79 -40.9975 -56.98 -44.2335 -1783.8 ENERGY: 2888 2608.0549 3632.8066 5651.5210 6.8196 -92068.5739 3004.6021 0.0000 0.0000 0.0000 -77164.7697 0.0000 -77164.7697 -77164.7697 0.0000 -2903.6409 -2901.5059 369451.9076 -2903.6409 -2901.5059 PRESSURE: 2889 -3433.51 -58.9277 -57.3966 -58.9277 -3467.18 -43.405 -57.3966 -43.405 -1773.98 GPRESSURE: 2889 -3436.65 -55.8403 -60.3328 -60.0103 -3474.61 -40.9922 -56.0309 -44.6304 -1778.42 ENERGY: 2889 2606.2438 3632.3770 5651.5103 6.8252 -92068.7366 3005.8735 0.0000 0.0000 0.0000 -77165.9067 0.0000 -77165.9067 -77165.9067 0.0000 -2891.5566 -2896.5625 369451.9076 -2891.5566 -2896.5625 PRESSURE: 2890 -3413.14 -57.1133 -55.3677 -57.1133 -3440.79 -42.6585 -55.3677 -42.6585 -1755 GPRESSURE: 2890 -3427.96 -55.3617 -59.5571 -59.9027 -3464.04 -41.0666 -54.1282 -45.5097 -1767.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890 2604.4795 3632.2921 5651.5132 6.8526 -92068.8819 3008.6997 0.0000 0.0000 0.0000 -77165.0448 0.0000 -77165.0448 -77165.0448 0.0000 -2869.6414 -2886.5274 369451.9076 -2869.6414 -2886.5274 LINE MINIMIZER BRACKET: DX 0.000532469 0.00106494 DU -1.13701 0.861898 DUDX -2919.53 -1093.89 2570.28 PRESSURE: 2891 -3427.29 -58.4015 -56.8067 -58.4015 -3459.19 -43.1725 -56.8067 -43.1725 -1768.21 GPRESSURE: 2891 -3434.12 -55.6907 -60.107 -59.9649 -3471.52 -40.9958 -55.4854 -44.8644 -1775.29 ENERGY: 2891 2605.4832 3632.2469 5651.5078 6.8309 -92068.7500 3006.6465 0.0000 0.0000 0.0000 -77166.0347 0.0000 -77166.0347 -77166.0347 0.0000 -2884.8961 -2893.6445 369451.9076 -2884.8961 -2893.6445 LINE MINIMIZER BRACKET: DX 0.000306039 0.000758899 DU -0.128007 0.989905 DUDX -1093.89 -42.8415 2570.28 PRESSURE: 2892 -3425.82 -58.2783 -56.6564 -58.2783 -3457.26 -43.1118 -56.6564 -43.1118 -1766.79 GPRESSURE: 2892 -3433.52 -55.6622 -60.0467 -59.9628 -3470.76 -40.9942 -55.3443 -44.9193 -1774.5 ENERGY: 2892 2605.3262 3632.2278 5651.5076 6.8326 -92068.7594 3006.8430 0.0000 0.0000 0.0000 -77166.0222 0.0000 -77166.0222 -77166.0222 0.0000 -2883.2924 -2892.9275 369451.9076 -2883.2924 -2892.9275 LINE MINIMIZER BRACKET: DX 0.000306039 7.58899e-05 DU -0.128007 0.0125476 DUDX -1093.89 -42.8415 218.013 PRESSURE: 2893 -3427.15 -58.3923 -56.7927 -58.3923 -3458.99 -43.1661 -56.7927 -43.1661 -1768.07 GPRESSURE: 2893 -3434.07 -55.6915 -60.102 -59.9685 -3471.44 -40.9954 -55.472 -44.8702 -1775.22 ENERGY: 2893 2605.4665 3632.2446 5651.5078 6.8311 -92068.7565 3006.6666 0.0000 0.0000 0.0000 -77166.0399 0.0000 -77166.0399 -77166.0399 0.0000 -2884.7361 -2893.5767 369451.9076 -2884.7361 -2893.5767 LINE MINIMIZER BRACKET: DX 7.80868e-06 6.80812e-05 DU -0.00516821 0.0177158 DUDX -42.8415 -16.0377 218.013 PRESSURE: 2894 -3427.01 -58.3801 -56.7794 -58.3801 -3458.81 -43.161 -56.7794 -43.161 -1767.95 GPRESSURE: 2894 -3434.02 -55.6874 -60.0968 -59.967 -3471.37 -40.9955 -55.4597 -44.8756 -1775.15 ENERGY: 2894 2605.4520 3632.2428 5651.5077 6.8312 -92068.7567 3006.6842 0.0000 0.0000 0.0000 -77166.0387 0.0000 -77166.0387 -77166.0387 0.0000 -2884.5910 -2893.5117 369451.9076 -2884.5910 -2893.5117 LINE MINIMIZER BRACKET: DX 7.80868e-06 6.80812e-06 DU -0.00516821 0.00117564 DUDX -42.8415 -16.0377 7.37546 PRESSURE: 2895 -3427.13 -58.3914 -56.7921 -58.3914 -3458.97 -43.1652 -56.7921 -43.1652 -1768.06 GPRESSURE: 2895 -3434.06 -55.6914 -60.1023 -59.9687 -3471.43 -40.9951 -55.4716 -44.8704 -1775.21 ENERGY: 2895 2605.4650 3632.2445 5651.5078 6.8311 -92068.7560 3006.6684 0.0000 0.0000 0.0000 -77166.0393 0.0000 -77166.0393 -77166.0393 0.0000 -2884.7211 -2893.5697 369451.9076 -2884.7211 -2893.5697 LINE MINIMIZER BRACKET: DX 7.80868e-06 6.80812e-07 DU -0.00516821 0.000586746 DUDX -42.8415 -16.0377 -13.6958 PRESSURE: 2896 -3427.15 -58.3923 -56.7927 -58.3923 -3458.99 -43.1661 -56.7927 -43.1661 -1768.07 GPRESSURE: 2896 -3434.07 -55.6915 -60.102 -59.9685 -3471.44 -40.9954 -55.472 -44.8702 -1775.22 ENERGY: 2896 2605.4665 3632.2446 5651.5078 6.8311 -92068.7565 3006.6666 0.0000 0.0000 0.0000 -77166.0399 0.0000 -77166.0399 -77166.0399 0.0000 -2884.7361 -2893.5767 369451.9076 -2884.7361 -2893.5767 LINE MINIMIZER REDUCING GRADIENT FROM 4493.78 TO 4.49378 PRESSURE: 2897 -3424.91 -57.6714 -56.9286 -57.6714 -3459.69 -42.2937 -56.9286 -42.2937 -1764.88 GPRESSURE: 2897 -3431.5 -56.1585 -60.705 -60.2025 -3471.57 -40.6134 -55.5977 -44.8948 -1770.31 ENERGY: 2897 2606.6413 3632.3927 5651.4887 6.8462 -92073.5248 3008.3153 0.0000 0.0000 0.0000 -77167.8406 0.0000 -77167.8406 -77167.8406 0.0000 -2883.1603 -2891.1273 369451.9076 -2883.1603 -2891.1273 PRESSURE: 2898 -3423.5 -57.0245 -57.0132 -57.0245 -3461.27 -41.4745 -57.0132 -41.4745 -1762.48 GPRESSURE: 2898 -3428.98 -56.7234 -61.2669 -60.5329 -3471.77 -40.2967 -55.6823 -44.9759 -1765.49 ENERGY: 2898 2608.7006 3632.8116 5651.4774 6.8659 -92078.3172 3010.0486 0.0000 0.0000 0.0000 -77168.4131 0.0000 -77168.4131 -77168.4131 0.0000 -2882.4173 -2888.7471 369451.9076 -2882.4173 -2888.7471 PRESSURE: 2899 -3423.1 -55.5023 -57.0732 -55.5023 -3466.97 -39.7969 -57.0732 -39.7969 -1759.95 GPRESSURE: 2899 -3424.04 -57.6843 -62.2943 -61.0129 -3472.29 -39.6563 -55.77 -45.1386 -1756.01 ENERGY: 2899 2615.4810 3634.4613 5651.4787 6.9192 -92087.8913 3013.7775 0.0000 0.0000 0.0000 -77165.7737 0.0000 -77165.7737 -77165.7737 0.0000 -2883.3391 -2884.1129 369451.9076 -2883.3391 -2884.1129 LINE MINIMIZER BRACKET: DX 0.00054318 0.00108636 DU -0.572446 2.63942 DUDX -2210.83 78.9444 4683.5 PRESSURE: 2900 -3423.62 -57.1008 -57.0128 -57.1008 -3461.1 -41.5627 -57.0128 -41.5627 -1762.71 GPRESSURE: 2900 -3429.25 -56.6781 -61.2186 -60.5102 -3471.76 -40.3337 -55.6804 -44.9744 -1766 TIMING: 2900 CPU: 402.84, 0.139719/step Wall: 402.84, 0.139719/step, 0.0426919 hours remaining, 2584.332031 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: 2900 2608.4548 3632.7575 5651.4782 6.8638 -92077.8552 3009.8714 0.0000 0.0000 0.0000 -77168.4295 0.0000 -77168.4295 -77168.4295 0.0000 -2882.4734 -2889.0018 369451.9076 -2882.4734 -2889.0018 LINE MINIMIZER BRACKET: DX 0.000488862 5.4318e-05 DU -0.588901 0.016455 DUDX -2210.83 -150.333 78.9444 PRESSURE: 2901 -3423.59 -57.0938 -57.0124 -57.0938 -3461.13 -41.5473 -57.0124 -41.5473 -1762.67 GPRESSURE: 2901 -3429.2 -56.6912 -61.2269 -60.5197 -3471.76 -40.3266 -55.68 -44.9739 -1765.92 ENERGY: 2901 2608.4950 3632.7663 5651.4781 6.8641 -92077.9318 3009.9007 0.0000 0.0000 0.0000 -77168.4276 0.0000 -77168.4276 -77168.4276 0.0000 -2882.4635 -2888.9596 369451.9076 -2882.4635 -2888.9596 LINE MINIMIZER BRACKET: DX 0.000488862 9.00761e-06 DU -0.588901 0.00192743 DUDX -2210.83 -150.333 -112.323 PRESSURE: 2902 -3423.62 -57.1008 -57.0128 -57.1008 -3461.1 -41.5627 -57.0128 -41.5627 -1762.71 GPRESSURE: 2902 -3429.25 -56.6781 -61.2186 -60.5102 -3471.76 -40.3337 -55.6804 -44.9744 -1766 ENERGY: 2902 2608.4548 3632.7575 5651.4782 6.8638 -92077.8552 3009.8714 0.0000 0.0000 0.0000 -77168.4295 0.0000 -77168.4295 -77168.4295 0.0000 -2882.4734 -2889.0018 369451.9076 -2882.4734 -2889.0018 LINE MINIMIZER REDUCING GRADIENT FROM 4419.8 TO 4.4198 PRESSURE: 2903 -3427.63 -57.3761 -57.7858 -57.3761 -3462.87 -42.2841 -57.7858 -42.2841 -1765.03 GPRESSURE: 2903 -3429.18 -57.7622 -60.9937 -60.9322 -3468.89 -40.9921 -55.5597 -45.8508 -1764.31 ENERGY: 2903 2610.1608 3633.4492 5651.4268 6.8714 -92083.4936 3011.4796 0.0000 0.0000 0.0000 -77170.1056 0.0000 -77170.1056 -77170.1056 0.0000 -2885.1791 -2887.4605 369451.9076 -2885.1791 -2887.4605 PRESSURE: 2904 -3432.55 -57.5644 -58.4899 -57.5644 -3465.65 -42.9319 -58.4899 -42.9319 -1768.15 GPRESSURE: 2904 -3429.26 -58.7753 -60.7076 -61.2825 -3466.25 -41.5867 -55.3686 -46.6633 -1762.74 ENERGY: 2904 2612.8684 3634.4140 5651.3813 6.8803 -92089.2208 3013.1681 0.0000 0.0000 0.0000 -77170.5088 0.0000 -77170.5088 -77170.5088 0.0000 -2888.7812 -2886.0850 369451.9076 -2888.7812 -2886.0850 PRESSURE: 2905 -3444.83 -58.1139 -59.8668 -58.1139 -3474.05 -44.2224 -59.8668 -44.2224 -1776.69 GPRESSURE: 2905 -3429.62 -61.0373 -60.1334 -62.2215 -3461.49 -42.7922 -54.9764 -48.3067 -1759.92 ENERGY: 2905 2621.2942 3637.1618 5651.3075 6.9019 -92100.8037 3016.7936 0.0000 0.0000 0.0000 -77167.3447 0.0000 -77167.3447 -77167.3447 0.0000 -2898.5228 -2883.6742 369451.9076 -2898.5228 -2883.6742 LINE MINIMIZER BRACKET: DX 0.000549939 0.00109988 DU -0.403153 3.16403 DUDX -1956.57 511.236 5466.54 PRESSURE: 2906 -3431.48 -57.5333 -58.3539 -57.5333 -3465.01 -42.8066 -58.3539 -42.8066 -1767.45 GPRESSURE: 2906 -3429.25 -58.5716 -60.7735 -61.2163 -3466.78 -41.4723 -55.4165 -46.5038 -1763.06 ENERGY: 2906 2612.2304 3634.1935 5651.3902 6.8784 -92088.0467 3012.8146 0.0000 0.0000 0.0000 -77170.5397 0.0000 -77170.5397 -77170.5397 0.0000 -2887.9783 -2886.3650 369451.9076 -2887.9783 -2886.3650 LINE MINIMIZER BRACKET: DX 0.000436966 0.000112972 DU -0.434036 0.0308826 DUDX -1956.57 3.74474 511.236 LINE MINIMIZER REDUCING GRADIENT FROM 4782.64 TO 4.78264 PRESSURE: 2907 -3429.66 -56.6424 -59.1555 -56.6424 -3465.32 -43.8412 -59.1555 -43.8412 -1767.78 GPRESSURE: 2907 -3426.65 -57.8051 -60.6104 -59.9074 -3466.48 -42.1388 -56.1218 -46.816 -1762.92 ENERGY: 2907 2611.3288 3634.4227 5651.3144 6.8694 -92091.0511 3014.5290 0.0000 0.0000 0.0000 -77172.5867 0.0000 -77172.5867 -77172.5867 0.0000 -2887.5838 -2885.3457 369451.9076 -2887.5838 -2885.3457 PRESSURE: 2908 -3428.76 -55.7791 -59.9401 -55.7791 -3466.58 -44.8522 -59.9401 -44.8522 -1768.94 GPRESSURE: 2908 -3424.12 -57.0792 -60.4315 -58.64 -3466.25 -42.7804 -56.8104 -47.1028 -1762.85 ENERGY: 2908 2611.0103 3634.8317 5651.2445 6.8624 -92094.1252 3016.3302 0.0000 0.0000 0.0000 -77173.8462 0.0000 -77173.8462 -77173.8462 0.0000 -2888.0921 -2884.4071 369451.9076 -2888.0921 -2884.4071 PRESSURE: 2909 -3429.2 -53.8563 -61.3592 -53.8563 -3471.61 -46.9823 -61.3592 -46.9823 -1773.64 GPRESSURE: 2909 -3418.81 -55.4768 -59.9397 -55.9627 -3465.7 -44.152 -58.0326 -47.7831 -1762.85 ENERGY: 2909 2612.1218 3636.1894 5651.1221 6.8538 -92100.1704 3020.2011 0.0000 0.0000 0.0000 -77173.6821 0.0000 -77173.6821 -77173.6821 0.0000 -2891.4831 -2882.4546 369451.9076 -2891.4831 -2882.4546 LINE MINIMIZER BRACKET: DX 0.000515229 0.00103046 DU -1.25944 0.164042 DUDX -3128.57 -1472.16 1854.45 PRESSURE: 2910 -3428.53 -54.8876 -60.5681 -54.8876 -3468.46 -45.7949 -60.5681 -45.7949 -1770.76 GPRESSURE: 2910 -3421.71 -56.3243 -60.1963 -57.4004 -3466.04 -43.3824 -57.348 -47.3917 -1762.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910 2611.2231 3635.3552 5651.1864 6.8576 -92096.8883 3018.0317 0.0000 0.0000 0.0000 -77174.2343 0.0000 -77174.2343 -77174.2343 0.0000 -2889.2501 -2883.5583 369451.9076 -2889.2501 -2883.5583 LINE MINIMIZER BRACKET: DX 0.000464951 0.000565507 DU -0.388154 0.552196 DUDX -1472.16 25.3002 1854.45 PRESSURE: 2911 -3428.52 -54.9622 -60.5074 -54.9622 -3468.24 -45.7016 -60.5074 -45.7016 -1770.57 GPRESSURE: 2911 -3421.95 -56.3853 -60.2222 -57.5089 -3466.06 -43.3233 -57.2966 -47.3639 -1762.93 ENERGY: 2911 2611.1805 3635.2963 5651.1920 6.8580 -92096.6162 3017.8583 0.0000 0.0000 0.0000 -77174.2312 0.0000 -77174.2312 -77174.2312 0.0000 -2889.1083 -2883.6477 369451.9076 -2889.1083 -2883.6477 LINE MINIMIZER BRACKET: DX 4.64951e-05 0.000565507 DU -0.00312484 0.552196 DUDX -124.637 25.3002 1854.45 PRESSURE: 2912 -3428.52 -54.8962 -60.5609 -54.8962 -3468.42 -45.7801 -60.5609 -45.7801 -1770.73 GPRESSURE: 2912 -3421.74 -56.3311 -60.2012 -57.4139 -3466.04 -43.3728 -57.3419 -47.3861 -1762.92 ENERGY: 2912 2611.2170 3635.3471 5651.1871 6.8576 -92096.8465 3018.0080 0.0000 0.0000 0.0000 -77174.2298 0.0000 -77174.2298 -77174.2298 0.0000 -2889.2255 -2883.5656 369451.9076 -2889.2255 -2883.5656 LINE MINIMIZER BRACKET: DX 6.35802e-06 0.000565507 DU -0.00458703 0.552196 DUDX 4.84728 25.3002 1854.45 PRESSURE: 2913 -3428.53 -54.8876 -60.5681 -54.8876 -3468.46 -45.7949 -60.5681 -45.7949 -1770.76 GPRESSURE: 2913 -3421.71 -56.3243 -60.1963 -57.4004 -3466.04 -43.3824 -57.348 -47.3917 -1762.92 ENERGY: 2913 2611.2231 3635.3552 5651.1864 6.8576 -92096.8883 3018.0317 0.0000 0.0000 0.0000 -77174.2343 0.0000 -77174.2343 -77174.2343 0.0000 -2889.2501 -2883.5583 369451.9076 -2889.2501 -2883.5583 LINE MINIMIZER REDUCING GRADIENT FROM 5192.21 TO 5.19221 PRESSURE: 2914 -3424.03 -56.4645 -59.5892 -56.4645 -3467.55 -44.4165 -59.5892 -44.4165 -1765.44 GPRESSURE: 2914 -3418.72 -57.7819 -59.8152 -58.2068 -3465.76 -41.9521 -57.1982 -45.696 -1760.89 ENERGY: 2914 2609.1001 3635.0256 5651.0980 6.8346 -92098.3148 3020.0432 0.0000 0.0000 0.0000 -77176.2132 0.0000 -77176.2132 -77176.2132 0.0000 -2885.6758 -2881.7870 369451.9076 -2885.6758 -2881.7870 PRESSURE: 2915 -3420.41 -58.0559 -58.6255 -58.0559 -3467.58 -43.0229 -58.6255 -43.0229 -1761.04 GPRESSURE: 2915 -3415.68 -59.2806 -59.4573 -59.0561 -3465.44 -40.5 -57.0725 -43.9888 -1758.94 ENERGY: 2915 2607.8241 3634.9021 5651.0164 6.8148 -92099.7086 3022.1507 0.0000 0.0000 0.0000 -77177.0005 0.0000 -77177.0005 -77177.0005 0.0000 -2883.0110 -2880.0219 369451.9076 -2883.0110 -2880.0219 PRESSURE: 2916 -3416.02 -61.1892 -56.5033 -61.1892 -3470.84 -40.1882 -56.5033 -40.1882 -1755.02 GPRESSURE: 2916 -3409.68 -62.3134 -58.6069 -60.7821 -3465.19 -37.5553 -56.6548 -40.5325 -1755.33 ENERGY: 2916 2607.8178 3635.2730 5650.8731 6.7844 -92102.6110 3026.6637 0.0000 0.0000 0.0000 -77175.1991 0.0000 -77175.1991 -77175.1991 0.0000 -2880.6251 -2876.7314 369451.9076 -2880.6251 -2876.7314 LINE MINIMIZER BRACKET: DX 0.000490812 0.000981623 DU -0.787329 1.80142 DUDX -2837.17 -477.183 4268.45 PRESSURE: 2917 -3419.75 -58.3899 -58.4202 -58.3899 -3467.68 -42.7289 -58.4202 -42.7289 -1760.21 GPRESSURE: 2917 -3415.02 -59.5971 -59.3801 -59.2405 -3465.37 -40.1936 -57.0415 -43.6288 -1758.51 ENERGY: 2917 2607.6663 3634.9022 5651.0004 6.8111 -92099.9689 3022.5978 0.0000 0.0000 0.0000 -77176.9912 0.0000 -77176.9912 -77176.9912 0.0000 -2882.5497 -2879.6348 369451.9076 -2882.5497 -2879.6348 LINE MINIMIZER BRACKET: DX 0.000490812 0.000101286 DU -0.787329 0.00938352 DUDX -2837.17 -477.183 10.841 PRESSURE: 2918 -3420.13 -58.1865 -58.5421 -58.1865 -3467.61 -42.9118 -58.5421 -42.9118 -1760.69 GPRESSURE: 2918 -3415.41 -59.4041 -59.4278 -59.1241 -3465.41 -40.3838 -57.0626 -43.8497 -1758.77 ENERGY: 2918 2607.7536 3634.9011 5651.0096 6.8132 -92099.8182 3022.3374 0.0000 0.0000 0.0000 -77177.0033 0.0000 -77177.0033 -77177.0033 0.0000 -2882.8136 -2879.8601 369451.9076 -2882.8136 -2879.8601 LINE MINIMIZER BRACKET: DX 4.24094e-05 5.88767e-05 DU -0.00270978 0.0120933 DUDX -477.183 -272.867 10.841 PRESSURE: 2919 -3420.01 -58.2439 -58.5096 -58.2439 -3467.63 -42.8621 -58.5096 -42.8621 -1760.56 GPRESSURE: 2919 -3415.29 -59.4585 -59.4163 -59.1568 -3465.39 -40.3319 -57.0589 -43.7887 -1758.69 ENERGY: 2919 2607.7274 3634.9011 5651.0070 6.8126 -92099.8558 3022.4115 0.0000 0.0000 0.0000 -77176.9962 0.0000 -77176.9962 -77176.9962 0.0000 -2882.7313 -2879.7905 369451.9076 -2882.7313 -2879.7905 LINE MINIMIZER BRACKET: DX 4.24094e-05 1.67955e-05 DU -0.00270978 0.00709101 DUDX -477.183 -272.867 -192.01 PRESSURE: 2920 -3420.13 -58.1865 -58.5421 -58.1865 -3467.61 -42.9118 -58.5421 -42.9118 -1760.69 GPRESSURE: 2920 -3415.41 -59.4041 -59.4278 -59.1241 -3465.41 -40.3838 -57.0626 -43.8497 -1758.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920 2607.7536 3634.9011 5651.0096 6.8132 -92099.8182 3022.3374 0.0000 0.0000 0.0000 -77177.0033 0.0000 -77177.0033 -77177.0033 0.0000 -2882.8136 -2879.8601 369451.9076 -2882.8136 -2879.8601 LINE MINIMIZER REDUCING GRADIENT FROM 4998.16 TO 4.99816 PRESSURE: 2921 -3425.9 -59.3449 -58.6577 -59.3449 -3469.48 -42.3867 -58.6577 -42.3867 -1758.87 GPRESSURE: 2921 -3420.85 -60.7428 -60.0096 -59.7097 -3465.25 -39.5786 -57.6407 -43.2898 -1758.39 ENERGY: 2921 2607.4168 3634.8777 5650.9373 6.7933 -92103.3303 3024.3621 0.0000 0.0000 0.0000 -77178.9432 0.0000 -77178.9432 -77178.9432 0.0000 -2884.7484 -2881.4964 369451.9076 -2884.7484 -2881.4964 PRESSURE: 2922 -3432.5 -60.4309 -58.7952 -60.4309 -3472.24 -41.8546 -58.7952 -41.8546 -1757.89 GPRESSURE: 2922 -3426.27 -62.0284 -60.6213 -60.2475 -3465.11 -38.7692 -58.2498 -42.7312 -1758.09 ENERGY: 2922 2608.0548 3635.1089 5650.8716 6.7754 -92106.8003 3026.4711 0.0000 0.0000 0.0000 -77179.5184 0.0000 -77179.5184 -77179.5184 0.0000 -2887.5390 -2883.1536 369451.9076 -2887.5390 -2883.1536 PRESSURE: 2923 -3448.38 -62.5969 -58.9284 -62.5969 -3480.72 -40.9662 -58.9284 -40.9662 -1758.44 GPRESSURE: 2923 -3437.24 -64.6468 -61.753 -61.3806 -3465.14 -37.3316 -59.3668 -41.8034 -1757.7 ENERGY: 2923 2612.2611 3636.3356 5650.7601 6.7459 -92113.7715 3030.9503 0.0000 0.0000 0.0000 -77176.7186 0.0000 -77176.7186 -77176.7186 0.0000 -2895.8461 -2886.6939 369451.9076 -2895.8461 -2886.6939 LINE MINIMIZER BRACKET: DX 0.00051078 0.00102156 DU -0.575161 2.79978 DUDX -2413.02 176.943 5380.4 PRESSURE: 2924 -3431.81 -60.327 -58.786 -60.327 -3471.93 -41.9001 -58.786 -41.9001 -1757.95 GPRESSURE: 2924 -3425.74 -61.904 -60.5646 -60.1973 -3465.13 -38.8423 -58.1921 -42.7784 -1758.11 ENERGY: 2924 2607.9471 3635.0743 5650.8779 6.7771 -92106.4609 3026.2564 0.0000 0.0000 0.0000 -77179.5281 0.0000 -77179.5281 -77179.5281 0.0000 -2887.2275 -2882.9927 369451.9076 -2887.2275 -2882.9927 LINE MINIMIZER BRACKET: DX 0.000459702 5.1078e-05 DU -0.584862 0.00970101 DUDX -2413.02 -82.385 176.943 PRESSURE: 2925 -3431.91 -60.3415 -58.7883 -60.3415 -3471.98 -41.8886 -58.7883 -41.8886 -1757.93 GPRESSURE: 2925 -3425.81 -61.9219 -60.5744 -60.2037 -3465.13 -38.8265 -58.2019 -42.7667 -1758.11 ENERGY: 2925 2607.9627 3635.0794 5650.8770 6.7769 -92106.5127 3026.2888 0.0000 0.0000 0.0000 -77179.5280 0.0000 -77179.5280 -77179.5280 0.0000 -2887.2745 -2883.0174 369451.9076 -2887.2745 -2883.0174 LINE MINIMIZER BRACKET: DX 0.000459702 7.72658e-06 DU -0.584862 0.000114818 DUDX -2413.02 -82.385 -43.177 PRESSURE: 2926 -3431.81 -60.327 -58.786 -60.327 -3471.93 -41.9001 -58.786 -41.9001 -1757.95 GPRESSURE: 2926 -3425.74 -61.904 -60.5646 -60.1973 -3465.13 -38.8423 -58.1921 -42.7784 -1758.11 ENERGY: 2926 2607.9471 3635.0743 5650.8779 6.7771 -92106.4609 3026.2564 0.0000 0.0000 0.0000 -77179.5281 0.0000 -77179.5281 -77179.5281 0.0000 -2887.2275 -2882.9927 369451.9076 -2887.2275 -2882.9927 LINE MINIMIZER REDUCING GRADIENT FROM 4723.25 TO 4.72325 PRESSURE: 2927 -3428.38 -60.5853 -60.7467 -60.5853 -3473.77 -42.8166 -60.7467 -42.8166 -1756.96 GPRESSURE: 2927 -3421.14 -62.2993 -61.7938 -60.3373 -3463.9 -39.2665 -60.1647 -43.3419 -1754.46 ENERGY: 2927 2609.5233 3635.1675 5650.8155 6.7630 -92111.7215 3028.0191 0.0000 0.0000 0.0000 -77181.4331 0.0000 -77181.4331 -77181.4331 0.0000 -2886.3687 -2879.8349 369451.9076 -2886.3687 -2879.8349 PRESSURE: 2928 -3425.87 -60.8415 -62.6763 -60.8415 -3476.55 -43.7176 -62.6763 -43.7176 -1756.83 GPRESSURE: 2928 -3416.65 -62.7105 -63.0119 -60.5029 -3462.78 -39.672 -62.1118 -43.8841 -1750.91 ENERGY: 2928 2611.7865 3635.4687 5650.7594 6.7504 -92117.0382 3029.8585 0.0000 0.0000 0.0000 -77182.4147 0.0000 -77182.4147 -77182.4147 0.0000 -2886.4162 -2876.7785 369451.9076 -2886.4162 -2876.7785 PRESSURE: 2929 -3423.34 -61.2302 -66.4685 -61.2302 -3484.64 -45.3272 -66.4685 -45.3272 -1759.01 GPRESSURE: 2929 -3407.7 -63.4859 -65.4246 -60.7637 -3460.52 -40.2818 -65.9735 -44.7785 -1743.97 ENERGY: 2929 2618.3780 3636.6959 5650.6658 6.7295 -92127.6215 3033.7742 0.0000 0.0000 0.0000 -77181.3780 0.0000 -77181.3780 -77181.3780 0.0000 -2888.9965 -2870.7301 369451.9076 -2888.9965 -2870.7301 LINE MINIMIZER BRACKET: DX 0.000511701 0.0010234 DU -0.981568 1.03669 DUDX -2811.61 -895.526 2956.96 PRESSURE: 2930 -3424.96 -60.9305 -63.5549 -60.9305 -3478.18 -44.1733 -63.5549 -44.1733 -1757.05 GPRESSURE: 2930 -3414.53 -62.8868 -63.5605 -60.5554 -3462.28 -39.8924 -63.0008 -44.1708 -1749.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930 2613.0855 3635.6818 5650.7352 6.7449 -92119.5318 3030.7486 0.0000 0.0000 0.0000 -77182.5359 0.0000 -77182.5359 -77182.5359 0.0000 -2886.7291 -2875.3571 369451.9076 -2886.7291 -2875.3571 LINE MINIMIZER BRACKET: DX 0.000240105 0.000783297 DU -0.121192 1.15788 DUDX -895.526 5.53362 2956.96 PRESSURE: 2931 -3425.03 -60.93 -63.4579 -60.93 -3478.01 -44.1287 -63.4579 -44.1287 -1757.02 GPRESSURE: 2931 -3414.73 -62.8778 -63.4962 -60.5578 -3462.33 -39.8713 -62.9025 -44.1432 -1749.42 ENERGY: 2931 2612.9487 3635.6584 5650.7376 6.7455 -92119.2783 3030.6588 0.0000 0.0000 0.0000 -77182.5294 0.0000 -77182.5294 -77182.5294 0.0000 -2886.6851 -2875.4944 369451.9076 -2886.6851 -2875.4944 LINE MINIMIZER BRACKET: DX 2.40105e-05 0.000783297 DU -0.00652023 1.15788 DUDX -84.735 5.53362 2956.96 PRESSURE: 2932 -3424.98 -60.9295 -63.5407 -60.9295 -3478.17 -44.1679 -63.5407 -44.1679 -1757.05 GPRESSURE: 2932 -3414.56 -62.8848 -63.5498 -60.555 -3462.3 -39.8894 -62.9865 -44.167 -1749.28 ENERGY: 2932 2613.0717 3635.6794 5650.7354 6.7450 -92119.5152 3030.7396 0.0000 0.0000 0.0000 -77182.5441 0.0000 -77182.5441 -77182.5441 0.0000 -2886.7338 -2875.3799 369451.9076 -2886.7338 -2875.3799 LINE MINIMIZER BRACKET: DX 2.16094e-05 2.40105e-06 DU -0.0147232 0.00820296 DUDX -84.735 -3.50389 5.53362 LINE MINIMIZER REDUCING GRADIENT FROM 5299.48 TO 5.29948 PRESSURE: 2933 -3419.3 -61.5615 -62.3567 -61.5615 -3471.49 -42.9912 -62.3567 -42.9912 -1751.09 GPRESSURE: 2933 -3411.32 -63.2645 -61.9672 -60.9111 -3458.5 -39.2632 -62.4114 -43.4512 -1744.23 ENERGY: 2933 2612.7972 3635.4982 5650.6957 6.7447 -92122.6706 3032.4854 0.0000 0.0000 0.0000 -77184.4493 0.0000 -77184.4493 -77184.4493 0.0000 -2880.6278 -2871.3497 369451.9076 -2880.6278 -2871.3497 PRESSURE: 2934 -3414.68 -62.1455 -61.1352 -62.1455 -3466.01 -41.9113 -61.1352 -41.9113 -1746.12 GPRESSURE: 2934 -3408.22 -63.6216 -60.3543 -61.2507 -3454.92 -38.7318 -61.8099 -42.8293 -1739.29 ENERGY: 2934 2613.3369 3635.5587 5650.6629 6.7467 -92125.9320 3034.3141 0.0000 0.0000 0.0000 -77185.3126 0.0000 -77185.3126 -77185.3126 0.0000 -2875.6066 -2867.4753 369451.9076 -2875.6066 -2867.4753 PRESSURE: 2935 -3408.18 -63.1268 -58.5862 -63.1268 -3457.97 -39.8185 -58.5862 -39.8185 -1739 GPRESSURE: 2935 -3401.94 -64.2299 -57.0725 -61.8209 -3447.76 -37.7229 -60.5284 -41.6498 -1729.6 ENERGY: 2935 2616.8654 3636.4047 5650.6184 6.7573 -92132.3648 3038.2277 0.0000 0.0000 0.0000 -77183.4913 0.0000 -77183.4913 -77183.4913 0.0000 -2868.3853 -2859.7674 369451.9076 -2868.3853 -2859.7674 LINE MINIMIZER BRACKET: DX 0.000475708 0.000951416 DU -0.863309 1.82129 DUDX -2891.33 -477.601 4376.49 PRESSURE: 2936 -3413.84 -62.2343 -60.9079 -62.2343 -3465 -41.7044 -60.9079 -41.7044 -1745.24 GPRESSURE: 2936 -3407.57 -63.6697 -60.0498 -61.2943 -3454.17 -38.6328 -61.7071 -42.7125 -1738.31 ENERGY: 2936 2613.5426 3635.5998 5650.6572 6.7474 -92126.5618 3034.6900 0.0000 0.0000 0.0000 -77185.3248 0.0000 -77185.3248 -77185.3248 0.0000 -2874.6955 -2866.6817 369451.9076 -2874.6955 -2866.6817 LINE MINIMIZER BRACKET: DX 9.51416e-05 0.000856274 DU -0.012171 1.83346 DUDX -477.601 6.05314 4376.49 PRESSURE: 2937 -3413.92 -62.2234 -60.9244 -62.2234 -3465.09 -41.7293 -60.9244 -41.7293 -1745.34 GPRESSURE: 2937 -3407.63 -63.6633 -60.074 -61.2881 -3454.24 -38.6468 -61.7106 -42.7281 -1738.41 ENERGY: 2937 2613.5206 3635.5953 5650.6578 6.7473 -92126.4983 3034.6523 0.0000 0.0000 0.0000 -77185.3251 0.0000 -77185.3251 -77185.3251 0.0000 -2874.7843 -2866.7602 369451.9076 -2874.7843 -2866.7602 LINE MINIMIZER BRACKET: DX 8.56274e-05 9.51416e-06 DU -0.0124979 0.000326919 DUDX -477.601 -42.3865 6.05314 PRESSURE: 2938 -3413.9 -62.2244 -60.9195 -62.2244 -3465.06 -41.7223 -60.9195 -41.7223 -1745.31 GPRESSURE: 2938 -3407.61 -63.663 -60.0669 -61.2877 -3454.21 -38.6429 -61.7092 -42.7237 -1738.38 ENERGY: 2938 2613.5266 3635.5965 5650.6576 6.7473 -92126.5145 3034.6627 0.0000 0.0000 0.0000 -77185.3238 0.0000 -77185.3238 -77185.3238 0.0000 -2874.7584 -2866.7374 369451.9076 -2874.7584 -2866.7374 LINE MINIMIZER BRACKET: DX 8.56274e-05 2.62725e-06 DU -0.0124979 0.00134689 DUDX -477.601 -42.3865 -29.0242 PRESSURE: 2939 -3413.92 -62.2234 -60.9244 -62.2234 -3465.09 -41.7293 -60.9244 -41.7293 -1745.34 GPRESSURE: 2939 -3407.63 -63.6633 -60.074 -61.2881 -3454.24 -38.6468 -61.7106 -42.7281 -1738.41 ENERGY: 2939 2613.5206 3635.5953 5650.6578 6.7473 -92126.4983 3034.6523 0.0000 0.0000 0.0000 -77185.3251 0.0000 -77185.3251 -77185.3251 0.0000 -2874.7843 -2866.7602 369451.9076 -2874.7843 -2866.7602 LINE MINIMIZER REDUCING GRADIENT FROM 4187.21 TO 4.18721 PRESSURE: 2940 -3402.17 -59.6366 -59.6866 -59.6366 -3452.21 -40.1805 -59.6866 -40.1805 -1733.11 GPRESSURE: 2940 -3400.78 -61.0831 -59.273 -58.6466 -3449.73 -38.5561 -61.3709 -42.4235 -1733.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940 2611.0321 3634.7709 5650.6266 6.7595 -92126.3308 3036.1066 0.0000 0.0000 0.0000 -77187.0352 0.0000 -77187.0352 -77187.0352 0.0000 -2862.4972 -2861.3927 369451.9076 -2862.4972 -2861.3927 PRESSURE: 2941 -3391.27 -57.0201 -58.4398 -57.0201 -3440.26 -38.719 -58.4398 -38.719 -1721.69 GPRESSURE: 2941 -3394.04 -58.4863 -58.4613 -55.9955 -3445.38 -38.5556 -61.0189 -42.2158 -1729.02 ENERGY: 2941 2609.2610 3634.1611 5650.6017 6.7739 -92126.2394 3037.6247 0.0000 0.0000 0.0000 -77187.8169 0.0000 -77187.8169 -77187.8169 0.0000 -2851.0743 -2856.1466 369451.9076 -2851.0743 -2856.1466 PRESSURE: 2942 -3371.67 -51.9793 -55.8108 -51.9793 -3418.83 -35.705 -55.8108 -35.705 -1701.02 GPRESSURE: 2942 -3380.48 -53.5449 -56.7073 -50.9338 -3436.83 -38.4803 -60.168 -41.7164 -1719.82 ENERGY: 2942 2607.8717 3633.5846 5650.5709 6.8096 -92125.9862 3040.8572 0.0000 0.0000 0.0000 -77186.2922 0.0000 -77186.2922 -77186.2922 0.0000 -2830.5057 -2845.7113 369451.9076 -2830.5057 -2845.7113 LINE MINIMIZER BRACKET: DX 0.000533489 0.00106698 DU -0.781721 1.52475 DUDX -2308.89 -429.57 3338.97 PRESSURE: 2943 -3388.85 -56.4245 -58.1396 -56.4245 -3437.62 -38.3795 -58.1396 -38.3795 -1719.13 GPRESSURE: 2943 -3392.47 -57.8979 -58.2629 -55.3959 -3444.39 -38.5539 -60.9247 -42.1647 -1727.93 ENERGY: 2943 2608.9537 3634.0506 5650.5969 6.7775 -92126.2081 3037.9848 0.0000 0.0000 0.0000 -77187.8446 0.0000 -77187.8446 -77187.8446 0.0000 -2848.5352 -2854.9292 369451.9076 -2848.5352 -2854.9292 LINE MINIMIZER BRACKET: DX 0.000123302 0.000943675 DU -0.0276176 1.55237 DUDX -429.57 5.01255 3338.97 PRESSURE: 2944 -3389.09 -56.4743 -58.1725 -56.4743 -3437.88 -38.4147 -58.1725 -38.4147 -1719.39 GPRESSURE: 2944 -3392.63 -57.9471 -58.2854 -55.4458 -3444.48 -38.5557 -60.9371 -42.1712 -1728.05 ENERGY: 2944 2608.9827 3634.0612 5650.5973 6.7772 -92126.2134 3037.9486 0.0000 0.0000 0.0000 -77187.8463 0.0000 -77187.8463 -77187.8463 0.0000 -2848.7894 -2855.0531 369451.9076 -2848.7894 -2855.0531 LINE MINIMIZER BRACKET: DX 0.000110972 1.23302e-05 DU -0.0294099 0.00179226 DUDX -429.57 -38.4999 5.01255 PRESSURE: 2945 -3389.06 -56.4673 -58.1705 -56.4673 -3437.86 -38.4125 -58.1705 -38.4125 -1719.37 GPRESSURE: 2945 -3392.61 -57.94 -58.2844 -55.4389 -3444.48 -38.5571 -60.9375 -42.1721 -1728.04 ENERGY: 2945 2608.9797 3634.0601 5650.5973 6.7772 -92126.2123 3037.9524 0.0000 0.0000 0.0000 -77187.8456 0.0000 -77187.8456 -77187.8456 0.0000 -2848.7622 -2855.0396 369451.9076 -2848.7622 -2855.0396 LINE MINIMIZER BRACKET: DX 0.000110972 1.29099e-06 DU -0.0294099 0.000718573 DUDX -429.57 -38.4999 -33.9376 PRESSURE: 2946 -3389.09 -56.4743 -58.1725 -56.4743 -3437.88 -38.4147 -58.1725 -38.4147 -1719.39 GPRESSURE: 2946 -3392.63 -57.9471 -58.2854 -55.4457 -3444.48 -38.5557 -60.9371 -42.1712 -1728.05 ENERGY: 2946 2608.9827 3634.0612 5650.5973 6.7772 -92126.2134 3037.9486 0.0000 0.0000 0.0000 -77187.8463 0.0000 -77187.8463 -77187.8463 0.0000 -2848.7894 -2855.0531 369451.9076 -2848.7894 -2855.0531 LINE MINIMIZER REDUCING GRADIENT FROM 4417.36 TO 4.41736 PRESSURE: 2947 -3385.01 -56.4363 -58.992 -56.4363 -3435.8 -39.4676 -58.992 -39.4676 -1714.78 GPRESSURE: 2947 -3388.4 -58.1744 -59.3119 -55.8396 -3442.47 -39.6108 -62.0512 -43.1857 -1723.1 ENERGY: 2947 2608.7532 3634.1560 5650.5687 6.7912 -92129.1925 3039.3099 0.0000 0.0000 0.0000 -77189.6134 0.0000 -77189.6134 -77189.6134 0.0000 -2845.1953 -2851.3218 369451.9076 -2845.1953 -2851.3218 PRESSURE: 2948 -3381.75 -56.356 -59.8689 -56.356 -3434.54 -40.5461 -59.8689 -40.5461 -1710.91 GPRESSURE: 2948 -3384.22 -58.3843 -60.3976 -56.2091 -3440.49 -40.6977 -63.2229 -44.2315 -1718.16 ENERGY: 2948 2609.2683 3634.4525 5650.5465 6.8078 -92132.1513 3040.7427 0.0000 0.0000 0.0000 -77190.3335 0.0000 -77190.3335 -77190.3335 0.0000 -2842.4006 -2847.6240 369451.9076 -2842.4006 -2847.6240 PRESSURE: 2949 -3377.71 -56.0055 -61.4975 -56.0055 -3434.64 -42.6675 -61.4975 -42.6675 -1705.64 GPRESSURE: 2949 -3375.99 -58.668 -62.4347 -56.7966 -3436.77 -42.8365 -65.4176 -46.3077 -1708.59 ENERGY: 2949 2612.5356 3635.6503 5650.5210 6.8485 -92138.1269 3043.8276 0.0000 0.0000 0.0000 -77188.7441 0.0000 -77188.7441 -77188.7441 0.0000 -2839.3302 -2840.4525 369451.9076 -2839.3302 -2840.4525 LINE MINIMIZER BRACKET: DX 0.000513658 0.00102732 DU -0.720079 1.58946 DUDX -2427.85 -435.692 3563.7 PRESSURE: 2950 -3381.15 -56.2958 -60.0646 -56.2958 -3434.39 -40.7494 -60.0646 -40.7494 -1710.17 GPRESSURE: 2950 -3383.31 -58.3908 -60.637 -56.2494 -3440.07 -40.9026 -63.4816 -44.4287 -1717.09 TIMING: 2950 CPU: 409.875, 0.140692/step Wall: 409.875, 0.140692/step, 0.0410351 hours remaining, 2583.757812 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: 2950 2609.4813 3634.5447 5650.5424 6.8118 -92132.8073 3041.0672 0.0000 0.0000 0.0000 -77190.3599 0.0000 -77190.3599 -77190.3599 0.0000 -2841.9024 -2846.8258 369451.9076 -2841.9024 -2846.8258 LINE MINIMIZER BRACKET: DX 0.000112864 0.000914451 DU -0.0263652 1.61582 DUDX -435.692 2.54631 3563.7 LINE MINIMIZER REDUCING GRADIENT FROM 5651.05 TO 5.65105 PRESSURE: 2951 -3387.73 -55.6733 -60.4355 -55.6733 -3438.79 -40.7788 -60.4355 -40.7788 -1713.39 GPRESSURE: 2951 -3385.71 -57.7308 -60.6794 -56.1461 -3438.5 -40.0677 -63.941 -43.5196 -1713.17 ENERGY: 2951 2611.0006 3635.3636 5650.5175 6.8240 -92138.8802 3042.7973 0.0000 0.0000 0.0000 -77192.3771 0.0000 -77192.3771 -77192.3771 0.0000 -2846.6385 -2845.7947 369451.9076 -2846.6385 -2845.7947 PRESSURE: 2952 -3395.3 -55.0648 -60.8025 -55.0648 -3444.14 -40.8379 -60.8025 -40.8379 -1717.63 GPRESSURE: 2952 -3388.1 -57.107 -60.7152 -56.0714 -3436.83 -39.2666 -64.3913 -42.648 -1709.3 ENERGY: 2952 2613.3493 3636.4063 5650.5005 6.8391 -92144.8967 3044.6188 0.0000 0.0000 0.0000 -77193.1826 0.0000 -77193.1826 -77193.1826 0.0000 -2852.3577 -2844.7418 369451.9076 -2852.3577 -2844.7418 PRESSURE: 2953 -3413.59 -53.8173 -61.5238 -53.8173 -3458.15 -40.7878 -61.5238 -40.7878 -1729.12 GPRESSURE: 2953 -3392.98 -55.8737 -60.7471 -55.9273 -3433.71 -37.5271 -65.2558 -40.7672 -1701.68 ENERGY: 2953 2620.5464 3639.1624 5650.4900 6.8777 -92156.9660 3048.5438 0.0000 0.0000 0.0000 -77191.3458 0.0000 -77191.3458 -77191.3458 0.0000 -2866.9556 -2842.7875 369451.9076 -2866.9556 -2842.7875 LINE MINIMIZER BRACKET: DX 0.000449576 0.000899151 DU -0.805482 1.83686 DUDX -3104.43 -548.558 4599.66 PRESSURE: 2954 -3397.05 -54.9326 -60.8971 -54.9326 -3445.46 -40.8436 -60.8971 -40.8436 -1718.7 GPRESSURE: 2954 -3388.61 -56.9729 -60.737 -56.0552 -3436.53 -39.092 -64.5023 -42.4595 -1708.53 ENERGY: 2954 2613.9531 3636.6557 5650.4979 6.8427 -92146.2001 3045.0163 0.0000 0.0000 0.0000 -77193.2345 0.0000 -77193.2345 -77193.2345 0.0000 -2853.7331 -2844.5554 369451.9076 -2853.7331 -2844.5554 LINE MINIMIZER BRACKET: DX 9.51665e-05 0.000803985 DU -0.0518602 1.88872 DUDX -548.558 -6.06967 4599.66 PRESSURE: 2955 -3398.52 -54.8411 -60.9672 -54.8411 -3446.58 -40.8535 -60.9672 -40.8535 -1719.57 GPRESSURE: 2955 -3389.01 -56.8798 -60.7434 -56.0618 -3436.24 -38.9496 -64.5852 -42.3041 -1707.81 ENERGY: 2955 2614.4922 3636.8742 5650.4960 6.8458 -92147.2591 3045.3554 0.0000 0.0000 0.0000 -77193.1956 0.0000 -77193.1956 -77193.1956 0.0000 -2854.8873 -2844.3555 369451.9076 -2854.8873 -2844.3555 LINE MINIMIZER BRACKET: DX 9.51665e-05 8.03985e-05 DU -0.0518602 0.0388968 DUDX -548.558 -6.06967 452.389 PRESSURE: 2956 -3397.2 -54.9228 -60.9032 -54.9228 -3445.56 -40.8335 -60.9032 -40.8335 -1718.78 GPRESSURE: 2956 -3388.66 -56.9624 -60.7375 -56.0553 -3436.49 -39.0667 -64.5103 -42.4326 -1708.45 ENERGY: 2956 2614.0058 3636.6772 5650.4977 6.8430 -92146.3055 3045.0501 0.0000 0.0000 0.0000 -77193.2318 0.0000 -77193.2318 -77193.2318 0.0000 -2853.8465 -2844.5348 369451.9076 -2853.8465 -2844.5348 LINE MINIMIZER BRACKET: DX 9.51665e-05 8.03985e-06 DU -0.0518602 0.00271911 DUDX -548.558 -6.06967 39.7184 PRESSURE: 2957 -3397.06 -54.9326 -60.8974 -54.9326 -3445.47 -40.8426 -60.8974 -40.8426 -1718.7 GPRESSURE: 2957 -3388.62 -56.9728 -60.7366 -56.0562 -3436.52 -39.0897 -64.5028 -42.4567 -1708.52 ENERGY: 2957 2613.9583 3636.6578 5650.4979 6.8427 -92146.2092 3045.0197 0.0000 0.0000 0.0000 -77193.2328 0.0000 -77193.2328 -77193.2328 0.0000 -2853.7429 -2844.5518 369451.9076 -2853.7429 -2844.5518 LINE MINIMIZER BRACKET: DX 9.51665e-05 8.03985e-07 DU -0.0518602 0.00171313 DUDX -548.558 -6.06967 -1.48335 PRESSURE: 2958 -3397.05 -54.9326 -60.8971 -54.9326 -3445.46 -40.8436 -60.8971 -40.8436 -1718.7 GPRESSURE: 2958 -3388.61 -56.9729 -60.737 -56.0552 -3436.53 -39.092 -64.5023 -42.4595 -1708.53 ENERGY: 2958 2613.9531 3636.6557 5650.4979 6.8427 -92146.2001 3045.0163 0.0000 0.0000 0.0000 -77193.2345 0.0000 -77193.2345 -77193.2345 0.0000 -2853.7331 -2844.5554 369451.9076 -2853.7331 -2844.5554 LINE MINIMIZER REDUCING GRADIENT FROM 4230.09 TO 4.23009 PRESSURE: 2959 -3396.55 -55.3469 -61.1588 -55.3469 -3444.74 -40.3359 -61.1588 -40.3359 -1716.67 GPRESSURE: 2959 -3388.42 -56.8744 -60.2481 -56.5281 -3437.71 -38.9149 -64.4776 -42.0376 -1708.37 ENERGY: 2959 2613.4253 3636.7781 5650.4548 6.8325 -92148.8447 3046.4595 0.0000 0.0000 0.0000 -77194.8945 0.0000 -77194.8945 -77194.8945 0.0000 -2852.6497 -2844.8347 369451.9076 -2852.6497 -2844.8347 PRESSURE: 2960 -3396.96 -55.6833 -61.3618 -55.6833 -3444.92 -39.7807 -61.3618 -39.7807 -1715.45 GPRESSURE: 2960 -3388.37 -56.7148 -59.6942 -56.9326 -3439.03 -38.6891 -64.3861 -41.5729 -1708.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960 2613.5914 3637.0979 5650.4173 6.8241 -92151.5713 3047.9741 0.0000 0.0000 0.0000 -77195.6667 0.0000 -77195.6667 -77195.6667 0.0000 -2852.4443 -2845.2321 369451.9076 -2852.4443 -2845.2321 PRESSURE: 2961 -3400.11 -56.4127 -61.8826 -56.4127 -3447.68 -38.5873 -61.8826 -38.5873 -1715.29 GPRESSURE: 2961 -3388.27 -56.4863 -58.6754 -57.8232 -3441.7 -38.1726 -64.2944 -40.5881 -1708.21 ENERGY: 2961 2616.0058 3638.3301 5650.3587 6.8121 -92156.9791 3051.2216 0.0000 0.0000 0.0000 -77194.2508 0.0000 -77194.2508 -77194.2508 0.0000 -2854.3600 -2846.0626 369451.9076 -2854.3600 -2846.0626 LINE MINIMIZER BRACKET: DX 0.000517704 0.00103541 DU -0.772176 1.41586 DUDX -2376.79 -522.172 3198.79 PRESSURE: 2962 -3397.17 -55.7427 -61.4342 -55.7427 -3445.06 -39.6381 -61.4342 -39.6381 -1715.21 GPRESSURE: 2962 -3388.32 -56.6389 -59.555 -57.0121 -3439.34 -38.6378 -64.3752 -41.4589 -1708.24 ENERGY: 2962 2613.7596 3637.2211 5650.4079 6.8220 -92152.2819 3048.4053 0.0000 0.0000 0.0000 -77195.6660 0.0000 -77195.6660 -77195.6660 0.0000 -2852.4823 -2845.3007 369451.9076 -2852.4823 -2845.3007 LINE MINIMIZER BRACKET: DX 0.000517704 0.000143061 DU -0.772176 0.000700843 DUDX -2376.79 -522.172 -9.12832 PRESSURE: 2963 -3396.96 -55.6833 -61.3618 -55.6833 -3444.92 -39.7807 -61.3618 -39.7807 -1715.45 GPRESSURE: 2963 -3388.37 -56.7148 -59.6942 -56.9326 -3439.03 -38.6891 -64.3861 -41.573 -1708.3 ENERGY: 2963 2613.5914 3637.0979 5650.4173 6.8241 -92151.5713 3047.9741 0.0000 0.0000 0.0000 -77195.6667 0.0000 -77195.6667 -77195.6667 0.0000 -2852.4443 -2845.2321 369451.9076 -2852.4443 -2845.2321 LINE MINIMIZER REDUCING GRADIENT FROM 4261.04 TO 4.26104 PRESSURE: 2964 -3391.8 -56.8981 -61.8367 -56.8981 -3439.5 -39.853 -61.8367 -39.853 -1706.89 GPRESSURE: 2964 -3388.27 -56.8064 -59.5448 -57.806 -3439.37 -39.796 -63.9613 -42.1137 -1707.93 ENERGY: 2964 2611.1254 3636.7604 5650.3529 6.8016 -92151.4475 3048.9221 0.0000 0.0000 0.0000 -77197.4850 0.0000 -77197.4850 -77197.4850 0.0000 -2846.0640 -2845.1884 369451.9076 -2846.0640 -2845.1884 PRESSURE: 2965 -3387.35 -58.0632 -62.3476 -58.0632 -3434.94 -39.8678 -62.3476 -39.8678 -1698.99 GPRESSURE: 2965 -3388.18 -56.8698 -59.4179 -58.6437 -3439.85 -40.8552 -63.5621 -42.6101 -1707.57 ENERGY: 2965 2609.2965 3636.6287 5650.2948 6.7822 -92151.3479 3049.9350 0.0000 0.0000 0.0000 -77198.4108 0.0000 -77198.4108 -77198.4108 0.0000 -2840.4268 -2845.2025 369451.9076 -2840.4268 -2845.2025 PRESSURE: 2966 -3380.56 -60.3655 -63.3806 -60.3655 -3428.05 -39.9511 -63.3806 -39.9511 -1685.45 GPRESSURE: 2966 -3388.06 -57.0393 -59.1376 -60.3413 -3440.91 -43.0635 -62.7433 -43.7056 -1707.15 ENERGY: 2966 2607.5477 3636.9822 5650.1972 6.7523 -92151.1947 3052.1584 0.0000 0.0000 0.0000 -77197.5568 0.0000 -77197.5568 -77197.5568 0.0000 -2831.3513 -2845.3739 369451.9076 -2831.3513 -2845.3739 LINE MINIMIZER BRACKET: DX 0.000538497 0.00107699 DU -0.925816 0.853936 DUDX -2578.12 -895.623 2473.38 PRESSURE: 2967 -3385.27 -58.6893 -62.6347 -58.6893 -3432.81 -39.8775 -62.6347 -39.8775 -1695.07 GPRESSURE: 2967 -3388.14 -56.9216 -59.3606 -59.1054 -3440.11 -41.426 -63.362 -42.8801 -1707.38 ENERGY: 2967 2608.5847 3636.6423 5650.2665 6.7731 -92151.2846 3050.4989 0.0000 0.0000 0.0000 -77198.5192 0.0000 -77198.5192 -77198.5192 0.0000 -2837.7168 -2845.2115 369451.9076 -2837.7168 -2845.2115 LINE MINIMIZER BRACKET: DX 0.00028563 0.000791363 DU -0.108393 0.962329 DUDX -895.623 -2.78156 2473.38 LINE MINIMIZER REDUCING GRADIENT FROM 5530.25 TO 5.53025 PRESSURE: 2968 -3380.78 -55.5032 -63.0033 -55.5032 -3431.89 -39.528 -63.0033 -39.528 -1693.76 GPRESSURE: 2968 -3384.24 -52.7051 -59.3172 -56.1251 -3437.38 -41.226 -63.4139 -41.8322 -1705.8 ENERGY: 2968 2607.9900 3637.0475 5650.1883 6.7541 -92154.2235 3051.8049 0.0000 0.0000 0.0000 -77200.4386 0.0000 -77200.4386 -77200.4386 0.0000 -2835.4786 -2842.4749 369451.9076 -2835.4786 -2842.4749 PRESSURE: 2969 -3377.33 -52.3013 -63.31 -52.3013 -3432.07 -39.1804 -63.31 -39.1804 -1693.36 GPRESSURE: 2969 -3380.39 -48.4987 -59.192 -53.1432 -3434.75 -41.0497 -63.3933 -40.8159 -1704.18 ENERGY: 2969 2608.1964 3637.6952 5650.1183 6.7389 -92157.1613 3053.2017 0.0000 0.0000 0.0000 -77201.2107 0.0000 -77201.2107 -77201.2107 0.0000 -2834.2518 -2839.7736 369451.9076 -2834.2518 -2839.7736 PRESSURE: 2970 -3373.26 -45.8175 -63.9906 -45.8175 -3435.36 -38.3718 -63.9906 -38.3718 -1695.45 GPRESSURE: 2970 -3372.56 -40.0757 -58.9638 -47.1394 -3429.47 -40.6501 -63.3681 -38.7386 -1701.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970 2611.0223 3639.7172 5650.0025 6.7199 -92162.9014 3056.2730 0.0000 0.0000 0.0000 -77199.1665 0.0000 -77199.1665 -77199.1665 0.0000 -2834.6894 -2834.3441 369451.9076 -2834.6894 -2834.3441 LINE MINIMIZER BRACKET: DX 0.000442597 0.000885194 DU -0.77213 2.04426 DUDX -2980.19 -423.008 4720.51 PRESSURE: 2971 -3376.75 -51.6877 -63.3914 -51.6877 -3432.18 -39.0833 -63.3914 -39.0833 -1693.38 GPRESSURE: 2971 -3379.6 -47.6855 -59.1846 -52.5742 -3434.18 -40.9904 -63.4066 -40.587 -1703.84 ENERGY: 2971 2608.3340 3637.8538 5650.1052 6.7363 -92157.7219 3053.4921 0.0000 0.0000 0.0000 -77201.2004 0.0000 -77201.2004 -77201.2004 0.0000 -2834.0996 -2839.2092 369451.9076 -2834.0996 -2839.2092 LINE MINIMIZER BRACKET: DX 0.000442597 8.85194e-05 DU -0.77213 0.0103113 DUDX -2980.19 -423.008 89.1064 PRESSURE: 2972 -3377.09 -52.0518 -63.337 -52.0518 -3432.09 -39.1552 -63.337 -39.1552 -1693.37 GPRESSURE: 2972 -3380.07 -48.1705 -59.1853 -52.9116 -3434.52 -41.0387 -63.3935 -40.738 -1704.06 ENERGY: 2972 2608.2465 3637.7563 5650.1131 6.7379 -92157.3783 3053.3151 0.0000 0.0000 0.0000 -77201.2094 0.0000 -77201.2094 -77201.2094 0.0000 -2834.1844 -2839.5491 369451.9076 -2834.1844 -2839.5491 LINE MINIMIZER BRACKET: DX 0.000442597 3.47032e-05 DU -0.77213 0.00132103 DUDX -2980.19 -423.008 -222.339 PRESSURE: 2973 -3377.33 -52.3013 -63.31 -52.3013 -3432.07 -39.1804 -63.31 -39.1804 -1693.36 GPRESSURE: 2973 -3380.39 -48.4987 -59.192 -53.1432 -3434.75 -41.0497 -63.3933 -40.8159 -1704.18 ENERGY: 2973 2608.1964 3637.6952 5650.1183 6.7389 -92157.1613 3053.2017 0.0000 0.0000 0.0000 -77201.2107 0.0000 -77201.2107 -77201.2107 0.0000 -2834.2518 -2839.7736 369451.9076 -2834.2518 -2839.7736 LINE MINIMIZER REDUCING GRADIENT FROM 4683 TO 4.683 PRESSURE: 2974 -3382.11 -51.8465 -63.7821 -51.8465 -3438.63 -39.198 -63.7821 -39.198 -1699.33 GPRESSURE: 2974 -3379.1 -48.0719 -60.161 -53.3073 -3433.5 -40.0981 -64.6641 -39.5744 -1700.57 ENERGY: 2974 2610.5356 3638.6158 5650.0920 6.7340 -92163.3308 3054.4061 0.0000 0.0000 0.0000 -77202.9473 0.0000 -77202.9473 -77202.9473 0.0000 -2840.0206 -2837.7226 369451.9076 -2840.0206 -2837.7226 PRESSURE: 2975 -3387.7 -51.4062 -64.3251 -51.4062 -3446.03 -39.1543 -64.3251 -39.1543 -1706.19 GPRESSURE: 2975 -3377.84 -47.6766 -61.1784 -53.5024 -3432.3 -39.1075 -65.9916 -38.2974 -1697.08 ENERGY: 2975 2613.6092 3639.7624 5650.0726 6.7307 -92169.5329 3055.6816 0.0000 0.0000 0.0000 -77203.6764 0.0000 -77203.6764 -77203.6764 0.0000 -2846.6410 -2835.7390 369451.9076 -2846.6410 -2835.7390 PRESSURE: 2976 -3401.61 -50.4417 -65.394 -50.4417 -3463.54 -39.0277 -65.394 -39.0277 -1722.31 GPRESSURE: 2976 -3375.66 -46.8474 -63.1514 -53.8463 -3430.19 -37.1676 -68.5727 -35.7983 -1690.2 ENERGY: 2976 2621.9678 3642.7338 5650.0542 6.7289 -92182.0859 3058.4493 0.0000 0.0000 0.0000 -77202.1519 0.0000 -77202.1519 -77202.1519 0.0000 -2862.4882 -2832.0180 369451.9076 -2862.4882 -2832.0180 LINE MINIMIZER BRACKET: DX 0.000497382 0.000994765 DU -0.729078 1.52452 DUDX -2620.5 -552.781 3601.64 PRESSURE: 2977 -3389.33 -51.3126 -64.488 -51.3126 -3448.14 -39.1532 -64.488 -39.1532 -1708.11 GPRESSURE: 2977 -3377.52 -47.5978 -61.4647 -53.5796 -3431.99 -38.8594 -66.3573 -37.9752 -1696.13 ENERGY: 2977 2614.5474 3640.1042 5650.0686 6.7301 -92171.1714 3056.0317 0.0000 0.0000 0.0000 -77203.6894 0.0000 -77203.6894 -77203.6894 0.0000 -2848.5271 -2835.2129 369451.9076 -2848.5271 -2835.2129 LINE MINIMIZER BRACKET: DX 0.000131847 0.000862918 DU -0.0129423 1.53747 DUDX -552.781 -3.72641 3601.64 LINE MINIMIZER REDUCING GRADIENT FROM 4529.76 TO 4.52976 PRESSURE: 2978 -3389.32 -51.872 -64.552 -51.872 -3445.91 -39.1612 -64.552 -39.1612 -1704.52 GPRESSURE: 2978 -3376.28 -47.6606 -62.7937 -53.1974 -3429.97 -39.0877 -66.7545 -38.2564 -1691.75 ENERGY: 2978 2614.6851 3639.9955 5650.0541 6.7386 -92173.9774 3057.0349 0.0000 0.0000 0.0000 -77205.4693 0.0000 -77205.4693 -77205.4693 0.0000 -2846.5838 -2832.6651 369451.9076 -2846.5838 -2832.6651 PRESSURE: 2979 -3390.06 -52.5223 -64.6831 -52.5223 -3444.43 -39.1683 -64.6831 -39.1683 -1701.71 GPRESSURE: 2979 -3375 -47.8348 -64.1658 -52.9291 -3427.87 -39.3377 -67.1974 -38.5607 -1687.38 ENERGY: 2979 2615.4527 3640.0833 5650.0462 6.7496 -92176.7235 3058.1054 0.0000 0.0000 0.0000 -77206.2862 0.0000 -77206.2862 -77206.2862 0.0000 -2845.3986 -2830.0860 369451.9076 -2845.3986 -2830.0860 PRESSURE: 2980 -3394.14 -53.8286 -64.9795 -53.8286 -3443.92 -39.1644 -64.9795 -39.1644 -1698.55 GPRESSURE: 2980 -3372.64 -48.2607 -66.8746 -52.4426 -3423.73 -39.8705 -68.0339 -39.2119 -1678.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980 2618.8782 3640.8496 5650.0503 6.7795 -92182.2593 3060.4517 0.0000 0.0000 0.0000 -77205.2501 0.0000 -77205.2501 -77205.2501 0.0000 -2845.5343 -2825.0699 369451.9076 -2845.5343 -2825.0699 LINE MINIMIZER BRACKET: DX 0.000482593 0.000965187 DU -0.816904 1.03613 DUDX -2681.79 -832.618 2874.83 PRESSURE: 2981 -3390.69 -52.8226 -64.7628 -52.8226 -3444.06 -39.1614 -64.7628 -39.1614 -1700.79 GPRESSURE: 2981 -3374.49 -47.9351 -64.7804 -52.829 -3426.98 -39.442 -67.4047 -38.6875 -1685.55 ENERGY: 2981 2615.9856 3640.1835 5650.0448 6.7553 -92177.9607 3058.5944 0.0000 0.0000 0.0000 -77206.3970 0.0000 -77206.3970 -77206.3970 0.0000 -2845.1777 -2829.0083 369451.9076 -2845.1777 -2829.0083 LINE MINIMIZER BRACKET: DX 0.000210803 0.000754384 DU -0.110835 1.14697 DUDX -832.618 -24.5136 2874.83 PRESSURE: 2982 -3390.91 -52.9294 -64.792 -52.9294 -3443.94 -39.1956 -64.792 -39.1956 -1700.47 GPRESSURE: 2982 -3374.28 -47.9698 -65.0009 -52.796 -3426.64 -39.5179 -67.4776 -38.7722 -1684.87 ENERGY: 2982 2616.2056 3640.2284 5650.0447 6.7574 -92178.3752 3058.7725 0.0000 0.0000 0.0000 -77206.3666 0.0000 -77206.3666 -77206.3666 0.0000 -2845.1073 -2828.5945 369451.9076 -2845.1073 -2828.5945 LINE MINIMIZER BRACKET: DX 0.000210803 7.54384e-05 DU -0.110835 0.0304473 DUDX -832.618 -24.5136 264.889 PRESSURE: 2983 -3390.71 -52.8371 -64.7686 -52.8371 -3444.06 -39.1607 -64.7686 -39.1607 -1700.76 GPRESSURE: 2983 -3374.47 -47.9424 -64.805 -52.8292 -3426.96 -39.4463 -67.4154 -38.6915 -1685.49 ENERGY: 2983 2616.0069 3640.1878 5650.0448 6.7555 -92178.0084 3058.6121 0.0000 0.0000 0.0000 -77206.4013 0.0000 -77206.4013 -77206.4013 0.0000 -2845.1764 -2828.9737 369451.9076 -2845.1764 -2828.9737 LINE MINIMIZER BRACKET: DX 7.54384e-06 6.78945e-05 DU -0.00426682 0.0347141 DUDX -24.5136 4.41502 264.889 LINE MINIMIZER REDUCING GRADIENT FROM 5349.93 TO 5.34993 PRESSURE: 2984 -3380.49 -52.0356 -64.2129 -52.0356 -3433.7 -38.8375 -64.2129 -38.8375 -1689.87 GPRESSURE: 2984 -3371.74 -46.4127 -65.1515 -50.8035 -3424.41 -40.5388 -66.5198 -39.574 -1682.27 ENERGY: 2984 2613.2456 3639.0857 5650.0111 6.7733 -92177.1496 3059.8715 0.0000 0.0000 0.0000 -77208.1625 0.0000 -77208.1625 -77208.1625 0.0000 -2834.6885 -2826.1405 369451.9076 -2834.6885 -2826.1405 PRESSURE: 2985 -3371.3 -51.2046 -63.6038 -51.2046 -3424.4 -38.484 -63.6038 -38.484 -1679.93 GPRESSURE: 2985 -3369.11 -44.8764 -65.413 -48.7643 -3421.97 -41.6282 -65.5379 -40.4604 -1679.14 ENERGY: 2985 2611.3337 3638.2113 5649.9837 6.7945 -92176.3245 3061.2080 0.0000 0.0000 0.0000 -77208.7934 0.0000 -77208.7934 -77208.7934 0.0000 -2825.2099 -2823.4034 369451.9076 -2825.2099 -2823.4034 PRESSURE: 2986 -3356 -49.5182 -62.5365 -49.5182 -3408.95 -37.7148 -62.5365 -37.7148 -1663.03 GPRESSURE: 2986 -3364.09 -41.8531 -65.9965 -44.7209 -3417.45 -43.821 -63.6281 -42.2648 -1673.21 ENERGY: 2986 2610.0601 3637.1460 5649.9477 6.8475 -92174.8227 3064.1168 0.0000 0.0000 0.0000 -77206.7046 0.0000 -77206.7046 -77206.7046 0.0000 -2809.3258 -2818.2531 369451.9076 -2809.3258 -2818.2531 LINE MINIMIZER BRACKET: DX 0.000441328 0.000882655 DU -0.630844 2.08876 DUDX -2739.51 -127.424 5110.55 PRESSURE: 2987 -3369.63 -51.0203 -63.4904 -51.0203 -3422.69 -38.4328 -63.4904 -38.4328 -1678.09 GPRESSURE: 2987 -3368.63 -44.5537 -65.471 -48.3383 -3421.52 -41.8691 -65.3474 -40.6598 -1678.55 ENERGY: 2987 2611.0533 3638.0637 5649.9790 6.7992 -92176.1960 3061.4846 0.0000 0.0000 0.0000 -77208.8162 0.0000 -77208.8162 -77208.8162 0.0000 -2823.4692 -2822.9011 369451.9076 -2823.4692 -2822.9011 LINE MINIMIZER BRACKET: DX 8.82655e-05 0.00079439 DU -0.0228586 2.11162 DUDX -127.424 395.285 5110.55 PRESSURE: 2988 -3370.13 -51.0728 -63.5277 -51.0728 -3423.21 -38.4403 -63.5277 -38.4403 -1678.65 GPRESSURE: 2988 -3368.77 -44.6482 -65.4563 -48.4648 -3421.66 -41.7882 -65.4077 -40.5915 -1678.74 ENERGY: 2988 2611.1344 3638.1073 5649.9804 6.7978 -92176.2407 3061.4007 0.0000 0.0000 0.0000 -77208.8201 0.0000 -77208.8201 -77208.8201 0.0000 -2823.9970 -2823.0584 369451.9076 -2823.9970 -2823.0584 LINE MINIMIZER BRACKET: DX 6.16018e-05 2.66637e-05 DU -0.0267575 0.00389884 DUDX -127.424 237.337 395.285 PRESSURE: 2989 -3370.33 -51.0992 -63.547 -51.0992 -3423.41 -38.4434 -63.547 -38.4434 -1678.87 GPRESSURE: 2989 -3368.82 -44.6918 -65.4547 -48.5211 -3421.71 -41.7551 -65.4365 -40.5641 -1678.8 ENERGY: 2989 2611.1684 3638.1254 5649.9809 6.7972 -92176.2486 3061.3665 0.0000 0.0000 0.0000 -77208.8101 0.0000 -77208.8101 -77208.8101 0.0000 -2824.2027 -2823.1117 369451.9076 -2824.2027 -2823.1117 LINE MINIMIZER BRACKET: DX 1.08831e-05 2.66637e-05 DU -0.0100187 0.00389884 DUDX 172.826 237.337 395.285 PRESSURE: 2990 -3370.13 -51.0728 -63.5277 -51.0728 -3423.21 -38.4403 -63.5277 -38.4403 -1678.65 GPRESSURE: 2990 -3368.77 -44.6482 -65.4563 -48.4648 -3421.66 -41.7882 -65.4077 -40.5915 -1678.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990 2611.1344 3638.1073 5649.9804 6.7978 -92176.2407 3061.4007 0.0000 0.0000 0.0000 -77208.8201 0.0000 -77208.8201 -77208.8201 0.0000 -2823.9970 -2823.0584 369451.9076 -2823.9970 -2823.0584 LINE MINIMIZER REDUCING GRADIENT FROM 5298.27 TO 5.29827 PRESSURE: 2991 -3362.54 -52.105 -63.54 -52.105 -3415.28 -37.2007 -63.54 -37.2007 -1671.36 GPRESSURE: 2991 -3368.81 -46.136 -65.3196 -49.79 -3419.31 -41.549 -64.7276 -39.7895 -1675.37 ENERGY: 2991 2609.4747 3637.1806 5649.9681 6.8177 -92176.8413 3062.7408 0.0000 0.0000 0.0000 -77210.6594 0.0000 -77210.6594 -77210.6594 0.0000 -2816.3916 -2821.1626 369451.9076 -2816.3916 -2821.1626 PRESSURE: 2992 -3355.94 -53.1156 -63.5623 -53.1156 -3408.34 -35.9625 -63.5623 -35.9625 -1665.02 GPRESSURE: 2992 -3368.88 -47.6143 -65.1602 -51.1026 -3416.99 -41.3324 -64.0098 -39.0252 -1672.06 ENERGY: 2992 2608.5084 3636.4689 5649.9620 6.8403 -92177.4469 3064.1555 0.0000 0.0000 0.0000 -77211.5119 0.0000 -77211.5119 -77211.5119 0.0000 -2809.7660 -2819.3095 369451.9076 -2809.7660 -2819.3095 PRESSURE: 2993 -3345.67 -55.183 -63.7966 -55.183 -3397.23 -33.3776 -63.7966 -33.3776 -1655.11 GPRESSURE: 2993 -3369.09 -50.6703 -64.911 -53.8031 -3412.29 -40.8927 -62.66 -37.507 -1665.5 ENERGY: 2993 2608.6617 3635.6907 5649.9679 6.8932 -92178.5669 3067.2144 0.0000 0.0000 0.0000 -77210.1390 0.0000 -77210.1390 -77210.1390 0.0000 -2799.3384 -2815.6267 369451.9076 -2799.3384 -2815.6267 LINE MINIMIZER BRACKET: DX 0.000432466 0.000864931 DU -0.852497 1.37292 DUDX -3032.47 -762.636 3800.74 PRESSURE: 2994 -3354.01 -53.4785 -63.5802 -53.4785 -3406.3 -35.5399 -63.5802 -35.5399 -1663.19 GPRESSURE: 2994 -3368.92 -48.1336 -65.108 -51.5663 -3416.26 -41.2488 -63.7828 -38.7653 -1671.01 ENERGY: 2994 2608.3440 3636.2842 5649.9613 6.8482 -92177.6537 3064.6308 0.0000 0.0000 0.0000 -77211.5852 0.0000 -77211.5852 -77211.5852 0.0000 -2807.8357 -2818.7280 369451.9076 -2807.8357 -2818.7280 LINE MINIMIZER BRACKET: DX 0.000140349 0.000724582 DU -0.0733564 1.44627 DUDX -762.636 -24.6202 3800.74 PRESSURE: 2995 -3353.03 -53.6516 -63.5829 -53.6516 -3405.27 -35.345 -63.5829 -35.345 -1662.24 GPRESSURE: 2995 -3368.9 -48.3885 -65.0737 -51.7924 -3415.85 -41.23 -63.6568 -38.6558 -1670.43 ENERGY: 2995 2608.2877 3636.1976 5649.9612 6.8524 -92177.7268 3064.8794 0.0000 0.0000 0.0000 -77211.5485 0.0000 -77211.5485 -77211.5485 0.0000 -2806.8442 -2818.3941 369451.9076 -2806.8442 -2818.3941 LINE MINIMIZER BRACKET: DX 0.000140349 7.24582e-05 DU -0.0733564 0.0367629 DUDX -762.636 -24.6202 356.923 PRESSURE: 2996 -3353.92 -53.4986 -63.5775 -53.4986 -3406.2 -35.5253 -63.5775 -35.5253 -1663.09 GPRESSURE: 2996 -3368.92 -48.1621 -65.1017 -51.5921 -3416.22 -41.2521 -63.7676 -38.7594 -1670.95 ENERGY: 2996 2608.3375 3636.2752 5649.9612 6.8486 -92177.6629 3064.6556 0.0000 0.0000 0.0000 -77211.5847 0.0000 -77211.5847 -77211.5847 0.0000 -2807.7373 -2818.6964 369451.9076 -2807.7373 -2818.6964 LINE MINIMIZER BRACKET: DX 0.000140349 7.24582e-06 DU -0.0733564 0.000564123 DUDX -762.636 -24.6202 13.5134 PRESSURE: 2997 -3354 -53.4806 -63.5821 -53.4806 -3406.29 -35.5365 -63.5821 -35.5365 -1663.18 GPRESSURE: 2997 -3368.92 -48.1366 -65.1095 -51.5692 -3416.25 -41.2477 -63.7831 -38.7629 -1671.01 ENERGY: 2997 2608.3432 3636.2831 5649.9613 6.8483 -92177.6571 3064.6338 0.0000 0.0000 0.0000 -77211.5874 0.0000 -77211.5874 -77211.5874 0.0000 -2807.8262 -2818.7265 369451.9076 -2807.8262 -2818.7265 LINE MINIMIZER BRACKET: DX 8.70423e-07 6.3754e-06 DU -0.00220111 0.00276523 DUDX -24.6202 -20.0512 13.5134 PRESSURE: 2998 -3353.99 -53.4816 -63.5817 -53.4816 -3406.29 -35.5371 -63.5817 -35.5371 -1663.17 GPRESSURE: 2998 -3368.92 -48.1385 -65.1089 -51.5708 -3416.25 -41.2498 -63.7818 -38.7639 -1671 ENERGY: 2998 2608.3426 3636.2823 5649.9613 6.8483 -92177.6586 3064.6360 0.0000 0.0000 0.0000 -77211.5882 0.0000 -77211.5882 -77211.5882 0.0000 -2807.8184 -2818.7246 369451.9076 -2807.8184 -2818.7246 LINE MINIMIZER BRACKET: DX 6.3754e-07 5.73786e-06 DU -0.000734184 0.00349942 DUDX -20.0512 -16.6985 13.5134 PRESSURE: 2999 -3353.99 -53.4834 -63.5814 -53.4834 -3406.28 -35.5379 -63.5814 -35.5379 -1663.17 GPRESSURE: 2999 -3368.92 -48.141 -65.1083 -51.5728 -3416.25 -41.2521 -63.7805 -38.7657 -1671 ENERGY: 2999 2608.3421 3636.2816 5649.9613 6.8483 -92177.6601 3064.6380 0.0000 0.0000 0.0000 -77211.5889 0.0000 -77211.5889 -77211.5889 0.0000 -2807.8114 -2818.7230 369451.9076 -2807.8114 -2818.7230 LINE MINIMIZER BRACKET: DX 5.73786e-07 5.16407e-06 DU -0.000717206 0.00421662 DUDX -16.6985 -13.6846 13.5134 PRESSURE: 3000 -3353.98 -53.4834 -63.5809 -53.4834 -3406.27 -35.5381 -63.5809 -35.5381 -1663.16 GPRESSURE: 3000 -3368.92 -48.1417 -65.1076 -51.5733 -3416.25 -41.2534 -63.7792 -38.7665 -1671 TIMING: 3000 CPU: 416.964, 0.14179/step Wall: 416.964, 0.14179/step, 0.0393861 hours remaining, 2583.894531 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: 3000 2608.3416 3636.2810 5649.9613 6.8484 -92177.6620 3064.6397 0.0000 0.0000 0.0000 -77211.5901 0.0000 -77211.5901 -77211.5901 0.0000 -2807.8056 -2818.7218 369451.9076 -2807.8056 -2818.7218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LINE MINIMIZER BRACKET: DX 5.16407e-07 4.64767e-06 DU -0.00115479 0.00537142 DUDX -13.6846 -10.9724 13.5134 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3001 -3353.97 -53.4853 -63.5808 -53.4853 -3406.27 -35.5373 -63.5808 -35.5373 -1663.16 GPRESSURE: 3001 -3368.92 -48.144 -65.1074 -51.5756 -3416.25 -41.2537 -63.7783 -38.7663 -1670.99 ENERGY: 3001 2608.3412 3636.2804 5649.9613 6.8484 -92177.6616 3064.6413 0.0000 0.0000 0.0000 -77211.5891 0.0000 -77211.5891 -77211.5891 0.0000 -2807.7983 -2818.7188 369451.9076 -2807.7983 -2818.7188 LINE MINIMIZER BRACKET: DX 5.16407e-07 4.64767e-07 DU -0.00115479 0.000993654 DUDX -13.6846 -10.9724 -8.52263 PRESSURE: 3002 -3353.98 -53.4834 -63.5809 -53.4834 -3406.27 -35.5381 -63.5809 -35.5381 -1663.16 GPRESSURE: 3002 -3368.92 -48.1417 -65.1076 -51.5733 -3416.25 -41.2534 -63.7792 -38.7665 -1671 ENERGY: 3002 2608.3416 3636.2810 5649.9613 6.8484 -92177.6620 3064.6397 0.0000 0.0000 0.0000 -77211.5900 0.0000 -77211.5900 -77211.5900 0.0000 -2807.8056 -2818.7218 369451.9076 -2807.8056 -2818.7218 LINE MINIMIZER REDUCING GRADIENT FROM 4305.58 TO 4.30558 PRESSURE: 3003 -3355.81 -52.9066 -64.7914 -52.9066 -3406.36 -36.7991 -64.7914 -36.7991 -1666.18 GPRESSURE: 3003 -3366.21 -49.2238 -65.8412 -51.9443 -3412.16 -41.4092 -64.4572 -38.6645 -1667.19 ENERGY: 3003 2610.5658 3636.5587 5649.9488 6.8505 -92182.9366 3065.7495 0.0000 0.0000 0.0000 -77213.2634 0.0000 -77213.2634 -77213.2634 0.0000 -2809.4471 -2815.1899 369451.9076 -2809.4471 -2815.1899 PRESSURE: 3004 -3358.34 -52.312 -66.0486 -52.312 -3407.08 -38.0285 -66.0486 -38.0285 -1669.93 GPRESSURE: 3004 -3363.48 -50.2973 -66.5993 -52.3112 -3407.99 -41.5579 -65.1509 -38.5525 -1663.44 ENERGY: 3004 2613.3890 3637.0161 5649.9423 6.8543 -92188.1567 3066.9147 0.0000 0.0000 0.0000 -77214.0403 0.0000 -77214.0403 -77214.0403 0.0000 -2811.7840 -2811.6364 369451.9076 -2811.7840 -2811.6364 PRESSURE: 3005 -3365.84 -51.0996 -68.4455 -51.0996 -3411.11 -40.3276 -68.4455 -40.3276 -1679.74 GPRESSURE: 3005 -3358.24 -52.4685 -67.9099 -53.052 -3400.03 -41.7396 -66.3375 -38.2393 -1656.21 ENERGY: 3005 2620.8362 3638.4702 5649.9472 6.8668 -92198.7746 3069.4158 0.0000 0.0000 0.0000 -77213.2384 0.0000 -77213.2384 -77213.2384 0.0000 -2818.8977 -2804.8271 369451.9076 -2818.8977 -2804.8271 LINE MINIMIZER BRACKET: DX 0.000487895 0.00097579 DU -0.776928 0.801916 DUDX -2600.92 -893.992 2534.48 PRESSURE: 3006 -3359.99 -52.0251 -66.6327 -52.0251 -3407.83 -38.6404 -66.6327 -38.6404 -1672.17 GPRESSURE: 3006 -3362.09 -50.8877 -66.9128 -52.5296 -3405.89 -41.6114 -65.4298 -38.4759 -1661.51 ENERGY: 3006 2615.0976 3637.3256 5649.9413 6.8569 -92190.9075 3067.5441 0.0000 0.0000 0.0000 -77214.1419 0.0000 -77214.1419 -77214.1419 0.0000 -2813.3320 -2809.8315 369451.9076 -2813.3320 -2809.8315 LINE MINIMIZER BRACKET: DX 0.00025421 0.00072158 DU -0.101624 0.90354 DUDX -893.992 -2.74686 2534.48 LINE MINIMIZER REDUCING GRADIENT FROM 5547.03 TO 5.54703 PRESSURE: 3007 -3362.99 -50.1553 -67.1409 -50.1553 -3409.35 -40.9407 -67.1409 -40.9407 -1671.05 GPRESSURE: 3007 -3360.22 -50.2053 -67.3568 -50.9367 -3404.02 -42.8956 -65.8803 -39.7928 -1657.3 ENERGY: 3007 2616.2497 3637.5606 5649.9162 6.8449 -92195.5120 3068.9738 0.0000 0.0000 0.0000 -77215.9669 0.0000 -77215.9669 -77215.9669 0.0000 -2814.4624 -2807.1809 369451.9076 -2814.4624 -2807.1809 PRESSURE: 3008 -3367 -48.3161 -67.734 -48.3161 -3411.75 -43.168 -67.734 -43.168 -1670.76 GPRESSURE: 3008 -3358.43 -49.5694 -67.8492 -49.3927 -3402.14 -44.1386 -66.3772 -41.0717 -1653.1 ENERGY: 3008 2618.2682 3638.0410 5649.8987 6.8351 -92200.0650 3070.4774 0.0000 0.0000 0.0000 -77216.5446 0.0000 -77216.5446 -77216.5446 0.0000 -2816.5015 -2804.5547 369451.9076 -2816.5015 -2804.5547 PRESSURE: 3009 -3377.95 -44.5098 -68.9187 -44.5098 -3419.62 -47.634 -68.9187 -47.634 -1672.97 GPRESSURE: 3009 -3355.03 -48.2103 -68.7197 -46.2061 -3398.69 -46.7053 -67.2702 -43.7414 -1644.98 ENERGY: 3009 2624.9109 3639.7379 5649.8863 6.8226 -92209.2223 3073.7147 0.0000 0.0000 0.0000 -77214.1499 0.0000 -77214.1499 -77214.1499 0.0000 -2823.5140 -2799.5696 369451.9076 -2823.5140 -2799.5696 LINE MINIMIZER BRACKET: DX 0.000425866 0.000851732 DU -0.577731 2.39474 DUDX -2772.42 8.38995 5598.37 PRESSURE: 3010 -3366.52 -48.5004 -67.6858 -48.5004 -3411.5 -42.9386 -67.6858 -42.9386 -1670.73 GPRESSURE: 3010 -3358.58 -49.635 -67.8118 -49.5478 -3402.35 -44.0065 -66.3392 -40.9348 -1653.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010 2618.0273 3637.9819 5649.9001 6.8360 -92199.6063 3070.3236 0.0000 0.0000 0.0000 -77216.5373 0.0000 -77216.5373 -77216.5373 0.0000 -2816.2507 -2804.8102 369451.9076 -2816.2507 -2804.8102 LINE MINIMIZER BRACKET: DX 4.25866e-05 0.000851732 DU -0.00731607 2.39474 DUDX -269.874 8.38995 5598.37 PRESSURE: 3011 -3366.96 -48.3435 -67.7319 -48.3435 -3411.74 -43.1443 -67.7319 -43.1443 -1670.76 GPRESSURE: 3011 -3358.45 -49.5855 -67.8484 -49.4174 -3402.17 -44.1243 -66.3763 -41.0567 -1653.14 ENERGY: 3011 2618.2437 3638.0349 5649.8988 6.8352 -92200.0266 3070.4620 0.0000 0.0000 0.0000 -77216.5519 0.0000 -77216.5519 -77216.5519 0.0000 -2816.4838 -2804.5883 369451.9076 -2816.4838 -2804.5883 LINE MINIMIZER BRACKET: DX 3.83279e-05 4.25866e-06 DU -0.0145958 0.00727976 DUDX -269.874 -19.3934 8.38995 PRESSURE: 3012 -3366.96 -48.3398 -67.7287 -48.3398 -3411.74 -43.1467 -67.7287 -43.1467 -1670.76 GPRESSURE: 3012 -3358.45 -49.5826 -67.8449 -49.414 -3402.17 -44.1257 -66.3728 -41.0581 -1653.14 ENERGY: 3012 2618.2462 3638.0355 5649.8988 6.8352 -92200.0306 3070.4635 0.0000 0.0000 0.0000 -77216.5513 0.0000 -77216.5513 -77216.5513 0.0000 -2816.4857 -2804.5851 369451.9076 -2816.4857 -2804.5851 LINE MINIMIZER BRACKET: DX 3.83279e-05 4.25866e-07 DU -0.0145958 0.000569836 DUDX -269.874 -19.3934 -16.6248 PRESSURE: 3013 -3366.96 -48.3435 -67.7319 -48.3435 -3411.74 -43.1443 -67.7319 -43.1443 -1670.76 GPRESSURE: 3013 -3358.45 -49.5855 -67.8484 -49.4174 -3402.17 -44.1243 -66.3763 -41.0567 -1653.14 ENERGY: 3013 2618.2437 3638.0349 5649.8988 6.8352 -92200.0266 3070.4620 0.0000 0.0000 0.0000 -77216.5519 0.0000 -77216.5519 -77216.5519 0.0000 -2816.4838 -2804.5883 369451.9076 -2816.4838 -2804.5883 LINE MINIMIZER REDUCING GRADIENT FROM 5080.79 TO 5.08079 PRESSURE: 3014 -3363.58 -48.3509 -67.4861 -48.3509 -3407.19 -42.7843 -67.4861 -42.7843 -1660.4 GPRESSURE: 3014 -3359.14 -49.5683 -67.7697 -49.0638 -3401.59 -44.0514 -66.6162 -41.0634 -1650.29 ENERGY: 3014 2615.8719 3637.2524 5649.8913 6.8171 -92199.8734 3071.7161 0.0000 0.0000 0.0000 -77218.3246 0.0000 -77218.3246 -77218.3246 0.0000 -2810.3891 -2803.6742 369451.9076 -2810.3891 -2803.6742 PRESSURE: 3015 -3361.12 -48.3793 -67.2884 -48.3793 -3403.6 -42.3611 -67.2884 -42.3611 -1650.95 GPRESSURE: 3015 -3359.89 -49.5881 -67.7152 -48.737 -3401.12 -43.9379 -66.8647 -41.0353 -1647.58 ENERGY: 3015 2614.1189 3636.6623 5649.8904 6.8013 -92199.8045 3073.0410 0.0000 0.0000 0.0000 -77219.2907 0.0000 -77219.2907 -77219.2907 0.0000 -2805.2237 -2802.8635 369451.9076 -2805.2237 -2802.8635 PRESSURE: 3016 -3358.83 -48.4102 -66.9903 -48.4102 -3398.85 -41.4472 -66.9903 -41.4472 -1634.36 GPRESSURE: 3016 -3361.42 -49.6168 -67.5954 -48.0849 -3400.1 -43.7022 -67.3609 -41.0007 -1642.2 ENERGY: 3016 2612.4727 3636.0590 5649.9081 6.7765 -92199.6072 3075.9118 0.0000 0.0000 0.0000 -77218.4791 0.0000 -77218.4791 -77218.4791 0.0000 -2797.3461 -2801.2405 369451.9076 -2797.3461 -2801.2405 LINE MINIMIZER BRACKET: DX 0.000444362 0.000888723 DU -0.966094 0.811573 DUDX -3115.28 -1146.25 2814.34 PRESSURE: 3017 -3360.17 -48.3846 -67.2076 -48.3846 -3401.91 -42.1319 -67.2076 -42.1319 -1646.04 GPRESSURE: 3017 -3360.35 -49.5876 -67.6982 -48.5471 -3400.81 -43.8895 -67.0173 -41.0395 -1646.1 ENERGY: 3017 2613.4114 3636.4172 5649.8927 6.7935 -92199.7646 3073.8099 0.0000 0.0000 0.0000 -77219.4399 0.0000 -77219.4399 -77219.4399 0.0000 -2802.7107 -2802.4187 369451.9076 -2802.7107 -2802.4187 LINE MINIMIZER BRACKET: DX 0.000247324 0.0006414 DU -0.149221 0.960794 DUDX -1146.25 -47.3181 2814.34 PRESSURE: 3018 -3359.94 -48.3865 -67.1708 -48.3865 -3401.55 -42.0816 -67.1708 -42.0816 -1644.78 GPRESSURE: 3018 -3360.43 -49.5897 -67.675 -48.5008 -3400.76 -43.8872 -67.0393 -41.0511 -1645.69 ENERGY: 3018 2613.2593 3636.3634 5649.8936 6.7915 -92199.7441 3074.0130 0.0000 0.0000 0.0000 -77219.4233 0.0000 -77219.4233 -77219.4233 0.0000 -2802.0909 -2802.2939 369451.9076 -2802.0909 -2802.2939 LINE MINIMIZER BRACKET: DX 0.000247324 6.414e-05 DU -0.149221 0.0166444 DUDX -1146.25 -47.3181 238.13 PRESSURE: 3019 -3360.15 -48.3832 -67.2088 -48.3832 -3401.87 -42.1281 -67.2088 -42.1281 -1645.92 GPRESSURE: 3019 -3360.36 -49.5861 -67.7009 -48.5407 -3400.8 -43.8903 -67.0242 -41.0417 -1646.06 ENERGY: 3019 2613.3956 3636.4117 5649.8928 6.7933 -92199.7616 3073.8301 0.0000 0.0000 0.0000 -77219.4381 0.0000 -77219.4381 -77219.4381 0.0000 -2802.6470 -2802.4048 369451.9076 -2802.6470 -2802.4048 LINE MINIMIZER BRACKET: DX 0.000247324 6.414e-06 DU -0.149221 0.00177111 DUDX -1146.25 -47.3181 -18.8026 PRESSURE: 3020 -3360.17 -48.3846 -67.2076 -48.3846 -3401.91 -42.1319 -67.2076 -42.1319 -1646.04 GPRESSURE: 3020 -3360.35 -49.5876 -67.6982 -48.5471 -3400.81 -43.8895 -67.0173 -41.0395 -1646.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020 2613.4114 3636.4172 5649.8927 6.7935 -92199.7646 3073.8099 0.0000 0.0000 0.0000 -77219.4399 0.0000 -77219.4399 -77219.4399 0.0000 -2802.7107 -2802.4187 369451.9076 -2802.7107 -2802.4187 LINE MINIMIZER REDUCING GRADIENT FROM 5009.09 TO 5.00909 PRESSURE: 3021 -3357.4 -49.1598 -67.381 -49.1598 -3397.24 -42.4902 -67.381 -42.4902 -1643.59 GPRESSURE: 3021 -3360.2 -50.4022 -68.03 -49.1692 -3398.13 -43.8363 -67.9541 -41.2848 -1647.2 ENERGY: 3021 2611.5218 3636.1290 5649.8881 6.7784 -92200.4610 3074.9590 0.0000 0.0000 0.0000 -77221.1846 0.0000 -77221.1846 -77221.1846 0.0000 -2799.4093 -2801.8423 369451.9076 -2799.4093 -2801.8423 PRESSURE: 3022 -3355.54 -49.924 -67.5853 -49.924 -3393.31 -42.7686 -67.5853 -42.7686 -1641.91 GPRESSURE: 3022 -3360.14 -51.2063 -68.3573 -49.7803 -3395.39 -43.7124 -68.8884 -41.474 -1648.34 ENERGY: 3022 2610.2900 3636.0402 5649.8894 6.7653 -92201.1526 3076.1837 0.0000 0.0000 0.0000 -77221.9840 0.0000 -77221.9840 -77221.9840 0.0000 -2796.9218 -2801.2901 369451.9076 -2796.9218 -2801.2901 PRESSURE: 3023 -3354.43 -51.4523 -68.048 -51.4523 -3388.19 -43.262 -68.048 -43.262 -1641 GPRESSURE: 3023 -3360.16 -52.8156 -68.9732 -50.9965 -3390.24 -43.4652 -70.707 -41.8733 -1650.85 ENERGY: 3023 2609.8021 3636.4608 5649.9101 6.7445 -92202.6766 3078.8698 0.0000 0.0000 0.0000 -77220.8894 0.0000 -77220.8894 -77220.8894 0.0000 -2794.5386 -2800.4152 369451.9076 -2794.5386 -2800.4152 LINE MINIMIZER BRACKET: DX 0.000445663 0.000891326 DU -0.799402 1.09454 DUDX -2940.17 -867.042 3301.29 PRESSURE: 3024 -3355 -50.2465 -67.6813 -50.2465 -3392.01 -42.8614 -67.6813 -42.8614 -1641.44 GPRESSURE: 3024 -3360.11 -51.5435 -68.4943 -50.0382 -3394.35 -43.6464 -69.2753 -41.5383 -1648.82 ENERGY: 3024 2609.9727 3636.0618 5649.8918 6.7604 -92201.4597 3076.7132 0.0000 0.0000 0.0000 -77222.0598 0.0000 -77222.0598 -77222.0598 0.0000 -2796.1529 -2801.0934 369451.9076 -2796.1529 -2801.0934 LINE MINIMIZER BRACKET: DX 0.00018444 0.000706886 DU -0.0758802 1.17042 DUDX -867.042 -7.25049 3301.29 PRESSURE: 3025 -3354.83 -50.3788 -67.7115 -50.3788 -3391.51 -42.8992 -67.7115 -42.8992 -1641.29 GPRESSURE: 3025 -3360.09 -51.6824 -68.5391 -50.1479 -3393.91 -43.6252 -69.4167 -41.5669 -1649 ENERGY: 3025 2609.8810 3636.0791 5649.8929 6.7586 -92201.5583 3076.9197 0.0000 0.0000 0.0000 -77222.0270 0.0000 -77222.0270 -77222.0270 0.0000 -2795.8752 -2800.9987 369451.9076 -2795.8752 -2800.9987 LINE MINIMIZER BRACKET: DX 0.00018444 7.06886e-05 DU -0.0758802 0.0328735 DUDX -867.042 -7.25049 322.4 PRESSURE: 3026 -3354.99 -50.2576 -67.6838 -50.2576 -3391.97 -42.8726 -67.6838 -42.8726 -1641.43 GPRESSURE: 3026 -3360.11 -51.5553 -68.4988 -50.047 -3394.32 -43.6518 -69.2888 -41.5485 -1648.84 ENERGY: 3026 2609.9628 3636.0633 5649.8919 6.7602 -92201.4723 3076.7338 0.0000 0.0000 0.0000 -77222.0604 0.0000 -77222.0604 -77222.0604 0.0000 -2796.1271 -2801.0868 369451.9076 -2796.1271 -2801.0868 LINE MINIMIZER BRACKET: DX 7.06886e-06 6.36197e-05 DU -0.00051888 0.0333924 DUDX -7.25049 25.7428 322.4 PRESSURE: 3027 -3354.99 -50.2563 -67.6846 -50.2563 -3391.97 -42.8712 -67.6846 -42.8712 -1641.43 GPRESSURE: 3027 -3360.11 -51.5539 -68.4994 -50.0462 -3394.32 -43.6509 -69.288 -41.547 -1648.84 ENERGY: 3027 2609.9641 3636.0631 5649.8919 6.7602 -92201.4704 3076.7311 0.0000 0.0000 0.0000 -77222.0601 0.0000 -77222.0601 -77222.0601 0.0000 -2796.1302 -2801.0873 369451.9076 -2796.1302 -2801.0873 LINE MINIMIZER BRACKET: DX 9.17695e-07 6.36197e-05 DU -0.000265029 0.0333924 DUDX 21.4712 25.7428 322.4 PRESSURE: 3028 -3354.99 -50.2576 -67.6838 -50.2576 -3391.97 -42.8726 -67.6838 -42.8726 -1641.43 GPRESSURE: 3028 -3360.11 -51.5553 -68.4988 -50.047 -3394.32 -43.6518 -69.2888 -41.5485 -1648.84 ENERGY: 3028 2609.9628 3636.0633 5649.8919 6.7602 -92201.4723 3076.7338 0.0000 0.0000 0.0000 -77222.0604 0.0000 -77222.0604 -77222.0604 0.0000 -2796.1271 -2801.0868 369451.9076 -2796.1271 -2801.0868 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5455.03 TO 5.45503 PRESSURE: 3029 -3435.21 -41.4125 -60.1984 -41.4125 -3466.27 -56.6746 -60.1984 -56.6746 -1701.27 GPRESSURE: 3029 -3374.34 -41.8684 -66.2038 -42.0666 -3415.56 -49.852 -65.4539 -47.9678 -1635.39 ENERGY: 3029 2678.7709 3654.1530 5649.7353 6.8494 -92241.8725 3078.4106 0.0000 0.0000 0.0000 -77173.9533 0.0000 -77173.9533 -77173.9533 0.0000 -2867.5837 -2808.4313 369451.9076 -2867.5837 -2808.4313 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 48.1071 DUDX -5455.03 -5455.03 28968.7 PRESSURE: 3030 -3366.51 -48.9725 -66.6399 -48.9725 -3402.21 -44.9262 -66.6399 -44.9262 -1649.75 GPRESSURE: 3030 -3361.61 -50.1346 -68.2518 -48.9038 -3396.62 -44.4806 -68.8023 -42.4083 -1645.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030 2613.1460 3637.4117 5649.8494 6.7678 -92207.9010 3076.8738 0.0000 0.0000 0.0000 -77223.8523 0.0000 -77223.8523 -77223.8523 0.0000 -2806.1559 -2801.4009 369451.9076 -2806.1559 -2801.4009 LINE MINIMIZER BRACKET: DX 0.000649532 0.00344647 DU -1.79191 49.899 DUDX -5455.03 3.30307 28968.7 LINE MINIMIZER REDUCING GRADIENT FROM 3880.95 TO 3.88095 PRESSURE: 3031 -3367.95 -50.2791 -66.495 -50.2791 -3403.93 -44.4745 -66.495 -44.4745 -1653.75 GPRESSURE: 3031 -3359.19 -50.8825 -68.1386 -50.3357 -3395.47 -43.8812 -69.0877 -41.625 -1644.63 ENERGY: 3031 2615.0288 3638.2585 5649.8376 6.7801 -92212.2827 3076.7431 0.0000 0.0000 0.0000 -77225.6346 0.0000 -77225.6346 -77225.6346 0.0000 -2808.5432 -2799.7647 369451.9076 -2808.5432 -2799.7647 PRESSURE: 3032 -3369.64 -51.5945 -66.3719 -51.5945 -3405.86 -44.0316 -66.3719 -44.0316 -1657.96 GPRESSURE: 3032 -3356.87 -51.6333 -68.0476 -51.7719 -3394.38 -43.2935 -69.3956 -40.8545 -1643.36 ENERGY: 3032 2617.4966 3639.3460 5649.8307 6.7961 -92216.7015 3076.6449 0.0000 0.0000 0.0000 -77226.5871 0.0000 -77226.5871 -77226.5871 0.0000 -2811.1519 -2798.2016 369451.9076 -2811.1519 -2798.2016 PRESSURE: 3033 -3373.54 -54.2214 -66.0783 -54.2214 -3410.3 -43.1667 -66.0783 -43.1667 -1666.92 GPRESSURE: 3033 -3352.28 -53.1261 -67.8175 -54.6331 -3392.32 -42.1424 -69.9644 -39.3461 -1640.94 ENERGY: 3033 2624.1860 3642.2442 5649.8316 6.8392 -92225.5412 3076.5460 0.0000 0.0000 0.0000 -77225.8940 0.0000 -77225.8940 -77225.8940 0.0000 -2816.9200 -2795.1823 369451.9076 -2816.9200 -2795.1823 LINE MINIMIZER BRACKET: DX 0.000578359 0.00115672 DU -0.952462 0.693055 DUDX -2382.16 -883.604 2112.75 PRESSURE: 3034 -3370.73 -52.3937 -66.2822 -52.3937 -3407.07 -43.7721 -66.2822 -43.7721 -1660.53 GPRESSURE: 3034 -3355.5 -52.0964 -67.9787 -52.6418 -3393.72 -42.9475 -69.5627 -40.4017 -1642.6 ENERGY: 3034 2619.2453 3640.1087 5649.8289 6.8074 -92219.3201 3076.6018 0.0000 0.0000 0.0000 -77226.7279 0.0000 -77226.7279 -77226.7279 0.0000 -2812.7781 -2797.2709 369451.9076 -2812.7781 -2797.2709 LINE MINIMIZER BRACKET: DX 0.000344655 0.000812063 DU -0.140802 0.833857 DUDX -883.604 9.28911 2112.75 PRESSURE: 3035 -3370.62 -52.3123 -66.2927 -52.3123 -3406.94 -43.7966 -66.2927 -43.7966 -1660.26 GPRESSURE: 3035 -3355.64 -52.0487 -67.9872 -52.5533 -3393.78 -42.9809 -69.5476 -40.4454 -1642.66 ENERGY: 3035 2619.0611 3640.0286 5649.8290 6.8062 -92219.0544 3076.6056 0.0000 0.0000 0.0000 -77226.7238 0.0000 -77226.7238 -77226.7238 0.0000 -2812.6086 -2797.3595 369451.9076 -2812.6086 -2797.3595 LINE MINIMIZER BRACKET: DX 3.44655e-05 0.000812063 DU -0.00407469 0.833857 DUDX -79.9925 9.28911 2112.75 PRESSURE: 3036 -3370.72 -52.3852 -66.2828 -52.3852 -3407.06 -43.7747 -66.2828 -43.7747 -1660.51 GPRESSURE: 3036 -3355.51 -52.0912 -67.9789 -52.6325 -3393.73 -42.951 -69.5607 -40.4063 -1642.6 ENERGY: 3036 2619.2268 3640.1007 5649.8289 6.8073 -92219.2949 3076.6022 0.0000 0.0000 0.0000 -77226.7291 0.0000 -77226.7291 -77226.7291 0.0000 -2812.7626 -2797.2813 369451.9076 -2812.7626 -2797.2813 LINE MINIMIZER BRACKET: DX 3.10189e-05 3.44655e-06 DU -0.00525462 0.00117993 DUDX -79.9925 0.360975 9.28911 LINE MINIMIZER REDUCING GRADIENT FROM 5969.76 TO 5.96976 PRESSURE: 3037 -3362.11 -53.6556 -66.3401 -53.6556 -3399.33 -42.7457 -66.3401 -42.7457 -1654.01 GPRESSURE: 3037 -3355.08 -52.0771 -67.6792 -53.4505 -3393.06 -43.1442 -69.9817 -40.6577 -1642.53 ENERGY: 3037 2616.8344 3640.0221 5649.8301 6.8238 -92218.8639 3076.5104 0.0000 0.0000 0.0000 -77228.8431 0.0000 -77228.8431 -77228.8431 0.0000 -2805.1515 -2796.8903 369451.9076 -2805.1515 -2796.8903 PRESSURE: 3038 -3353.62 -54.895 -66.3872 -54.895 -3391.76 -41.7439 -66.3872 -41.7439 -1647.63 GPRESSURE: 3038 -3354.59 -52.0336 -67.3687 -54.2343 -3392.34 -43.3705 -70.3919 -40.9443 -1642.38 ENERGY: 3038 2614.8580 3640.1097 5649.8357 6.8434 -92218.3700 3076.4692 0.0000 0.0000 0.0000 -77230.2540 0.0000 -77230.2540 -77230.2540 0.0000 -2797.6675 -2796.4342 369451.9076 -2797.6675 -2796.4342 PRESSURE: 3039 -3337.39 -57.4642 -66.4479 -57.4642 -3377.27 -39.6839 -66.4479 -39.6839 -1635.48 GPRESSURE: 3039 -3353.79 -52.0375 -66.707 -55.8887 -3390.95 -43.7869 -71.1765 -41.477 -1642.14 ENERGY: 3039 2612.1534 3640.7835 5649.8600 6.8915 -92217.4767 3076.5386 0.0000 0.0000 0.0000 -77231.2497 0.0000 -77231.2497 -77231.2497 0.0000 -2783.3771 -2795.6249 369451.9076 -2783.3771 -2795.6249 PRESSURE: 3040 -3307.06 -62.5632 -66.6097 -62.5632 -3350.61 -35.3916 -66.6097 -35.3916 -1613.39 GPRESSURE: 3040 -3352.08 -51.991 -65.4016 -59.1203 -3388.07 -44.5273 -72.7597 -42.4484 -1641.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040 2611.7414 3644.1262 5649.9612 7.0238 -92215.6033 3077.2837 0.0000 0.0000 0.0000 -77225.4670 0.0000 -77225.4670 -77225.4670 0.0000 -2757.0211 -2793.9274 369451.9076 -2757.0211 -2793.9274 LINE MINIMIZER BRACKET: DX 0.000803091 0.00160618 DU -0.995717 5.78273 DUDX -2779.9 410.934 6798.01 PRESSURE: 3041 -3339.37 -57.143 -66.438 -57.143 -3379.02 -39.9424 -66.438 -39.9424 -1636.95 GPRESSURE: 3041 -3353.89 -52.0356 -66.7872 -55.6818 -3391.11 -43.7354 -71.0768 -41.411 -1642.17 ENERGY: 3041 2612.3994 3640.6634 5649.8560 6.8849 -92217.5876 3076.5189 0.0000 0.0000 0.0000 -77231.2650 0.0000 -77231.2650 -77231.2650 0.0000 -2785.1134 -2795.7254 369451.9076 -2785.1134 -2795.7254 LINE MINIMIZER BRACKET: DX 0.000703133 9.99575e-05 DU -1.011 0.0152824 DUDX -2779.9 13.7364 410.934 PRESSURE: 3042 -3340.75 -56.9255 -66.439 -56.9255 -3380.26 -40.1261 -66.439 -40.1261 -1637.99 GPRESSURE: 3042 -3353.94 -52.042 -66.8519 -55.5451 -3391.23 -43.701 -71.0147 -41.3665 -1642.19 ENERGY: 3042 2612.5878 3640.5851 5649.8534 6.8803 -92217.6573 3076.5070 0.0000 0.0000 0.0000 -77231.2438 0.0000 -77231.2438 -77231.2438 0.0000 -2786.3333 -2795.7868 369451.9076 -2786.3333 -2795.7868 LINE MINIMIZER BRACKET: DX 7.03133e-05 9.99575e-05 DU -0.021211 0.0152824 DUDX -265.665 13.7364 410.934 PRESSURE: 3043 -3339.52 -57.1208 -66.4381 -57.1208 -3379.14 -39.9614 -66.4381 -39.9614 -1637.06 GPRESSURE: 3043 -3353.9 -52.0357 -66.7931 -55.6679 -3391.12 -43.7329 -71.0708 -41.4072 -1642.18 ENERGY: 3043 2612.4176 3640.6553 5649.8558 6.8844 -92217.5971 3076.5177 0.0000 0.0000 0.0000 -77231.2664 0.0000 -77231.2664 -77231.2664 0.0000 -2785.2378 -2795.7343 369451.9076 -2785.2378 -2795.7343 LINE MINIMIZER BRACKET: DX 6.3282e-05 7.03133e-06 DU -0.0225626 0.00135162 DUDX -265.665 -14.2042 13.7364 PRESSURE: 3044 -3339.5 -57.123 -66.4381 -57.123 -3379.13 -39.9595 -66.4381 -39.9595 -1637.05 GPRESSURE: 3044 -3353.9 -52.0357 -66.7925 -55.6693 -3391.12 -43.7331 -71.0714 -41.4075 -1642.18 ENERGY: 3044 2612.4158 3640.6561 5649.8558 6.8845 -92217.5962 3076.5178 0.0000 0.0000 0.0000 -77231.2663 0.0000 -77231.2663 -77231.2663 0.0000 -2785.2254 -2795.7335 369451.9076 -2785.2254 -2795.7335 LINE MINIMIZER BRACKET: DX 6.3282e-05 7.03133e-07 DU -0.0225626 9.32041e-05 DUDX -265.665 -14.2042 -11.41 PRESSURE: 3045 -3339.52 -57.1208 -66.4381 -57.1208 -3379.14 -39.9614 -66.4381 -39.9614 -1637.06 GPRESSURE: 3045 -3353.9 -52.0357 -66.7931 -55.6679 -3391.12 -43.7329 -71.0708 -41.4072 -1642.18 ENERGY: 3045 2612.4176 3640.6553 5649.8558 6.8844 -92217.5971 3076.5177 0.0000 0.0000 0.0000 -77231.2663 0.0000 -77231.2663 -77231.2663 0.0000 -2785.2378 -2795.7343 369451.9076 -2785.2378 -2795.7343 LINE MINIMIZER REDUCING GRADIENT FROM 8483.65 TO 8.48365 PRESSURE: 3046 -3318.36 -54.4217 -66.4739 -54.4217 -3364.38 -37.9669 -66.4739 -37.9669 -1624.97 GPRESSURE: 3046 -3346.56 -47.7315 -66.389 -52.2846 -3387.75 -43.3867 -70.7175 -41.1824 -1640.9 ENERGY: 3046 2608.1051 3640.3821 5649.8527 6.8977 -92216.8888 3076.5221 0.0000 0.0000 0.0000 -77235.1290 0.0000 -77235.1290 -77235.1290 0.0000 -2769.2385 -2791.7372 369451.9076 -2769.2385 -2791.7372 PRESSURE: 3047 -3298.3 -51.8768 -66.5321 -51.8768 -3350.83 -35.9247 -66.5321 -35.9247 -1614.13 GPRESSURE: 3047 -3339.09 -43.5616 -65.9982 -49.0223 -3384.29 -43.0243 -70.3755 -40.9394 -1639.62 ENERGY: 3047 2606.6276 3640.9670 5649.8666 6.9136 -92216.0960 3076.8535 0.0000 0.0000 0.0000 -77234.8675 0.0000 -77234.8675 -77234.8675 0.0000 -2754.4228 -2787.6654 369451.9076 -2754.4228 -2787.6654 LINE MINIMIZER BRACKET: DX 0.000690056 0.000690056 DU -3.86268 0.261485 DUDX -8483.65 -2627.65 3231.57 PRESSURE: 3048 -3309.42 -53.3111 -66.4951 -53.3111 -3358.31 -37.0922 -66.4951 -37.0922 -1620.06 GPRESSURE: 3048 -3343.27 -45.9137 -66.2136 -50.8633 -3386.25 -43.2421 -70.567 -41.0905 -1640.32 ENERGY: 3048 2607.1105 3640.5323 5649.8567 6.9043 -92216.5342 3076.6268 0.0000 0.0000 0.0000 -77235.5037 0.0000 -77235.5037 -77235.5037 0.0000 -2762.5991 -2789.9477 369451.9076 -2762.5991 -2789.9477 LINE MINIMIZER BRACKET: DX 0.000301542 0.000388513 DU -0.374634 0.636119 DUDX -2627.65 -67.7958 3231.57 PRESSURE: 3049 -3308.3 -53.1674 -66.4925 -53.1674 -3357.54 -36.9714 -66.4925 -36.9714 -1619.45 GPRESSURE: 3049 -3342.86 -45.6783 -66.1856 -50.6798 -3386.04 -43.2168 -70.5415 -41.0705 -1640.25 ENERGY: 3049 2607.0217 3640.5635 5649.8574 6.9052 -92216.4910 3076.6448 0.0000 0.0000 0.0000 -77235.4984 0.0000 -77235.4984 -77235.4984 0.0000 -2761.7640 -2789.7195 369451.9076 -2761.7640 -2789.7195 LINE MINIMIZER BRACKET: DX 0.000301542 3.88513e-05 DU -0.374634 0.00531036 DUDX -2627.65 -67.7958 262.117 PRESSURE: 3050 -3309.25 -53.2896 -66.4933 -53.2896 -3358.19 -37.0717 -66.4933 -37.0717 -1619.96 GPRESSURE: 3050 -3343.22 -45.8767 -66.2074 -50.8351 -3386.23 -43.2373 -70.5615 -41.0867 -1640.31 TIMING: 3050 CPU: 423.943, 0.139568/step Wall: 423.943, 0.139568/step, 0.0368305 hours remaining, 2583.703125 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: 3050 2607.0951 3640.5373 5649.8568 6.9045 -92216.5348 3076.6297 0.0000 0.0000 0.0000 -77235.5115 0.0000 -77235.5115 -77235.5115 0.0000 -2762.4686 -2789.9180 369451.9076 -2762.4686 -2789.9180 LINE MINIMIZER BRACKET: DX 6.44062e-06 3.24107e-05 DU -0.00780593 0.0131163 DUDX -67.7958 -13.1089 262.117 PRESSURE: 3051 -3309.16 -53.2751 -66.4938 -53.2751 -3358.12 -37.0606 -66.4938 -37.0606 -1619.91 GPRESSURE: 3051 -3343.18 -45.8547 -66.2058 -50.8174 -3386.21 -43.2345 -70.5601 -41.084 -1640.3 ENERGY: 3051 2607.0875 3640.5398 5649.8569 6.9046 -92216.5300 3076.6312 0.0000 0.0000 0.0000 -77235.5101 0.0000 -77235.5101 -77235.5101 0.0000 -2762.3976 -2789.8978 369451.9076 -2762.3976 -2789.8978 LINE MINIMIZER BRACKET: DX 6.44062e-06 3.24107e-06 DU -0.00780593 0.00136886 DUDX -67.7958 -13.1089 14.4048 PRESSURE: 3052 -3309.24 -53.2883 -66.4933 -53.2883 -3358.19 -37.0707 -66.4933 -37.0707 -1619.96 GPRESSURE: 3052 -3343.21 -45.8748 -66.2072 -50.8336 -3386.23 -43.2371 -70.5614 -41.0866 -1640.31 ENERGY: 3052 2607.0943 3640.5375 5649.8568 6.9045 -92216.5345 3076.6298 0.0000 0.0000 0.0000 -77235.5115 0.0000 -77235.5115 -77235.5115 0.0000 -2762.4616 -2789.9162 369451.9076 -2762.4616 -2789.9162 LINE MINIMIZER BRACKET: DX 3.24107e-07 2.91696e-06 DU -7.65747e-06 0.00137652 DUDX -13.1089 -10.3573 14.4048 PRESSURE: 3053 -3309.23 -53.2872 -66.4934 -53.2872 -3358.18 -37.0699 -66.4934 -37.0699 -1619.95 GPRESSURE: 3053 -3343.21 -45.873 -66.2071 -50.8321 -3386.22 -43.237 -70.5612 -41.0865 -1640.31 ENERGY: 3053 2607.0937 3640.5378 5649.8568 6.9045 -92216.5342 3076.6300 0.0000 0.0000 0.0000 -77235.5115 0.0000 -77235.5115 -77235.5115 0.0000 -2762.4554 -2789.9145 369451.9076 -2762.4554 -2789.9145 LINE MINIMIZER BRACKET: DX 2.91696e-07 2.62527e-06 DU -5.27099e-06 0.00138179 DUDX -10.3573 -7.88066 14.4048 LINE MINIMIZER REDUCING GRADIENT FROM 7389.06 TO 7.38906 PRESSURE: 3054 -3319.08 -55.0987 -66.6284 -55.0987 -3364.64 -38.4388 -66.6284 -38.4388 -1624.99 GPRESSURE: 3054 -3346.77 -48.6723 -66.1682 -53.8001 -3387.64 -43.6942 -70.4731 -41.6056 -1640.51 ENERGY: 3054 2608.5810 3640.6803 5649.8666 6.8746 -92220.7005 3076.9655 0.0000 0.0000 0.0000 -77237.7325 0.0000 -77237.7325 -77237.7325 0.0000 -2769.5694 -2791.6406 369451.9076 -2769.5694 -2791.6406 PRESSURE: 3055 -3329.3 -56.9029 -66.717 -56.9029 -3371.41 -39.8006 -66.717 -39.8006 -1630.31 GPRESSURE: 3055 -3350.42 -51.4538 -66.0788 -56.748 -3389.09 -44.153 -70.3334 -42.1268 -1640.72 ENERGY: 3055 2610.6761 3640.9905 5649.8793 6.8475 -92224.9116 3077.3743 0.0000 0.0000 0.0000 -77239.1439 0.0000 -77239.1439 -77239.1439 0.0000 -2777.0071 -2793.4103 369451.9076 -2777.0071 -2793.4103 PRESSURE: 3056 -3350.48 -60.536 -66.947 -60.536 -3385.86 -42.5557 -66.947 -42.5557 -1641.84 GPRESSURE: 3056 -3357.61 -57.0246 -65.9387 -62.6427 -3392.04 -45.1234 -70.093 -43.228 -1641.18 ENERGY: 3056 2616.6900 3642.1143 5649.9130 6.8016 -92233.3472 3078.4117 0.0000 0.0000 0.0000 -77239.4166 0.0000 -77239.4166 -77239.4166 0.0000 -2792.7273 -2796.9446 369451.9076 -2792.7273 -2796.9446 PRESSURE: 3057 -3396.19 -67.8365 -67.4845 -67.8365 -3418.07 -47.9256 -67.4845 -47.9256 -1668 GPRESSURE: 3057 -3371.92 -68.0991 -65.6869 -74.3648 -3397.82 -47.0184 -69.6328 -45.4152 -1641.89 ENERGY: 3057 2636.0154 3646.3764 5650.0142 6.7440 -92250.1492 3081.3643 0.0000 0.0000 0.0000 -77229.6350 0.0000 -77229.6350 -77229.6350 0.0000 -2827.4189 -2803.8768 369451.9076 -2827.4189 -2803.8768 LINE MINIMIZER BRACKET: DX 0.000726154 0.00145231 DU -0.272785 9.78165 DUDX -2688.59 2011.87 11421.1 PRESSURE: 3058 -3341.43 -58.9978 -66.837 -58.9978 -3379.65 -41.4019 -66.837 -41.4019 -1636.83 GPRESSURE: 3058 -3354.59 -54.6738 -65.9879 -60.1547 -3390.82 -44.7189 -70.1806 -42.7657 -1640.97 ENERGY: 3058 2613.8598 3641.5590 5649.8974 6.8196 -92229.7951 3077.9389 0.0000 0.0000 0.0000 -77239.7205 0.0000 -77239.7205 -77239.7205 0.0000 -2785.9710 -2795.4600 369451.9076 -2785.9710 -2795.4600 LINE MINIMIZER BRACKET: DX 0.000420204 0.00030595 DU -0.576611 0.303827 DUDX -2688.59 31.3016 2011.87 PRESSURE: 3059 -3340.19 -58.7837 -66.8228 -58.7837 -3378.81 -41.2373 -66.8228 -41.2373 -1636.16 GPRESSURE: 3059 -3354.16 -54.3466 -65.9947 -59.8103 -3390.64 -44.6571 -70.1942 -42.6961 -1640.94 ENERGY: 3059 2613.5048 3641.4920 5649.8954 6.8222 -92229.2999 3077.8781 0.0000 0.0000 0.0000 -77239.7075 0.0000 -77239.7075 -77239.7075 0.0000 -2785.0508 -2795.2476 369451.9076 -2785.0508 -2795.2476 LINE MINIMIZER BRACKET: DX 4.20204e-05 0.00030595 DU -0.0129978 0.303827 DUDX -240.689 31.3016 2011.87 PRESSURE: 3060 -3341.3 -58.9791 -66.8351 -58.9791 -3379.57 -41.3831 -66.8351 -41.3831 -1636.76 GPRESSURE: 3060 -3354.54 -54.644 -65.9883 -60.1232 -3390.8 -44.7103 -70.1818 -42.756 -1640.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060 2613.8239 3641.5522 5649.8972 6.8198 -92229.7415 3077.9328 0.0000 0.0000 0.0000 -77239.7156 0.0000 -77239.7156 -77239.7156 0.0000 -2785.8745 -2795.4344 369451.9076 -2785.8745 -2795.4344 LINE MINIMIZER BRACKET: DX 4.20204e-06 0.00030595 DU -0.00488873 0.303827 DUDX 4.09761 31.3016 2011.87 PRESSURE: 3061 -3341.43 -58.9978 -66.837 -58.9978 -3379.65 -41.4019 -66.837 -41.4019 -1636.83 GPRESSURE: 3061 -3354.59 -54.6738 -65.9879 -60.1547 -3390.82 -44.7189 -70.1806 -42.7657 -1640.97 ENERGY: 3061 2613.8598 3641.5590 5649.8974 6.8196 -92229.7951 3077.9389 0.0000 0.0000 0.0000 -77239.7205 0.0000 -77239.7205 -77239.7205 0.0000 -2785.9710 -2795.4600 369451.9076 -2785.9710 -2795.4600 LINE MINIMIZER REDUCING GRADIENT FROM 7790.39 TO 7.79039 PRESSURE: 3062 -3355.13 -54.1159 -69.2367 -54.1159 -3396.23 -41.7772 -69.2367 -41.7772 -1652.35 GPRESSURE: 3062 -3352.6 -50.214 -66.3953 -57.061 -3392.63 -43.5058 -71.2885 -41.0166 -1646.1 ENERGY: 3062 2616.9202 3640.8752 5649.8571 6.7603 -92236.5445 3079.1489 0.0000 0.0000 0.0000 -77242.9829 0.0000 -77242.9829 -77242.9829 0.0000 -2801.2356 -2797.1082 369451.9076 -2801.2356 -2797.1082 PRESSURE: 3063 -3369.87 -49.2556 -71.6325 -49.2556 -3414.02 -42.1521 -71.6325 -42.1521 -1668.99 GPRESSURE: 3063 -3350.62 -45.7664 -66.7967 -53.9762 -3394.57 -42.2982 -72.3784 -39.2761 -1651.31 ENERGY: 3063 2622.6437 3640.9188 5649.8337 6.7265 -92243.2976 3080.6215 0.0000 0.0000 0.0000 -77242.5535 0.0000 -77242.5535 -77242.5535 0.0000 -2817.6273 -2798.8336 369451.9076 -2817.6273 -2798.8336 LINE MINIMIZER BRACKET: DX 0.000657846 0.000657846 DU -3.26238 0.429345 DUDX -7790.39 -2178.52 3433.59 PRESSURE: 3064 -3360.7 -52.2555 -70.1566 -52.2555 -3402.96 -41.9127 -70.1566 -41.9127 -1658.64 GPRESSURE: 3064 -3351.86 -48.5121 -66.5501 -55.8867 -3393.39 -43.0314 -71.707 -40.338 -1648.11 ENERGY: 3064 2618.8070 3640.8058 5649.8461 6.7443 -92239.1661 3079.6844 0.0000 0.0000 0.0000 -77243.2785 0.0000 -77243.2785 -77243.2785 0.0000 -2807.4338 -2797.7877 369451.9076 -2807.4338 -2797.7877 LINE MINIMIZER BRACKET: DX 0.000253098 0.000404747 DU -0.295674 0.725019 DUDX -2178.52 -19.4386 3433.59 PRESSURE: 3065 -3361.6 -51.9614 -70.3065 -51.9614 -3404.03 -41.9447 -70.3065 -41.9447 -1659.66 GPRESSURE: 3065 -3351.73 -48.2434 -66.5776 -55.7019 -3393.5 -42.9658 -71.7769 -40.239 -1648.43 ENERGY: 3065 2619.1453 3640.8047 5649.8446 6.7420 -92239.5766 3079.7736 0.0000 0.0000 0.0000 -77243.2663 0.0000 -77243.2663 -77243.2663 0.0000 -2808.4312 -2797.8886 369451.9076 -2808.4312 -2797.8886 LINE MINIMIZER BRACKET: DX 0.000253098 4.04747e-05 DU -0.295674 0.0122439 DUDX -2178.52 -19.4386 325.837 PRESSURE: 3066 -3360.79 -52.2272 -70.1686 -52.2272 -3403.06 -41.9145 -70.1686 -41.9145 -1658.74 GPRESSURE: 3066 -3351.84 -48.4861 -66.5501 -55.8698 -3393.4 -43.0233 -71.7111 -40.3264 -1648.14 ENERGY: 3066 2618.8404 3640.8056 5649.8460 6.7440 -92239.2038 3079.6933 0.0000 0.0000 0.0000 -77243.2746 0.0000 -77243.2746 -77243.2746 0.0000 -2807.5298 -2797.7943 369451.9076 -2807.5298 -2797.7943 LINE MINIMIZER BRACKET: DX 0.000253098 4.04747e-06 DU -0.295674 0.00395379 DUDX -2178.52 -19.4386 15.0815 PRESSURE: 3067 -3360.71 -52.2527 -70.1558 -52.2527 -3402.97 -41.9124 -70.1558 -41.9124 -1658.65 GPRESSURE: 3067 -3351.86 -48.5095 -66.5482 -55.8851 -3393.39 -43.0301 -71.7056 -40.3362 -1648.12 ENERGY: 3067 2618.8103 3640.8058 5649.8461 6.7442 -92239.1691 3079.6853 0.0000 0.0000 0.0000 -77243.2774 0.0000 -77243.2774 -77243.2774 0.0000 -2807.4426 -2797.7876 369451.9076 -2807.4426 -2797.7876 LINE MINIMIZER BRACKET: DX 0.000253098 4.04747e-07 DU -0.295674 0.00115089 DUDX -2178.52 -19.4386 -15.9918 PRESSURE: 3068 -3360.7 -52.2555 -70.1566 -52.2555 -3402.96 -41.9127 -70.1566 -41.9127 -1658.64 GPRESSURE: 3068 -3351.86 -48.5121 -66.5501 -55.8867 -3393.39 -43.0314 -71.707 -40.338 -1648.11 ENERGY: 3068 2618.8070 3640.8058 5649.8461 6.7443 -92239.1661 3079.6844 0.0000 0.0000 0.0000 -77243.2785 0.0000 -77243.2785 -77243.2785 0.0000 -2807.4338 -2797.7877 369451.9076 -2807.4338 -2797.7877 LINE MINIMIZER REDUCING GRADIENT FROM 5663.34 TO 5.66334 PRESSURE: 3069 -3362.39 -53.9086 -69.8164 -53.9086 -3402.91 -41.3162 -69.8164 -41.3162 -1656.82 GPRESSURE: 3069 -3354.81 -49.4809 -65.3603 -56.8774 -3393.57 -42.8486 -70.2171 -40.0666 -1649.17 ENERGY: 3069 2616.9059 3639.3814 5649.8286 6.7316 -92237.9145 3080.0654 0.0000 0.0000 0.0000 -77245.0016 0.0000 -77245.0016 -77245.0016 0.0000 -2807.3745 -2799.1867 369451.9076 -2807.3745 -2799.1867 PRESSURE: 3070 -3364.3 -55.5376 -69.4683 -55.5376 -3403.17 -40.693 -69.4683 -40.693 -1655.23 GPRESSURE: 3070 -3357.81 -50.4242 -64.1595 -57.842 -3393.87 -42.651 -68.7179 -39.7839 -1650.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070 2615.3946 3638.1157 5649.8157 6.7217 -92236.7238 3080.4853 0.0000 0.0000 0.0000 -77246.1909 0.0000 -77246.1909 -77246.1909 0.0000 -2807.5664 -2800.6497 369451.9076 -2807.5664 -2800.6497 PRESSURE: 3071 -3368.64 -58.8281 -68.7443 -58.8281 -3404.14 -39.4119 -68.7443 -39.4119 -1652.58 GPRESSURE: 3071 -3363.78 -52.3244 -61.7382 -59.787 -3394.35 -42.2534 -65.6881 -39.2217 -1652.42 ENERGY: 3071 2613.5417 3636.0600 5649.8038 6.7101 -92234.2869 3081.4416 0.0000 0.0000 0.0000 -77246.7296 0.0000 -77246.7296 -77246.7296 0.0000 -2808.4541 -2803.5156 369451.9076 -2808.4541 -2803.5156 PRESSURE: 3072 -3379.36 -65.5914 -67.1918 -65.5914 -3408.5 -36.6953 -67.1918 -36.6953 -1649.72 GPRESSURE: 3072 -3375.54 -56.2646 -56.7883 -63.8113 -3395.42 -41.4552 -59.5125 -38.0922 -1656.88 ENERGY: 3072 2614.5193 3633.8504 5649.8356 6.7192 -92229.4580 3083.8194 0.0000 0.0000 0.0000 -77240.7140 0.0000 -77240.7140 -77240.7140 0.0000 -2812.5262 -2809.2820 369451.9076 -2812.5262 -2809.2820 LINE MINIMIZER BRACKET: DX 0.000727906 0.00145581 DU -0.53879 6.01561 DUDX -2401.45 860.435 7387.03 PRESSURE: 3073 -3367.39 -57.9618 -68.9358 -57.9618 -3403.78 -39.7507 -68.9358 -39.7507 -1653.21 GPRESSURE: 3073 -3362.16 -51.8314 -62.3867 -59.2834 -3394.2 -42.349 -66.4999 -39.3618 -1651.83 ENERGY: 3073 2613.8865 3636.5502 5649.8052 6.7121 -92234.9252 3081.1693 0.0000 0.0000 0.0000 -77246.8019 0.0000 -77246.8019 -77246.8019 0.0000 -2808.1244 -2802.7282 369451.9076 -2808.1244 -2802.7282 LINE MINIMIZER BRACKET: DX 0.000532259 0.000195647 DU -0.611031 0.072241 DUDX -2401.45 -16.3424 860.435 PRESSURE: 3074 -3367.5 -58.0484 -68.9167 -58.0484 -3403.81 -39.7167 -68.9167 -39.7167 -1653.14 GPRESSURE: 3074 -3362.31 -51.8802 -62.3221 -59.3334 -3394.21 -42.3392 -66.4188 -39.3472 -1651.89 ENERGY: 3074 2613.8469 3636.4991 5649.8050 6.7119 -92234.8598 3081.1961 0.0000 0.0000 0.0000 -77246.8008 0.0000 -77246.8008 -77246.8008 0.0000 -2808.1533 -2802.8052 369451.9076 -2808.1533 -2802.8052 LINE MINIMIZER BRACKET: DX 0.000532259 1.95647e-05 DU -0.611031 0.00106644 DUDX -2401.45 -16.3424 71.3341 PRESSURE: 3075 -3367.4 -57.9722 -68.9344 -57.9722 -3403.78 -39.7469 -68.9344 -39.7469 -1653.2 GPRESSURE: 3075 -3362.17 -51.8374 -62.3803 -59.2895 -3394.2 -42.3481 -66.4913 -39.3603 -1651.84 ENERGY: 3075 2613.8818 3636.5443 5649.8052 6.7121 -92234.9183 3081.1724 0.0000 0.0000 0.0000 -77246.8025 0.0000 -77246.8025 -77246.8025 0.0000 -2808.1284 -2802.7378 369451.9076 -2808.1284 -2802.7378 LINE MINIMIZER BRACKET: DX 2.25639e-06 1.73083e-05 DU -0.000611107 0.00167755 DUDX -16.3424 -6.23429 71.3341 PRESSURE: 3076 -3367.41 -57.9802 -68.9326 -57.9802 -3403.79 -39.7439 -68.9326 -39.7439 -1653.19 GPRESSURE: 3076 -3362.19 -51.8421 -62.3745 -59.2943 -3394.2 -42.3471 -66.484 -39.3589 -1651.84 ENERGY: 3076 2613.8783 3636.5398 5649.8051 6.7121 -92234.9126 3081.1748 0.0000 0.0000 0.0000 -77246.8025 0.0000 -77246.8025 -77246.8025 0.0000 -2808.1310 -2802.7446 369451.9076 -2808.1310 -2802.7446 LINE MINIMIZER BRACKET: DX 1.73083e-06 1.55775e-05 DU -2.59745e-05 0.00170352 DUDX -6.23429 1.52201 71.3341 LINE MINIMIZER REDUCING GRADIENT FROM 4751.18 TO 4.75118 PRESSURE: 3077 -3366.88 -55.3513 -69.2776 -55.3513 -3404.12 -40.6908 -69.2776 -40.6908 -1651.96 GPRESSURE: 3077 -3361.47 -51.5655 -64.0843 -57.0784 -3398.99 -43.0583 -67.5971 -40.3481 -1653.31 ENERGY: 3077 2612.6077 3634.8396 5649.7905 6.7121 -92235.0225 3081.7505 0.0000 0.0000 0.0000 -77249.3221 0.0000 -77249.3221 -77249.3221 0.0000 -2807.6522 -2804.5900 369451.9076 -2807.6522 -2804.5900 PRESSURE: 3078 -3366.9 -52.7535 -69.6096 -52.7535 -3405.01 -41.6184 -69.6096 -41.6184 -1651.26 GPRESSURE: 3078 -3360.74 -51.3285 -65.7745 -54.8952 -3403.78 -43.7789 -68.6895 -41.3524 -1654.79 ENERGY: 3078 2612.5055 3633.6250 5649.7878 6.7134 -92235.1001 3082.4377 0.0000 0.0000 0.0000 -77250.0308 0.0000 -77250.0308 -77250.0308 0.0000 -2807.7244 -2806.4363 369451.9076 -2807.7244 -2806.4363 PRESSURE: 3079 -3368.83 -47.6243 -70.2344 -47.6243 -3408.74 -43.4037 -70.2344 -43.4037 -1651.63 GPRESSURE: 3079 -3359.48 -50.9607 -69.1019 -50.6328 -3413.65 -45.2448 -70.8171 -43.3947 -1657.9 ENERGY: 3079 2615.8029 3632.6549 5649.8179 6.7204 -92235.3583 3084.1455 0.0000 0.0000 0.0000 -77246.2167 0.0000 -77246.2167 -77246.2167 0.0000 -2809.7312 -2810.3435 369451.9076 -2809.7312 -2810.3435 LINE MINIMIZER BRACKET: DX 0.000718368 0.00143674 DU -0.708666 3.81405 DUDX -2267.64 214.933 5179.12 PRESSURE: 3080 -3366.88 -52.9908 -69.5786 -52.9908 -3404.89 -41.5152 -69.5786 -41.5152 -1651.3 GPRESSURE: 3080 -3360.82 -51.3291 -65.608 -55.0906 -3403.29 -43.6949 -68.5832 -41.2397 -1654.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080 2612.4631 3633.7246 5649.7875 6.7132 -92235.0916 3082.3639 0.0000 0.0000 0.0000 -77250.0392 0.0000 -77250.0392 -77250.0392 0.0000 -2807.6901 -2806.2492 369451.9076 -2807.6901 -2806.2492 LINE MINIMIZER BRACKET: DX 0.000646531 7.18368e-05 DU -0.717082 0.00841656 DUDX -2267.64 -33.3161 214.933 PRESSURE: 3081 -3366.89 -52.965 -69.5822 -52.965 -3404.91 -41.5255 -69.5822 -41.5255 -1651.3 GPRESSURE: 3081 -3360.81 -51.3295 -65.6264 -55.0692 -3403.35 -43.703 -68.5951 -41.2509 -1654.65 ENERGY: 3081 2612.4673 3633.7133 5649.7876 6.7133 -92235.0961 3082.3720 0.0000 0.0000 0.0000 -77250.0427 0.0000 -77250.0427 -77250.0427 0.0000 -2807.6973 -2806.2735 369451.9076 -2807.6973 -2806.2735 LINE MINIMIZER BRACKET: DX 7.95239e-06 6.38844e-05 DU -0.0035269 0.0119435 DUDX -33.3161 -5.84385 214.933 PRESSURE: 3082 -3366.88 -52.9471 -69.5806 -52.9471 -3404.92 -41.535 -69.5806 -41.535 -1651.29 GPRESSURE: 3082 -3360.8 -51.3325 -65.6369 -55.0551 -3403.4 -43.7103 -68.6003 -41.2611 -1654.67 ENERGY: 3082 2612.4707 3633.7043 5649.7876 6.7133 -92235.0938 3082.3786 0.0000 0.0000 0.0000 -77250.0394 0.0000 -77250.0394 -77250.0394 0.0000 -2807.6969 -2806.2868 369451.9076 -2807.6969 -2806.2868 LINE MINIMIZER BRACKET: DX 7.95239e-06 6.38844e-06 DU -0.0035269 0.00332934 DUDX -33.3161 -5.84385 16.2311 PRESSURE: 3083 -3366.89 -52.9627 -69.5825 -52.9627 -3404.91 -41.5263 -69.5825 -41.5263 -1651.3 GPRESSURE: 3083 -3360.81 -51.3293 -65.6279 -55.0673 -3403.36 -43.7036 -68.596 -41.2517 -1654.66 ENERGY: 3083 2612.4676 3633.7124 5649.7876 6.7133 -92235.0962 3082.3727 0.0000 0.0000 0.0000 -77250.0426 0.0000 -77250.0426 -77250.0426 0.0000 -2807.6976 -2806.2751 369451.9076 -2807.6976 -2806.2751 LINE MINIMIZER BRACKET: DX 7.95239e-06 6.38844e-07 DU -0.0035269 6.99727e-05 DUDX -33.3161 -5.84385 -3.63636 PRESSURE: 3084 -3366.89 -52.965 -69.5822 -52.965 -3404.91 -41.5255 -69.5822 -41.5255 -1651.3 GPRESSURE: 3084 -3360.81 -51.3295 -65.6264 -55.0692 -3403.35 -43.703 -68.5951 -41.2509 -1654.65 ENERGY: 3084 2612.4673 3633.7133 5649.7876 6.7133 -92235.0961 3082.3720 0.0000 0.0000 0.0000 -77250.0427 0.0000 -77250.0427 -77250.0427 0.0000 -2807.6973 -2806.2735 369451.9076 -2807.6973 -2806.2735 LINE MINIMIZER REDUCING GRADIENT FROM 5340.59 TO 5.34059 PRESSURE: 3085 -3375.56 -55.89 -67.3039 -55.89 -3408.31 -41.6633 -67.3039 -41.6633 -1654.26 GPRESSURE: 3085 -3363.88 -56.3703 -65.6259 -58.5399 -3401.62 -41.8733 -68.4051 -39.7169 -1650.88 ENERGY: 3085 2614.8644 3634.1883 5649.8188 6.7257 -92241.0776 3083.1056 0.0000 0.0000 0.0000 -77252.3748 0.0000 -77252.3748 -77252.3748 0.0000 -2812.7103 -2805.4604 369451.9076 -2812.7103 -2805.4604 PRESSURE: 3086 -3384.96 -58.815 -65.0342 -58.815 -3412.39 -41.7562 -65.0342 -41.7562 -1657.82 GPRESSURE: 3086 -3367.09 -61.4278 -65.6276 -62.0272 -3399.95 -40.0165 -68.2118 -38.1566 -1647.15 ENERGY: 3086 2618.7371 3635.1923 5649.8641 6.7449 -92247.0551 3083.9576 0.0000 0.0000 0.0000 -77252.5590 0.0000 -77252.5590 -77252.5590 0.0000 -2818.3905 -2804.7295 369451.9076 -2818.3905 -2804.7295 PRESSURE: 3087 -3405.99 -64.616 -60.3813 -64.616 -3422.56 -41.863 -60.3813 -41.863 -1666.6 GPRESSURE: 3087 -3373.98 -71.5484 -65.4913 -68.9843 -3396.74 -36.2812 -67.7111 -35.0277 -1639.7 ENERGY: 3087 2630.9129 3638.7869 5649.9971 6.8035 -92258.9629 3086.0175 0.0000 0.0000 0.0000 -77246.4450 0.0000 -77246.4450 -77246.4450 0.0000 -2831.7154 -2803.4738 369451.9076 -2831.7154 -2803.4738 LINE MINIMIZER BRACKET: DX 0.000632591 0.00126518 DU -0.184165 6.11404 DUDX -1944.95 1451.55 8249.75 PRESSURE: 3088 -3380.96 -57.6082 -65.9528 -57.6082 -3410.62 -41.7086 -65.9528 -41.7086 -1656.26 GPRESSURE: 3088 -3365.74 -59.3301 -65.6013 -60.5852 -3400.65 -40.7772 -68.2654 -38.7946 -1648.69 ENERGY: 3088 2616.9449 3634.7099 5649.8435 6.7361 -92244.5668 3083.5884 0.0000 0.0000 0.0000 -77252.7440 0.0000 -77252.7440 -77252.7440 0.0000 -2815.9445 -2805.0240 369451.9076 -2815.9445 -2805.0240 LINE MINIMIZER BRACKET: DX 0.000369135 0.000263456 DU -0.369174 0.185008 DUDX -1944.95 36.831 1451.55 PRESSURE: 3089 -3380.41 -57.4345 -66.0888 -57.4345 -3410.37 -41.7017 -66.0888 -41.7017 -1656.05 GPRESSURE: 3089 -3365.55 -59.0317 -65.6047 -60.3783 -3400.73 -40.8842 -68.2799 -38.8844 -1648.9 ENERGY: 3089 2616.7143 3634.6496 5649.8409 6.7350 -92244.2142 3083.5383 0.0000 0.0000 0.0000 -77252.7362 0.0000 -77252.7362 -77252.7362 0.0000 -2815.6070 -2805.0620 369451.9076 -2815.6070 -2805.0620 LINE MINIMIZER BRACKET: DX 3.69135e-05 0.000263456 DU -0.007766 0.185008 DUDX -161.376 36.831 1451.55 PRESSURE: 3090 -3380.9 -57.5904 -65.9651 -57.5904 -3410.59 -41.7042 -65.9651 -41.7042 -1656.23 GPRESSURE: 3090 -3365.71 -59.3001 -65.6004 -60.564 -3400.65 -40.7842 -68.2655 -38.7998 -1648.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090 2616.9216 3634.7037 5649.8433 6.7360 -92244.5281 3083.5833 0.0000 0.0000 0.0000 -77252.7401 0.0000 -77252.7401 -77252.7401 0.0000 -2815.9070 -2805.0242 369451.9076 -2815.9070 -2805.0242 LINE MINIMIZER BRACKET: DX 3.69135e-06 0.000263456 DU -0.00393176 0.185008 DUDX 17.0259 36.831 1451.55 PRESSURE: 3091 -3380.96 -57.6082 -65.9528 -57.6082 -3410.62 -41.7086 -65.9528 -41.7086 -1656.26 GPRESSURE: 3091 -3365.74 -59.3301 -65.6013 -60.5852 -3400.65 -40.7772 -68.2654 -38.7946 -1648.69 ENERGY: 3091 2616.9449 3634.7099 5649.8435 6.7361 -92244.5668 3083.5884 0.0000 0.0000 0.0000 -77252.7440 0.0000 -77252.7440 -77252.7440 0.0000 -2815.9445 -2805.0240 369451.9076 -2815.9445 -2805.0240 LINE MINIMIZER REDUCING GRADIENT FROM 4424.11 TO 4.42411 PRESSURE: 3092 -3374.63 -54.6702 -65.8091 -54.6702 -3408.81 -41.003 -65.8091 -41.003 -1653.41 GPRESSURE: 3092 -3359.67 -56.7435 -67.0612 -56.7451 -3396.3 -39.5239 -69.1123 -38.0489 -1644.33 ENERGY: 3092 2617.9187 3635.6950 5649.8540 6.7609 -92249.0192 3084.0863 0.0000 0.0000 0.0000 -77254.7043 0.0000 -77254.7043 -77254.7043 0.0000 -2812.2816 -2800.1017 369451.9076 -2812.2816 -2800.1017 PRESSURE: 3093 -3368.88 -51.7683 -65.5976 -51.7683 -3407.58 -40.2692 -65.5976 -40.2692 -1651.07 GPRESSURE: 3093 -3353.68 -54.2039 -68.4542 -52.9549 -3392 -38.2428 -69.8923 -37.283 -1639.99 ENERGY: 3093 2620.3429 3637.0697 5649.8754 6.7958 -92253.4388 3084.6878 0.0000 0.0000 0.0000 -77254.6672 0.0000 -77254.6672 -77254.6672 0.0000 -2809.1790 -2795.2206 369451.9076 -2809.1790 -2795.2206 LINE MINIMIZER BRACKET: DX 0.00066315 0.00066315 DU -1.96032 0.0371736 DUDX -4424.11 -1452.41 1520.19 PRESSURE: 3094 -3371.81 -53.2604 -65.7023 -53.2604 -3408.14 -40.6614 -65.7023 -40.6614 -1652.2 GPRESSURE: 3094 -3356.8 -55.5071 -67.7274 -54.9072 -3394.22 -38.9174 -69.4828 -37.6921 -1642.22 ENERGY: 3094 2618.9046 3636.3082 5649.8629 6.7764 -92251.1489 3084.3629 0.0000 0.0000 0.0000 -77254.9338 0.0000 -77254.9338 -77254.9338 0.0000 -2810.7159 -2797.7453 369451.9076 -2810.7159 -2797.7453 LINE MINIMIZER BRACKET: DX 0.000319253 0.000343896 DU -0.229461 0.266635 DUDX -1452.41 -21.4367 1520.19 PRESSURE: 3095 -3371.52 -53.111 -65.6924 -53.111 -3408.08 -40.6249 -65.6924 -40.6249 -1652.07 GPRESSURE: 3095 -3356.49 -55.3763 -67.8007 -54.7115 -3394 -38.8527 -69.5245 -37.6536 -1641.99 ENERGY: 3095 2619.0309 3636.3796 5649.8640 6.7782 -92251.3777 3084.3942 0.0000 0.0000 0.0000 -77254.9307 0.0000 -77254.9307 -77254.9307 0.0000 -2810.5548 -2797.4914 369451.9076 -2810.5548 -2797.4914 LINE MINIMIZER BRACKET: DX 0.000319253 3.43896e-05 DU -0.229461 0.00306834 DUDX -1452.41 -21.4367 132.7 PRESSURE: 3096 -3371.78 -53.2461 -65.7032 -53.2461 -3408.13 -40.6573 -65.7032 -40.6573 -1652.19 GPRESSURE: 3096 -3356.77 -55.4946 -67.7367 -54.8881 -3394.2 -38.9105 -69.4889 -37.688 -1642.19 ENERGY: 3096 2618.9171 3636.3153 5649.8630 6.7766 -92251.1698 3084.3660 0.0000 0.0000 0.0000 -77254.9317 0.0000 -77254.9317 -77254.9317 0.0000 -2810.6977 -2797.7178 369451.9076 -2810.6977 -2797.7178 LINE MINIMIZER BRACKET: DX 0.000319253 3.43896e-06 DU -0.229461 0.00205882 DUDX -1452.41 -21.4367 -6.01642 PRESSURE: 3097 -3371.81 -53.2604 -65.7023 -53.2604 -3408.14 -40.6614 -65.7023 -40.6614 -1652.2 GPRESSURE: 3097 -3356.8 -55.5071 -67.7274 -54.9072 -3394.22 -38.9174 -69.4828 -37.6921 -1642.22 ENERGY: 3097 2618.9046 3636.3082 5649.8629 6.7764 -92251.1489 3084.3629 0.0000 0.0000 0.0000 -77254.9338 0.0000 -77254.9338 -77254.9338 0.0000 -2810.7159 -2797.7453 369451.9076 -2810.7159 -2797.7453 LINE MINIMIZER REDUCING GRADIENT FROM 4463.52 TO 4.46352 PRESSURE: 3098 -3364.68 -54.3609 -66.0584 -54.3609 -3401.44 -40.4029 -66.0584 -40.4029 -1644.82 GPRESSURE: 3098 -3354.26 -56.9126 -68.342 -55.7052 -3392.42 -39.5591 -69.4811 -38.7118 -1639.25 ENERGY: 3098 2617.4533 3636.4429 5649.8627 6.7890 -92251.1985 3084.5132 0.0000 0.0000 0.0000 -77256.1374 0.0000 -77256.1374 -77256.1374 0.0000 -2803.6460 -2795.3096 369451.9076 -2803.6460 -2795.3096 PRESSURE: 3099 -3357.71 -55.4402 -66.4108 -55.4402 -3394.9 -40.1471 -66.4108 -40.1471 -1637.53 GPRESSURE: 3099 -3351.76 -58.2956 -68.9522 -56.4842 -3390.65 -40.2103 -69.473 -39.7381 -1636.25 ENERGY: 3099 2616.2495 3636.6608 5649.8643 6.8031 -92251.2556 3084.6887 0.0000 0.0000 0.0000 -77256.9892 0.0000 -77256.9892 -77256.9892 0.0000 -2796.7145 -2792.8882 369451.9076 -2796.7145 -2792.8882 PRESSURE: 3100 -3344.15 -57.5873 -67.0586 -57.5873 -3382.23 -39.6059 -67.0586 -39.6059 -1623.36 GPRESSURE: 3100 -3346.74 -61.049 -70.1206 -58.03 -3387.13 -41.4836 -69.3999 -41.7709 -1630.31 TIMING: 3100 CPU: 430.88, 0.138746/step Wall: 430.88, 0.138746/step, 0.0346865 hours remaining, 2583.722656 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: 3100 2614.5844 3637.3461 5649.8735 6.8364 -92251.3729 3085.1153 0.0000 0.0000 0.0000 -77257.6172 0.0000 -77257.6172 -77257.6172 0.0000 -2783.2461 -2788.0608 369451.9076 -2783.2461 -2788.0608 PRESSURE: 3101 -3318.62 -61.9242 -68.3131 -61.9242 -3358.37 -38.4962 -68.3131 -38.4962 -1596.44 GPRESSURE: 3101 -3336.76 -66.594 -72.4167 -61.1598 -3380 -44.0441 -69.2134 -45.8469 -1618.42 ENERGY: 3101 2614.2235 3639.7160 5649.9149 6.9228 -92251.5418 3086.2709 0.0000 0.0000 0.0000 -77254.4938 0.0000 -77254.4938 -77254.4938 0.0000 -2757.8070 -2778.3920 369451.9076 -2757.8070 -2778.3920 LINE MINIMIZER BRACKET: DX 0.000621854 0.00124371 DU -0.628001 3.1234 DUDX -2150.44 162.201 4788.54 PRESSURE: 3102 -3345.48 -57.366 -66.9984 -57.366 -3383.47 -39.6557 -66.9984 -39.6557 -1624.75 GPRESSURE: 3102 -3347.24 -60.7677 -70.0076 -57.8687 -3387.48 -41.3509 -69.4119 -41.5625 -1630.9 ENERGY: 3102 2614.7064 3637.2626 5649.8722 6.8328 -92251.3578 3085.0681 0.0000 0.0000 0.0000 -77257.6158 0.0000 -77257.6158 -77257.6158 0.0000 -2784.5661 -2788.5393 369451.9076 -2784.5661 -2788.5393 LINE MINIMIZER BRACKET: DX 6.21854e-05 0.00124371 DU -0.00138734 3.1234 DUDX -69.0761 162.201 4788.54 PRESSURE: 3103 -3344.73 -57.4785 -67.0228 -57.4785 -3382.77 -39.6289 -67.0228 -39.6289 -1623.98 GPRESSURE: 3103 -3346.96 -60.9138 -70.0614 -57.9478 -3387.28 -41.4262 -69.396 -41.6801 -1630.57 ENERGY: 3103 2614.6368 3637.3090 5649.8729 6.8348 -92251.3646 3085.0944 0.0000 0.0000 0.0000 -77257.6167 0.0000 -77257.6167 -77257.6167 0.0000 -2783.8239 -2788.2695 369451.9076 -2783.8239 -2788.2695 LINE MINIMIZER BRACKET: DX 2.73332e-05 0.00124371 DU -0.000499083 3.1234 DUDX 60.5474 162.201 4788.54 PRESSURE: 3104 -3344.15 -57.5873 -67.0586 -57.5873 -3382.23 -39.6059 -67.0586 -39.6059 -1623.36 GPRESSURE: 3104 -3346.74 -61.049 -70.1207 -58.03 -3387.13 -41.4836 -69.3999 -41.7709 -1630.31 ENERGY: 3104 2614.5844 3637.3461 5649.8735 6.8364 -92251.3729 3085.1153 0.0000 0.0000 0.0000 -77257.6172 0.0000 -77257.6172 -77257.6172 0.0000 -2783.2461 -2788.0608 369451.9076 -2783.2461 -2788.0608 LINE MINIMIZER REDUCING GRADIENT FROM 4564.85 TO 4.56485 PRESSURE: 3105 -3336.23 -57.5065 -66.2601 -57.5065 -3371.35 -37.9473 -66.2601 -37.9473 -1616.07 GPRESSURE: 3105 -3347.19 -61.7985 -69.4132 -58.2768 -3385.21 -40.4073 -67.9081 -41.1645 -1629.19 ENERGY: 3105 2612.5687 3637.7058 5649.8775 6.8390 -92252.0553 3085.4987 0.0000 0.0000 0.0000 -77259.5656 0.0000 -77259.5656 -77259.5656 0.0000 -2774.5481 -2787.1967 369451.9076 -2774.5481 -2787.1967 PRESSURE: 3106 -3328.85 -57.4172 -65.5121 -57.4172 -3361.01 -36.2606 -65.5121 -36.2606 -1609.26 GPRESSURE: 3106 -3347.65 -62.5419 -68.7638 -58.5256 -3383.27 -39.3052 -66.4735 -40.5336 -1628.08 ENERGY: 3106 2611.4758 3638.3750 5649.8878 6.8427 -92252.7404 3085.9840 0.0000 0.0000 0.0000 -77260.1750 0.0000 -77260.1750 -77260.1750 0.0000 -2766.3727 -2786.3339 369451.9076 -2766.3727 -2786.3339 PRESSURE: 3107 -3315.85 -57.285 -63.8667 -57.285 -3342.12 -32.8479 -63.8667 -32.8479 -1597.01 GPRESSURE: 3107 -3348.71 -64.0994 -67.3281 -59.0884 -3379.54 -37.0686 -63.4588 -39.2504 -1625.82 ENERGY: 3107 2612.0584 3640.6424 5649.9278 6.8539 -92254.1863 3087.2597 0.0000 0.0000 0.0000 -77257.4442 0.0000 -77257.4442 -77257.4442 0.0000 -2751.6604 -2784.6909 369451.9076 -2751.6604 -2784.6909 LINE MINIMIZER BRACKET: DX 0.000579341 0.00115868 DU -0.609388 2.73085 DUDX -2252.33 59.8839 4685.49 PRESSURE: 3108 -3329.59 -57.4195 -65.5802 -57.4195 -3362.03 -36.427 -65.5802 -36.427 -1609.94 GPRESSURE: 3108 -3347.63 -62.46 -68.8223 -58.4932 -3383.48 -39.4136 -66.6097 -40.5942 -1628.22 ENERGY: 3108 2611.5436 3638.2942 5649.8865 6.8423 -92252.6925 3085.9309 0.0000 0.0000 0.0000 -77260.1950 0.0000 -77260.1950 -77260.1950 0.0000 -2767.1884 -2786.4414 369451.9076 -2767.1884 -2786.4414 LINE MINIMIZER BRACKET: DX 0.000521407 5.79341e-05 DU -0.629402 0.0200141 DUDX -2252.33 -171.373 59.8839 PRESSURE: 3109 -3329.48 -57.4225 -65.5727 -57.4225 -3361.87 -36.4058 -65.5727 -36.4058 -1609.83 GPRESSURE: 3109 -3347.63 -62.4772 -68.816 -58.5021 -3383.46 -39.4016 -66.5908 -40.5903 -1628.2 ENERGY: 3109 2611.5317 3638.3074 5649.8867 6.8424 -92252.7084 3085.9396 0.0000 0.0000 0.0000 -77260.2006 0.0000 -77260.2006 -77260.2006 0.0000 -2767.0611 -2786.4318 369451.9076 -2767.0611 -2786.4318 LINE MINIMIZER BRACKET: DX 9.6049e-06 4.83292e-05 DU -0.00556969 0.0255838 DUDX -171.373 -133.029 59.8839 PRESSURE: 3110 -3329.41 -57.4227 -65.5672 -57.4227 -3361.78 -36.39 -65.5672 -36.39 -1609.77 GPRESSURE: 3110 -3347.64 -62.4844 -68.8114 -58.5053 -3383.44 -39.3906 -66.5798 -40.5833 -1628.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110 2611.5258 3638.3140 5649.8868 6.8424 -92252.7109 3085.9440 0.0000 0.0000 0.0000 -77260.1978 0.0000 -77260.1978 -77260.1978 0.0000 -2766.9910 -2786.4212 369451.9076 -2766.9910 -2786.4212 LINE MINIMIZER BRACKET: DX 9.6049e-06 4.85298e-06 DU -0.00556969 0.0028573 DUDX -171.373 -133.029 -113.652 PRESSURE: 3111 -3329.48 -57.4225 -65.5727 -57.4225 -3361.87 -36.4058 -65.5727 -36.4058 -1609.83 GPRESSURE: 3111 -3347.63 -62.4772 -68.816 -58.5021 -3383.46 -39.4016 -66.5908 -40.5903 -1628.2 ENERGY: 3111 2611.5317 3638.3074 5649.8867 6.8424 -92252.7084 3085.9396 0.0000 0.0000 0.0000 -77260.2006 0.0000 -77260.2006 -77260.2006 0.0000 -2767.0611 -2786.4318 369451.9076 -2767.0611 -2786.4318 LINE MINIMIZER REDUCING GRADIENT FROM 4040.65 TO 4.04065 PRESSURE: 3112 -3331.88 -57.4328 -66.7552 -57.4328 -3371.77 -38.1201 -66.7552 -38.1201 -1619.21 GPRESSURE: 3112 -3347.8 -61.4286 -69.4355 -58.6321 -3387.89 -39.1361 -67.4877 -40.5883 -1634.06 ENERGY: 3112 2613.0190 3638.6399 5649.8679 6.8099 -92257.0135 3086.7947 0.0000 0.0000 0.0000 -77261.8820 0.0000 -77261.8820 -77261.8820 0.0000 -2774.2847 -2789.9181 369451.9076 -2774.2847 -2789.9181 PRESSURE: 3113 -3334.85 -57.4794 -67.8613 -57.4794 -3382.23 -39.8394 -67.8613 -39.8394 -1628.94 GPRESSURE: 3113 -3348.13 -60.4231 -69.9907 -58.8055 -3392.46 -38.8819 -68.321 -40.5968 -1639.91 ENERGY: 3113 2615.6141 3639.2857 5649.8560 6.7829 -92261.3546 3087.7272 0.0000 0.0000 0.0000 -77262.0887 0.0000 -77262.0887 -77262.0887 0.0000 -2782.0083 -2793.4996 369451.9076 -2782.0083 -2793.4996 PRESSURE: 3114 -3342.27 -57.4934 -70.118 -57.4934 -3404.52 -43.1636 -70.118 -43.1636 -1649.74 GPRESSURE: 3114 -3349 -58.3504 -71.1722 -59.0954 -3401.68 -38.2763 -70.0576 -40.5197 -1651.82 ENERGY: 3114 2624.1269 3641.5175 5649.8528 6.7452 -92270.0372 3089.8245 0.0000 0.0000 0.0000 -77257.9703 0.0000 -77257.9703 -77257.9703 0.0000 -2798.8422 -2800.8321 369451.9076 -2798.8422 -2800.8321 LINE MINIMIZER BRACKET: DX 0.000609061 0.00121812 DU -0.206682 4.11844 DUDX -1567.1 906.125 5853.17 PRESSURE: 3115 -3333.7 -57.4475 -67.466 -57.4475 -3378.35 -39.2011 -67.466 -39.2011 -1625.37 GPRESSURE: 3115 -3347.98 -60.7743 -69.794 -58.727 -3390.77 -38.9597 -68.0245 -40.5794 -1637.79 ENERGY: 3115 2614.5419 3639.0145 5649.8595 6.7921 -92259.7693 3087.3790 0.0000 0.0000 0.0000 -77262.1822 0.0000 -77262.1822 -77262.1822 0.0000 -2779.1387 -2792.1837 369451.9076 -2779.1387 -2792.1837 LINE MINIMIZER BRACKET: DX 0.000387504 0.000221557 DU -0.300134 0.093452 DUDX -1567.1 6.40261 906.125 PRESSURE: 3116 -3333.5 -57.4511 -67.4117 -57.4511 -3377.67 -39.0895 -67.4117 -39.0895 -1624.74 GPRESSURE: 3116 -3347.95 -60.8447 -69.7743 -58.7223 -3390.47 -38.9739 -67.9876 -40.5763 -1637.41 ENERGY: 3116 2614.3694 3638.9713 5649.8603 6.7938 -92259.4825 3087.3192 0.0000 0.0000 0.0000 -77262.1685 0.0000 -77262.1685 -77262.1685 0.0000 -2778.6332 -2791.9445 369451.9076 -2778.6332 -2791.9445 LINE MINIMIZER BRACKET: DX 3.87504e-05 0.000221557 DU -0.0136695 0.093452 DUDX -150.975 6.40261 906.125 PRESSURE: 3117 -3333.68 -57.4455 -67.4615 -57.4455 -3378.28 -39.1915 -67.4615 -39.1915 -1625.32 GPRESSURE: 3117 -3347.98 -60.7791 -69.793 -58.7245 -3390.75 -38.9626 -68.0214 -40.5808 -1637.77 ENERGY: 3117 2614.5245 3639.0101 5649.8596 6.7923 -92259.7445 3087.3730 0.0000 0.0000 0.0000 -77262.1850 0.0000 -77262.1850 -77262.1850 0.0000 -2779.0922 -2792.1641 369451.9076 -2779.0922 -2792.1641 LINE MINIMIZER BRACKET: DX 3.48754e-05 3.87504e-06 DU -0.0165222 0.00285268 DUDX -150.975 -9.33428 6.40261 PRESSURE: 3118 -3333.68 -57.4455 -67.4622 -57.4455 -3378.29 -39.1926 -67.4622 -39.1926 -1625.32 GPRESSURE: 3118 -3347.98 -60.7784 -69.7934 -58.7247 -3390.75 -38.9624 -68.022 -40.5808 -1637.77 ENERGY: 3118 2614.5262 3639.0106 5649.8596 6.7922 -92259.7473 3087.3736 0.0000 0.0000 0.0000 -77262.1851 0.0000 -77262.1851 -77262.1851 0.0000 -2779.0972 -2792.1663 369451.9076 -2779.0972 -2792.1663 LINE MINIMIZER BRACKET: DX 3.87504e-07 3.48754e-06 DU -1.63825e-05 0.00286907 DUDX -9.33428 -7.76069 6.40261 PRESSURE: 3119 -3333.68 -57.4461 -67.462 -57.4461 -3378.3 -39.1931 -67.462 -39.1931 -1625.33 GPRESSURE: 3119 -3347.98 -60.7785 -69.7929 -58.7253 -3390.75 -38.9619 -68.0217 -40.5804 -1637.77 ENERGY: 3119 2614.5278 3639.0110 5649.8596 6.7922 -92259.7505 3087.3742 0.0000 0.0000 0.0000 -77262.1857 0.0000 -77262.1857 -77262.1857 0.0000 -2779.1023 -2792.1691 369451.9076 -2779.1023 -2792.1691 LINE MINIMIZER BRACKET: DX 3.48754e-07 3.13878e-06 DU -0.000698835 0.0035679 DUDX -7.76069 -6.34301 6.40261 PRESSURE: 3120 -3333.68 -57.4451 -67.4617 -57.4451 -3378.3 -39.1925 -67.4617 -39.1925 -1625.33 GPRESSURE: 3120 -3347.98 -60.7768 -69.7922 -58.7242 -3390.75 -38.9601 -68.0213 -40.5788 -1637.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120 2614.5292 3639.0113 5649.8596 6.7922 -92259.7515 3087.3747 0.0000 0.0000 0.0000 -77262.1846 0.0000 -77262.1846 -77262.1846 0.0000 -2779.1051 -2792.1696 369451.9076 -2779.1051 -2792.1696 LINE MINIMIZER BRACKET: DX 3.48754e-07 3.13878e-07 DU -0.000698835 0.00118278 DUDX -7.76069 -6.34301 -5.07109 PRESSURE: 3121 -3333.68 -57.4461 -67.462 -57.4461 -3378.3 -39.1931 -67.462 -39.1931 -1625.33 GPRESSURE: 3121 -3347.98 -60.7785 -69.7929 -58.7253 -3390.75 -38.9619 -68.0217 -40.5804 -1637.77 ENERGY: 3121 2614.5278 3639.0110 5649.8596 6.7922 -92259.7505 3087.3742 0.0000 0.0000 0.0000 -77262.1858 0.0000 -77262.1858 -77262.1858 0.0000 -2779.1023 -2792.1691 369451.9076 -2779.1023 -2792.1691 LINE MINIMIZER REDUCING GRADIENT FROM 4071.37 TO 4.07137 PRESSURE: 3122 -3347.97 -57.8642 -68.9132 -57.8642 -3391.85 -41.5707 -68.9132 -41.5707 -1633.82 GPRESSURE: 3122 -3355.03 -59.3643 -70.3449 -58.5114 -3393.91 -39.7961 -68.8166 -41.8735 -1640.83 ENERGY: 3122 2615.8201 3638.7812 5649.8258 6.7575 -92263.3239 3088.2022 0.0000 0.0000 0.0000 -77263.9371 0.0000 -77263.9371 -77263.9371 0.0000 -2791.2146 -2796.5903 369451.9076 -2791.2146 -2796.5903 PRESSURE: 3123 -3362.53 -58.2977 -70.3563 -58.2977 -3405.74 -43.9031 -70.3563 -43.9031 -1642.73 GPRESSURE: 3123 -3361.96 -57.972 -70.8979 -58.3232 -3396.99 -40.6021 -69.6118 -43.1373 -1643.95 ENERGY: 3123 2617.9310 3638.8475 5649.8013 6.7339 -92266.8235 3089.1007 0.0000 0.0000 0.0000 -77264.4092 0.0000 -77264.4092 -77264.4092 0.0000 -2803.6638 -2800.9658 369451.9076 -2803.6638 -2800.9658 PRESSURE: 3124 -3393.08 -59.1449 -73.0813 -59.1449 -3435.01 -48.6094 -73.0813 -48.6094 -1661.75 GPRESSURE: 3124 -3376.11 -55.1779 -71.8762 -57.9313 -3403.43 -42.2931 -71.0724 -45.7572 -1650.31 ENERGY: 3124 2624.6073 3639.8688 5649.7799 6.7200 -92273.9576 3091.1092 0.0000 0.0000 0.0000 -77261.8723 0.0000 -77261.8723 -77261.8723 0.0000 -2829.9462 -2809.9514 369451.9076 -2829.9462 -2809.9514 LINE MINIMIZER BRACKET: DX 0.000566717 0.00113343 DU -0.472079 2.53684 DUDX -1951.5 167.905 4406.52 PRESSURE: 3125 -3361.03 -58.2547 -70.2262 -58.2547 -3404.32 -43.6668 -70.2262 -43.6668 -1641.8 GPRESSURE: 3125 -3361.24 -58.1115 -70.8567 -58.3424 -3396.68 -40.518 -69.5462 -43.007 -1643.62 ENERGY: 3125 2617.6831 3638.8275 5649.8033 6.7357 -92266.4597 3089.0077 0.0000 0.0000 0.0000 -77264.4024 0.0000 -77264.4024 -77264.4024 0.0000 -2802.3858 -2800.5125 369451.9076 -2802.3858 -2800.5125 LINE MINIMIZER BRACKET: DX 5.66717e-05 0.00113343 DU -0.00680858 2.53684 DUDX -44.0193 167.905 4406.52 PRESSURE: 3126 -3362.09 -58.2868 -70.3157 -58.2868 -3405.32 -43.8314 -70.3157 -43.8314 -1642.46 GPRESSURE: 3126 -3361.75 -58.0144 -70.8833 -58.3305 -3396.9 -40.5745 -69.59 -43.0964 -1643.85 ENERGY: 3126 2617.8579 3638.8413 5649.8019 6.7344 -92266.7172 3089.0735 0.0000 0.0000 0.0000 -77264.4082 0.0000 -77264.4082 -77264.4082 0.0000 -2803.2907 -2800.8335 369451.9076 -2803.2907 -2800.8335 LINE MINIMIZER BRACKET: DX 1.65173e-05 0.00113343 DU -0.000982604 2.53684 DUDX 106.144 167.905 4406.52 PRESSURE: 3127 -3362.53 -58.2977 -70.3563 -58.2977 -3405.74 -43.9031 -70.3563 -43.9031 -1642.73 GPRESSURE: 3127 -3361.96 -57.972 -70.8979 -58.3231 -3396.99 -40.6021 -69.6118 -43.1373 -1643.95 ENERGY: 3127 2617.9310 3638.8475 5649.8013 6.7339 -92266.8235 3089.1007 0.0000 0.0000 0.0000 -77264.4092 0.0000 -77264.4092 -77264.4092 0.0000 -2803.6638 -2800.9658 369451.9076 -2803.6638 -2800.9658 LINE MINIMIZER REDUCING GRADIENT FROM 3301.09 TO 3.30109 PRESSURE: 3128 -3365.94 -58.0598 -70.8788 -58.0598 -3408.38 -42.2512 -70.8788 -42.2512 -1645.61 GPRESSURE: 3128 -3362.83 -57.5292 -70.7648 -57.8954 -3398.83 -39.7208 -69.7122 -42.533 -1645.54 ENERGY: 3128 2616.1679 3637.6615 5649.7891 6.7251 -92265.8887 3089.5497 0.0000 0.0000 0.0000 -77265.9954 0.0000 -77265.9954 -77265.9954 0.0000 -2806.6429 -2802.4014 369451.9076 -2806.6429 -2802.4014 PRESSURE: 3129 -3369.64 -57.7669 -71.4264 -57.7669 -3411.36 -40.5787 -71.4264 -40.5787 -1648.77 GPRESSURE: 3129 -3363.69 -57.0421 -70.6639 -57.4157 -3400.66 -38.8266 -69.8389 -41.9151 -1647.12 ENERGY: 3129 2614.9402 3636.7119 5649.7836 6.7202 -92264.9395 3090.0525 0.0000 0.0000 0.0000 -77266.7312 0.0000 -77266.7312 -77266.7312 0.0000 -2809.9253 -2803.8225 369451.9076 -2809.9253 -2803.8225 PRESSURE: 3130 -3377.86 -57.2428 -72.5099 -57.2428 -3418.22 -37.1618 -72.5099 -37.1618 -1655.98 GPRESSURE: 3130 -3365.28 -56.137 -70.4703 -56.5358 -3404.2 -36.9955 -70.0968 -40.6313 -1650.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130 2614.0913 3635.5219 5649.7924 6.7218 -92262.9512 3091.2196 0.0000 0.0000 0.0000 -77265.6043 0.0000 -77265.6043 -77265.6043 0.0000 -2817.3507 -2806.5803 369451.9076 -2817.3507 -2806.5803 LINE MINIMIZER BRACKET: DX 0.000592821 0.00118564 DU -0.735784 1.12684 DUDX -1895.33 -489.715 2322.3 PRESSURE: 3131 -3370.95 -57.6943 -71.6085 -57.6943 -3412.42 -40.0098 -71.6085 -40.0098 -1649.92 GPRESSURE: 3131 -3363.96 -56.903 -70.6268 -57.2819 -3401.26 -38.5249 -69.8784 -41.7067 -1647.65 ENERGY: 3131 2614.6447 3636.4429 5649.7832 6.7193 -92264.5998 3090.2357 0.0000 0.0000 0.0000 -77266.7740 0.0000 -77266.7740 -77266.7740 0.0000 -2811.0964 -2804.2891 369451.9076 -2811.0964 -2804.2891 LINE MINIMIZER BRACKET: DX 0.00020159 0.000984052 DU -0.042838 1.16967 DUDX -489.715 -11.7051 2322.3 PRESSURE: 3132 -3371.57 -57.6471 -71.6884 -57.6471 -3412.94 -39.7219 -71.6884 -39.7219 -1650.47 GPRESSURE: 3132 -3364.06 -56.825 -70.5999 -57.2046 -3401.53 -38.3674 -69.8886 -41.5951 -1647.89 ENERGY: 3132 2614.5229 3636.3215 5649.7833 6.7191 -92264.4126 3090.3274 0.0000 0.0000 0.0000 -77266.7384 0.0000 -77266.7384 -77266.7384 0.0000 -2811.6590 -2804.4946 369451.9076 -2811.6590 -2804.4946 LINE MINIMIZER BRACKET: DX 0.00020159 9.84052e-05 DU -0.042838 0.0356194 DUDX -489.715 -11.7051 221.607 PRESSURE: 3133 -3371 -57.6901 -71.6174 -57.6901 -3412.47 -39.9784 -71.6174 -39.9784 -1649.98 GPRESSURE: 3133 -3363.96 -56.8959 -70.6252 -57.2753 -3401.28 -38.5069 -69.8802 -41.693 -1647.68 ENERGY: 3133 2614.6318 3636.4305 5649.7832 6.7193 -92264.5782 3090.2448 0.0000 0.0000 0.0000 -77266.7686 0.0000 -77266.7686 -77266.7686 0.0000 -2811.1492 -2804.3067 369451.9076 -2811.1492 -2804.3067 LINE MINIMIZER BRACKET: DX 0.00020159 9.84052e-06 DU -0.042838 0.00539629 DUDX -489.715 -11.7051 11.6339 PRESSURE: 3134 -3370.96 -57.6946 -71.6119 -57.6946 -3412.43 -40.0086 -71.6119 -40.0086 -1649.93 GPRESSURE: 3134 -3363.96 -56.9031 -70.6292 -57.282 -3401.26 -38.525 -69.8811 -41.7073 -1647.66 ENERGY: 3134 2614.6434 3636.4417 5649.7832 6.7193 -92264.6004 3090.2366 0.0000 0.0000 0.0000 -77266.7762 0.0000 -77266.7762 -77266.7762 0.0000 -2811.1045 -2804.2937 369451.9076 -2811.1045 -2804.2937 LINE MINIMIZER BRACKET: DX 9.84052e-07 8.85647e-06 DU -0.00217978 0.00757608 DUDX -11.7051 -9.36933 11.6339 PRESSURE: 3135 -3370.96 -57.6927 -71.6138 -57.6927 -3412.43 -40.0056 -71.6138 -40.0056 -1649.93 GPRESSURE: 3135 -3363.96 -56.9007 -70.6299 -57.2803 -3401.26 -38.5234 -69.8823 -41.7059 -1647.66 ENERGY: 3135 2614.6422 3636.4406 5649.7832 6.7193 -92264.5982 3090.2374 0.0000 0.0000 0.0000 -77266.7755 0.0000 -77266.7755 -77266.7755 0.0000 -2811.1090 -2804.2952 369451.9076 -2811.1090 -2804.2952 LINE MINIMIZER BRACKET: DX 9.84052e-07 8.85647e-07 DU -0.00217978 0.000671001 DUDX -11.7051 -9.36933 -7.27188 PRESSURE: 3136 -3370.96 -57.6946 -71.6119 -57.6946 -3412.43 -40.0086 -71.6119 -40.0086 -1649.93 GPRESSURE: 3136 -3363.96 -56.9031 -70.6292 -57.282 -3401.26 -38.525 -69.8811 -41.7073 -1647.66 ENERGY: 3136 2614.6434 3636.4417 5649.7832 6.7193 -92264.6004 3090.2366 0.0000 0.0000 0.0000 -77266.7762 0.0000 -77266.7762 -77266.7762 0.0000 -2811.1045 -2804.2937 369451.9076 -2811.1045 -2804.2937 LINE MINIMIZER REDUCING GRADIENT FROM 3053.72 TO 3.05372 PRESSURE: 3137 -3368.19 -56.7358 -69.4782 -56.7358 -3411.69 -42.8431 -69.4782 -42.8431 -1653.1 GPRESSURE: 3137 -3359.37 -56.0857 -68.24 -56.9638 -3401.09 -40.5893 -68.0668 -43.5937 -1648.36 ENERGY: 3137 2614.2674 3635.7155 5649.7781 6.7236 -92265.2053 3090.5828 0.0000 0.0000 0.0000 -77268.1379 0.0000 -77268.1379 -77268.1379 0.0000 -2810.9908 -2802.9394 369451.9076 -2810.9908 -2802.9394 PRESSURE: 3138 -3365.77 -55.7402 -67.3611 -55.7402 -3411.34 -45.6652 -67.3611 -45.6652 -1656.56 GPRESSURE: 3138 -3354.88 -55.2333 -65.8717 -56.6123 -3401.04 -42.6513 -66.2684 -45.4762 -1649.11 ENERGY: 3138 2614.4409 3635.1909 5649.7773 6.7290 -92265.8769 3090.9760 0.0000 0.0000 0.0000 -77268.7627 0.0000 -77268.7627 -77268.7627 0.0000 -2811.2264 -2801.6767 369451.9076 -2811.2264 -2801.6767 PRESSURE: 3139 -3361.69 -53.8301 -63.0397 -53.8301 -3411.42 -51.2865 -63.0397 -51.2865 -1664.2 GPRESSURE: 3139 -3345.86 -53.6176 -61.0572 -55.9971 -3400.89 -46.7746 -62.6003 -49.2528 -1650.59 ENERGY: 3139 2616.4380 3634.7466 5649.7890 6.7426 -92267.1233 3091.9041 0.0000 0.0000 0.0000 -77267.5031 0.0000 -77267.5031 -77267.5031 0.0000 -2812.4345 -2799.1125 369451.9076 -2812.4345 -2799.1125 LINE MINIMIZER BRACKET: DX 0.000595698 0.0011914 DU -0.624795 1.25968 DUDX -1703.25 -352.296 2351.65 PRESSURE: 3140 -3365.19 -55.5026 -66.8258 -55.5026 -3411.29 -46.3651 -66.8258 -46.3651 -1657.45 GPRESSURE: 3140 -3353.73 -55.0312 -65.2737 -56.5359 -3401.02 -43.162 -65.8147 -45.9439 -1649.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140 2614.5702 3635.0913 5649.7778 6.7304 -92266.0236 3091.0817 0.0000 0.0000 0.0000 -77268.7722 0.0000 -77268.7722 -77268.7722 0.0000 -2811.3068 -2801.3426 369451.9076 -2811.3068 -2801.3426 LINE MINIMIZER BRACKET: DX 0.00014888 0.00104252 DU -0.00945189 1.26913 DUDX -352.296 -14.575 2351.65 PRESSURE: 3141 -3364.76 -55.3325 -66.4536 -55.3325 -3411.23 -46.8689 -66.4536 -46.8689 -1658.1 GPRESSURE: 3141 -3352.9 -54.8866 -64.8578 -56.4783 -3400.98 -43.5339 -65.4998 -46.2848 -1649.42 ENERGY: 3141 2614.6811 3635.0291 5649.7783 6.7315 -92266.1151 3091.1574 0.0000 0.0000 0.0000 -77268.7377 0.0000 -77268.7377 -77268.7377 0.0000 -2811.3617 -2801.0971 369451.9076 -2811.3617 -2801.0971 LINE MINIMIZER BRACKET: DX 0.00014888 0.000104252 DU -0.00945189 0.0344957 DUDX -352.296 -14.575 221.916 PRESSURE: 3142 -3365.15 -55.488 -66.7904 -55.488 -3411.28 -46.4133 -66.7904 -46.4133 -1657.51 GPRESSURE: 3142 -3353.65 -55.019 -65.2341 -56.5326 -3401.01 -43.1968 -65.7851 -45.9758 -1649.29 ENERGY: 3142 2614.5805 3635.0848 5649.7779 6.7305 -92266.0339 3091.0892 0.0000 0.0000 0.0000 -77268.7710 0.0000 -77268.7710 -77268.7710 0.0000 -2811.3131 -2801.3192 369451.9076 -2811.3131 -2801.3192 LINE MINIMIZER BRACKET: DX 0.00014888 1.04252e-05 DU -0.00945189 0.00119921 DUDX -352.296 -14.575 9.07859 PRESSURE: 3143 -3365.18 -55.501 -66.8224 -55.501 -3411.29 -46.3702 -66.8224 -46.3702 -1657.45 GPRESSURE: 3143 -3353.72 -55.0299 -65.2699 -56.5354 -3401.02 -43.1658 -65.8118 -45.9475 -1649.28 ENERGY: 3143 2614.5712 3635.0907 5649.7778 6.7305 -92266.0250 3091.0824 0.0000 0.0000 0.0000 -77268.7724 0.0000 -77268.7724 -77268.7724 0.0000 -2811.3079 -2801.3407 369451.9076 -2811.3079 -2801.3407 LINE MINIMIZER BRACKET: DX 1.04252e-06 9.38265e-06 DU -0.000244263 0.00144347 DUDX -14.575 -12.2103 9.07859 PRESSURE: 3144 -3365.18 -55.4985 -66.8194 -55.4985 -3411.29 -46.3743 -66.8194 -46.3743 -1657.46 GPRESSURE: 3144 -3353.72 -55.0276 -65.2664 -56.5339 -3401.02 -43.1689 -65.8094 -45.9501 -1649.28 ENERGY: 3144 2614.5721 3635.0901 5649.7778 6.7305 -92266.0270 3091.0831 0.0000 0.0000 0.0000 -77268.7734 0.0000 -77268.7734 -77268.7734 0.0000 -2811.3095 -2801.3396 369451.9076 -2811.3095 -2801.3396 LINE MINIMIZER BRACKET: DX 9.38265e-07 8.44439e-06 DU -0.000935904 0.00237938 DUDX -12.2103 -10.0798 9.07859 PRESSURE: 3145 -3365.18 -55.4977 -66.8163 -55.4977 -3411.29 -46.3785 -66.8163 -46.3785 -1657.46 GPRESSURE: 3145 -3353.71 -55.0269 -65.263 -56.5341 -3401.02 -43.172 -65.8068 -45.953 -1649.29 ENERGY: 3145 2614.5729 3635.0895 5649.7779 6.7305 -92266.0286 3091.0837 0.0000 0.0000 0.0000 -77268.7741 0.0000 -77268.7741 -77268.7741 0.0000 -2811.3109 -2801.3387 369451.9076 -2811.3109 -2801.3387 LINE MINIMIZER BRACKET: DX 8.44439e-07 7.59995e-06 DU -0.000757209 0.00313659 DUDX -10.0798 -8.16308 9.07859 PRESSURE: 3146 -3365.18 -55.4965 -66.8136 -55.4965 -3411.29 -46.3821 -66.8136 -46.3821 -1657.47 GPRESSURE: 3146 -3353.71 -55.0259 -65.2599 -56.5337 -3401.02 -43.1747 -65.8044 -45.9554 -1649.29 ENERGY: 3146 2614.5737 3635.0891 5649.7779 6.7305 -92266.0295 3091.0843 0.0000 0.0000 0.0000 -77268.7741 0.0000 -77268.7741 -77268.7741 0.0000 -2811.3114 -2801.3371 369451.9076 -2811.3114 -2801.3371 LINE MINIMIZER BRACKET: DX 7.59995e-07 6.83995e-06 DU -1.19133e-05 0.0031485 DUDX -8.16308 -6.43888 9.07859 PRESSURE: 3147 -3365.18 -55.4954 -66.8111 -55.4954 -3411.29 -46.3854 -66.8111 -46.3854 -1657.47 GPRESSURE: 3147 -3353.7 -55.0249 -65.2571 -56.5333 -3401.02 -43.1771 -65.8024 -45.9576 -1649.29 ENERGY: 3147 2614.5744 3635.0886 5649.7779 6.7305 -92266.0302 3091.0848 0.0000 0.0000 0.0000 -77268.7741 0.0000 -77268.7741 -77268.7741 0.0000 -2811.3119 -2801.3356 369451.9076 -2811.3119 -2801.3356 LINE MINIMIZER BRACKET: DX 6.83995e-07 6.15596e-06 DU -1.3126e-06 0.00314981 DUDX -6.43888 -4.88714 9.07859 LINE MINIMIZER REDUCING GRADIENT FROM 3904.23 TO 3.90423 PRESSURE: 3148 -3367.36 -55.3868 -69.1319 -55.3868 -3408.51 -45.8237 -69.1319 -45.8237 -1656.73 GPRESSURE: 3148 -3355 -54.7889 -68.218 -56.5938 -3398.1 -42.243 -68.7265 -45.0732 -1647.06 ENERGY: 3148 2615.8469 3635.0839 5649.7854 6.7458 -92269.3410 3091.6986 0.0000 0.0000 0.0000 -77270.1804 0.0000 -77270.1804 -77270.1804 0.0000 -2810.8662 -2800.0549 369451.9076 -2810.8662 -2800.0549 PRESSURE: 3149 -3369.99 -55.3181 -71.4297 -55.3181 -3406.17 -45.2679 -71.4297 -45.2679 -1656.33 GPRESSURE: 3149 -3356.45 -54.5994 -71.1574 -56.7036 -3395.3 -41.3226 -71.6356 -44.2073 -1644.88 ENERGY: 3149 2617.8789 3635.2924 5649.7985 6.7671 -92272.7063 3092.3709 0.0000 0.0000 0.0000 -77270.5986 0.0000 -77270.5986 -77270.5986 0.0000 -2810.8280 -2798.8762 369451.9076 -2810.8280 -2798.8762 PRESSURE: 3150 -3376.46 -55.1031 -75.9521 -55.1031 -3402.52 -44.122 -75.9521 -44.122 -1656.47 GPRESSURE: 3150 -3359.64 -54.1549 -76.9834 -56.8605 -3389.76 -39.4657 -77.3974 -42.4641 -1640.6 TIMING: 3150 CPU: 437.805, 0.138493/step Wall: 437.805, 0.138493/step, 0.0326998 hours remaining, 2584.082031 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: 3150 2624.2226 3636.3495 5649.8413 6.8269 -92279.4507 3093.8911 0.0000 0.0000 0.0000 -77268.3193 0.0000 -77268.3193 -77268.3193 0.0000 -2811.8173 -2796.6643 369451.9076 -2811.8173 -2796.6643 LINE MINIMIZER BRACKET: DX 0.000505267 0.00101053 DU -0.418176 2.27922 DUDX -1838.67 227.704 4363.32 PRESSURE: 3151 -3369.69 -55.3203 -71.1918 -55.3203 -3406.4 -45.3227 -71.1918 -45.3227 -1656.37 GPRESSURE: 3151 -3356.29 -54.6149 -70.8496 -56.6861 -3395.59 -41.4169 -71.331 -44.2945 -1645.13 ENERGY: 3151 2617.6231 3635.2596 5649.7968 6.7645 -92272.3467 3092.2956 0.0000 0.0000 0.0000 -77270.6070 0.0000 -77270.6070 -77270.6070 0.0000 -2810.8188 -2799.0046 369451.9076 -2810.8188 -2799.0046 LINE MINIMIZER BRACKET: DX 0.000450758 5.45093e-05 DU -0.42665 0.00847433 DUDX -1838.67 4.75817 227.704 PRESSURE: 3152 -3369.44 -55.3324 -70.9919 -55.3324 -3406.58 -45.3778 -70.9919 -45.3778 -1656.4 GPRESSURE: 3152 -3356.15 -54.6377 -70.5916 -56.6828 -3395.82 -41.5034 -71.0767 -44.3763 -1645.33 ENERGY: 3152 2617.4183 3635.2344 5649.7954 6.7624 -92272.0386 3092.2338 0.0000 0.0000 0.0000 -77270.5942 0.0000 -77270.5942 -77270.5942 0.0000 -2810.8031 -2799.0996 369451.9076 -2810.8031 -2799.0996 LINE MINIMIZER BRACKET: DX 4.50758e-05 5.45093e-05 DU -0.0128505 0.00847433 DUDX -179.632 4.75817 227.704 PRESSURE: 3153 -3369.67 -55.3214 -71.1698 -55.3214 -3406.41 -45.3264 -71.1698 -45.3264 -1656.37 GPRESSURE: 3153 -3356.28 -54.6169 -70.8218 -56.6855 -3395.61 -41.4234 -71.3036 -44.3007 -1645.15 ENERGY: 3153 2617.6024 3635.2570 5649.7966 6.7643 -92272.3145 3092.2894 0.0000 0.0000 0.0000 -77270.6048 0.0000 -77270.6048 -77270.6048 0.0000 -2810.8157 -2799.0127 369451.9076 -2810.8157 -2799.0127 LINE MINIMIZER BRACKET: DX 4.50758e-06 5.45093e-05 DU -0.00223691 0.00847433 DUDX -13.6769 4.75817 227.704 PRESSURE: 3154 -3369.69 -55.3204 -71.1897 -55.3204 -3406.4 -45.3232 -71.1897 -45.3232 -1656.37 GPRESSURE: 3154 -3356.29 -54.6151 -70.847 -56.686 -3395.6 -41.4177 -71.3284 -44.2953 -1645.13 ENERGY: 3154 2617.6211 3635.2594 5649.7968 6.7645 -92272.3437 3092.2950 0.0000 0.0000 0.0000 -77270.6070 0.0000 -77270.6070 -77270.6070 0.0000 -2810.8187 -2799.0056 369451.9076 -2810.8187 -2799.0056 LINE MINIMIZER BRACKET: DX 4.50758e-07 5.45093e-05 DU -1.93954e-05 0.00847433 DUDX 2.91448 4.75817 227.704 PRESSURE: 3155 -3369.69 -55.3203 -71.1918 -55.3203 -3406.4 -45.3227 -71.1918 -45.3227 -1656.37 GPRESSURE: 3155 -3356.29 -54.6149 -70.8496 -56.6861 -3395.59 -41.4169 -71.331 -44.2945 -1645.13 ENERGY: 3155 2617.6231 3635.2596 5649.7968 6.7645 -92272.3467 3092.2956 0.0000 0.0000 0.0000 -77270.6070 0.0000 -77270.6070 -77270.6070 0.0000 -2810.8188 -2799.0046 369451.9076 -2810.8188 -2799.0046 LINE MINIMIZER REDUCING GRADIENT FROM 3796.92 TO 3.79692 PRESSURE: 3156 -3363.92 -56.0688 -70.2118 -56.0688 -3401.29 -44.6535 -70.2118 -44.6535 -1649.77 GPRESSURE: 3156 -3354.11 -55.6304 -70.9216 -57.3468 -3394.22 -41.7215 -70.7189 -44.8374 -1641.4 ENERGY: 3156 2617.9356 3635.2107 5649.7957 6.7868 -92274.8015 3092.9101 0.0000 0.0000 0.0000 -77272.1626 0.0000 -77272.1626 -77272.1626 0.0000 -2804.9941 -2796.5770 369451.9076 -2804.9941 -2796.5770 PRESSURE: 3157 -3358.41 -56.8749 -69.2282 -56.8749 -3396.52 -44.011 -69.2282 -44.011 -1643.45 GPRESSURE: 3157 -3351.9 -56.6983 -70.9847 -58.064 -3392.85 -42.0512 -70.1038 -45.4083 -1637.67 ENERGY: 3157 2618.7628 3635.3530 5649.8007 6.8152 -92277.2363 3093.5757 0.0000 0.0000 0.0000 -77272.9290 0.0000 -77272.9290 -77272.9290 0.0000 -2799.4647 -2794.1400 369451.9076 -2799.4647 -2794.1400 PRESSURE: 3158 -3348.4 -58.4551 -67.2623 -58.4551 -3388.08 -42.6593 -67.2623 -42.6593 -1631.64 GPRESSURE: 3158 -3347.58 -58.7935 -71.1277 -59.4545 -3390.2 -42.6416 -68.8721 -46.4835 -1630.2 ENERGY: 3158 2621.9624 3636.2111 5649.8289 6.8903 -92282.1258 3095.0602 0.0000 0.0000 0.0000 -77272.1729 0.0000 -77272.1729 -77272.1729 0.0000 -2789.3756 -2789.3252 369451.9076 -2789.3756 -2789.3252 LINE MINIMIZER BRACKET: DX 0.000504587 0.00100917 DU -0.766396 0.756074 DUDX -2274.57 -751.741 2296.29 PRESSURE: 3159 -3355.75 -57.2445 -68.7295 -57.2445 -3394.21 -43.6519 -68.7295 -43.6519 -1640.33 GPRESSURE: 3159 -3350.77 -57.198 -71.0127 -58.3884 -3392.1 -42.1785 -69.7886 -45.6571 -1635.74 ENERGY: 3159 2619.3706 3635.4961 5649.8055 6.8317 -92278.4081 3093.9282 0.0000 0.0000 0.0000 -77272.9759 0.0000 -77272.9759 -77272.9759 0.0000 -2796.7643 -2792.8740 369451.9076 -2796.7643 -2792.8740 LINE MINIMIZER BRACKET: DX 0.00025272 0.000756453 DU -0.0469882 0.803063 DUDX -751.741 11.2923 2296.29 PRESSURE: 3160 -3356.01 -57.2169 -68.7766 -57.2169 -3394.43 -43.684 -68.7766 -43.684 -1640.64 GPRESSURE: 3160 -3350.88 -57.1582 -71.0068 -58.3654 -3392.18 -42.1624 -69.8173 -45.6286 -1635.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160 2619.3040 3635.4797 5649.8049 6.8300 -92278.2861 3093.8924 0.0000 0.0000 0.0000 -77272.9751 0.0000 -77272.9751 -77272.9751 0.0000 -2797.0257 -2792.9958 369451.9076 -2797.0257 -2792.9958 LINE MINIMIZER BRACKET: DX 2.5272e-05 0.000756453 DU -0.000885559 0.803063 DUDX -64.9875 11.2923 2296.29 PRESSURE: 3161 -3355.78 -57.2412 -68.736 -57.2412 -3394.23 -43.6554 -68.736 -43.6554 -1640.37 GPRESSURE: 3161 -3350.78 -57.1933 -71.0128 -58.3857 -3392.11 -42.1763 -69.7931 -45.6534 -1635.77 ENERGY: 3161 2619.3624 3635.4941 5649.8054 6.8315 -92278.3914 3093.9238 0.0000 0.0000 0.0000 -77272.9741 0.0000 -77272.9741 -77272.9741 0.0000 -2796.7942 -2792.8871 369451.9076 -2796.7942 -2792.8871 LINE MINIMIZER BRACKET: DX 3.07963e-06 0.000756453 DU -0.00188295 0.803063 DUDX 1.98982 11.2923 2296.29 PRESSURE: 3162 -3355.75 -57.2445 -68.7295 -57.2445 -3394.21 -43.6519 -68.7295 -43.6519 -1640.33 GPRESSURE: 3162 -3350.77 -57.198 -71.0127 -58.3884 -3392.1 -42.1785 -69.7886 -45.6571 -1635.74 ENERGY: 3162 2619.3706 3635.4961 5649.8055 6.8317 -92278.4081 3093.9282 0.0000 0.0000 0.0000 -77272.9759 0.0000 -77272.9759 -77272.9759 0.0000 -2796.7643 -2792.8740 369451.9076 -2796.7643 -2792.8740 LINE MINIMIZER REDUCING GRADIENT FROM 3700.08 TO 3.70008 PRESSURE: 3163 -3345.86 -55.968 -68.4399 -55.968 -3382.38 -42.9712 -68.4399 -42.9712 -1631.66 GPRESSURE: 3163 -3348.19 -56.398 -70.713 -57.8791 -3388.21 -42.1072 -69.7964 -45.3843 -1632.69 ENERGY: 3163 2617.3378 3635.3773 5649.8158 6.8430 -92278.2287 3094.4423 0.0000 0.0000 0.0000 -77274.4125 0.0000 -77274.4125 -77274.4125 0.0000 -2786.6347 -2789.6961 369451.9076 -2786.6347 -2789.6961 PRESSURE: 3164 -3336.36 -54.675 -68.184 -54.675 -3370.91 -42.2578 -68.184 -42.2578 -1623.34 GPRESSURE: 3164 -3345.71 -55.58 -70.4485 -57.3519 -3384.35 -42.0058 -69.8389 -45.0854 -1629.74 ENERGY: 3164 2615.8679 3635.4420 5649.8301 6.8551 -92278.1103 3095.0012 0.0000 0.0000 0.0000 -77275.1141 0.0000 -77275.1141 -77275.1141 0.0000 -2776.8700 -2786.6019 369451.9076 -2776.8700 -2786.6019 PRESSURE: 3165 -3318.21 -52.1015 -67.6135 -52.1015 -3348.72 -40.9055 -67.6135 -40.9055 -1607.38 GPRESSURE: 3165 -3340.75 -53.9669 -69.8668 -56.3158 -3376.52 -41.8827 -69.8776 -44.5739 -1623.75 ENERGY: 3165 2614.6158 3636.1223 5649.8703 6.8822 -92277.7400 3096.2538 0.0000 0.0000 0.0000 -77273.9955 0.0000 -77273.9955 -77273.9955 0.0000 -2758.1051 -2780.3410 369451.9076 -2758.1051 -2780.3410 LINE MINIMIZER BRACKET: DX 0.00049491 0.00098982 DU -0.701541 1.11853 DUDX -2098.59 -497.307 2706.79 PRESSURE: 3166 -3333.52 -54.2722 -68.0913 -54.2722 -3367.45 -42.0433 -68.0913 -42.0433 -1620.86 GPRESSURE: 3166 -3344.95 -55.3243 -70.3552 -57.1819 -3383.16 -41.9789 -69.8394 -44.9981 -1628.85 ENERGY: 3166 2615.5309 3635.4984 5649.8352 6.8590 -92278.0703 3095.1809 0.0000 0.0000 0.0000 -77275.1658 0.0000 -77275.1658 -77275.1658 0.0000 -2773.9421 -2785.6564 369451.9076 -2773.9421 -2785.6564 LINE MINIMIZER BRACKET: DX 0.000151242 0.000838578 DU -0.0517748 1.17031 DUDX -497.307 -7.87108 2706.79 PRESSURE: 3167 -3331.94 -54.0532 -68.0447 -54.0532 -3365.51 -41.9314 -68.0447 -41.9314 -1619.47 GPRESSURE: 3167 -3344.52 -55.1877 -70.3078 -57.0944 -3382.47 -41.97 -69.8437 -44.9582 -1628.33 ENERGY: 3167 2615.3667 3635.5371 5649.8382 6.8612 -92278.0232 3095.2824 0.0000 0.0000 0.0000 -77275.1376 0.0000 -77275.1376 -77275.1376 0.0000 -2772.3048 -2785.1078 369451.9076 -2772.3048 -2785.1078 LINE MINIMIZER BRACKET: DX 0.000151242 8.38578e-05 DU -0.0517748 0.0282148 DUDX -497.307 -7.87108 263.568 PRESSURE: 3168 -3333.36 -54.2525 -68.087 -54.2525 -3367.26 -42.0315 -68.087 -42.0315 -1620.72 GPRESSURE: 3168 -3344.91 -55.3132 -70.3512 -57.1754 -3383.1 -41.9774 -69.8398 -44.9937 -1628.8 ENERGY: 3168 2615.5138 3635.5020 5649.8355 6.8592 -92278.0674 3095.1910 0.0000 0.0000 0.0000 -77275.1659 0.0000 -77275.1659 -77275.1659 0.0000 -2773.7799 -2785.6033 369451.9076 -2773.7799 -2785.6033 LINE MINIMIZER BRACKET: DX 8.38578e-06 7.5472e-05 DU -3.50646e-05 0.0282499 DUDX -7.87108 19.2824 263.568 PRESSURE: 3169 -3333.42 -54.262 -68.0887 -54.262 -3367.33 -42.037 -68.0887 -42.037 -1620.78 GPRESSURE: 3169 -3344.92 -55.3192 -70.3527 -57.1795 -3383.12 -41.9787 -69.8395 -44.9962 -1628.82 ENERGY: 3169 2615.5208 3635.5005 5649.8354 6.8591 -92278.0661 3095.1869 0.0000 0.0000 0.0000 -77275.1634 0.0000 -77275.1634 -77275.1634 0.0000 -2773.8439 -2785.6224 369451.9076 -2773.8439 -2785.6224 LINE MINIMIZER BRACKET: DX 3.44569e-06 7.5472e-05 DU -0.00250438 0.0282499 DUDX 8.12396 19.2824 263.568 PRESSURE: 3170 -3333.36 -54.2525 -68.087 -54.2525 -3367.26 -42.0315 -68.087 -42.0315 -1620.72 GPRESSURE: 3170 -3344.91 -55.3132 -70.3512 -57.1754 -3383.1 -41.9774 -69.8398 -44.9937 -1628.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170 2615.5138 3635.5020 5649.8355 6.8592 -92278.0674 3095.1910 0.0000 0.0000 0.0000 -77275.1659 0.0000 -77275.1659 -77275.1659 0.0000 -2773.7799 -2785.6033 369451.9076 -2773.7799 -2785.6033 LINE MINIMIZER REDUCING GRADIENT FROM 3857.79 TO 3.85779 PRESSURE: 3171 -3327.2 -53.4595 -68.5917 -53.4595 -3361.63 -43.8787 -68.5917 -43.8787 -1618.37 GPRESSURE: 3171 -3340.79 -53.8712 -70.3351 -56.0493 -3379.45 -43.0326 -70.1221 -46.008 -1628.92 ENERGY: 3171 2614.2732 3635.6371 5649.8418 6.8404 -92278.9902 3095.8498 0.0000 0.0000 0.0000 -77276.5479 0.0000 -77276.5479 -77276.5479 0.0000 -2769.0672 -2783.0543 369451.9076 -2769.0672 -2783.0543 PRESSURE: 3172 -3321.37 -52.6529 -69.0575 -52.6529 -3356.44 -45.6817 -69.0575 -45.6817 -1616.29 GPRESSURE: 3172 -3336.75 -52.4079 -70.2853 -54.9027 -3375.93 -44.0477 -70.3706 -46.9812 -1629.05 ENERGY: 3172 2613.6027 3635.9760 5649.8529 6.8231 -92279.9540 3096.5506 0.0000 0.0000 0.0000 -77277.1487 0.0000 -77277.1487 -77277.1487 0.0000 -2764.7017 -2780.5766 369451.9076 -2764.7017 -2780.5766 PRESSURE: 3173 -3310.64 -51.0632 -70.0178 -51.0632 -3346.95 -49.3018 -70.0178 -49.3018 -1612.94 GPRESSURE: 3173 -3328.76 -49.495 -70.2312 -52.6167 -3368.89 -46.1031 -70.9052 -48.9578 -1629.37 ENERGY: 3173 2613.9713 3637.2653 5649.8892 6.7935 -92281.8438 3098.0790 0.0000 0.0000 0.0000 -77275.8456 0.0000 -77275.8456 -77275.8456 0.0000 -2756.8442 -2775.6745 369451.9076 -2756.8442 -2775.6745 LINE MINIMIZER BRACKET: DX 0.000470679 0.000941358 DU -0.600792 1.30311 DUDX -2120.46 -383.059 3093.07 PRESSURE: 3174 -3320.17 -52.4675 -69.1689 -52.4675 -3355.38 -46.0879 -69.1689 -46.0879 -1615.89 GPRESSURE: 3174 -3335.9 -52.0796 -70.2869 -54.6421 -3375.19 -44.2832 -70.4354 -47.2081 -1629.1 ENERGY: 3174 2613.5325 3636.0764 5649.8559 6.8196 -92280.1803 3096.7080 0.0000 0.0000 0.0000 -77277.1879 0.0000 -77277.1879 -77277.1879 0.0000 -2763.8138 -2780.0630 369451.9076 -2763.8138 -2780.0630 LINE MINIMIZER BRACKET: DX 0.000102016 0.000839342 DU -0.0392503 1.34236 DUDX -383.059 -6.54087 3093.07 PRESSURE: 3175 -3319.18 -52.3453 -69.245 -52.3453 -3354.48 -46.4008 -69.245 -46.4008 -1615.55 GPRESSURE: 3175 -3335.18 -51.841 -70.2722 -54.4582 -3374.55 -44.4554 -70.4729 -47.3734 -1629.11 ENERGY: 3175 2613.4948 3636.1661 5649.8585 6.8168 -92280.3420 3096.8391 0.0000 0.0000 0.0000 -77277.1667 0.0000 -77277.1667 -77277.1667 0.0000 -2763.0684 -2779.6150 369451.9076 -2763.0684 -2779.6150 LINE MINIMIZER BRACKET: DX 0.000102016 8.39342e-05 DU -0.0392503 0.0212363 DUDX -383.059 -6.54087 303.346 PRESSURE: 3176 -3320.07 -52.4535 -69.1768 -52.4535 -3355.28 -46.1181 -69.1768 -46.1181 -1615.86 GPRESSURE: 3176 -3335.83 -52.0539 -70.2856 -54.622 -3375.13 -44.2996 -70.4394 -47.2233 -1629.1 ENERGY: 3176 2613.5279 3636.0850 5649.8562 6.8193 -92280.1975 3096.7211 0.0000 0.0000 0.0000 -77277.1880 0.0000 -77277.1880 -77277.1880 0.0000 -2763.7399 -2780.0194 369451.9076 -2763.7399 -2780.0194 LINE MINIMIZER BRACKET: DX 8.39342e-06 7.55407e-05 DU -6.28581e-05 0.0212991 DUDX -6.54087 24.4586 303.346 PRESSURE: 3177 -3320.11 -52.4594 -69.1741 -52.4594 -3355.32 -46.1054 -69.1741 -46.1054 -1615.87 GPRESSURE: 3177 -3335.85 -52.0642 -70.2864 -54.6302 -3375.16 -44.2922 -70.4381 -47.2164 -1629.1 ENERGY: 3177 2613.5296 3636.0817 5649.8561 6.8194 -92280.1913 3096.7161 0.0000 0.0000 0.0000 -77277.1884 0.0000 -77277.1884 -77277.1884 0.0000 -2763.7686 -2780.0365 369451.9076 -2763.7686 -2780.0365 LINE MINIMIZER BRACKET: DX 5.18048e-06 3.21294e-06 DU -0.000440413 0.000377555 DUDX -6.54087 12.5936 24.4586 PRESSURE: 3178 -3320.12 -52.4603 -69.1736 -52.4603 -3355.33 -46.1034 -69.1736 -46.1034 -1615.87 GPRESSURE: 3178 -3335.86 -52.0658 -70.2864 -54.6314 -3375.16 -44.291 -70.4378 -47.2153 -1629.1 ENERGY: 3178 2613.5299 3636.0812 5649.8560 6.8195 -92280.1902 3096.7153 0.0000 0.0000 0.0000 -77277.1884 0.0000 -77277.1884 -77277.1884 0.0000 -2763.7732 -2780.0392 369451.9076 -2763.7732 -2780.0392 LINE MINIMIZER BRACKET: DX 4.66243e-06 5.18048e-07 DU -0.000448154 7.74156e-06 DUDX -6.54087 10.6812 12.5936 PRESSURE: 3179 -3320.12 -52.4602 -69.173 -52.4602 -3355.33 -46.1015 -69.173 -46.1015 -1615.88 GPRESSURE: 3179 -3335.86 -52.0666 -70.2863 -54.6318 -3375.16 -44.2897 -70.4375 -47.2142 -1629.1 ENERGY: 3179 2613.5301 3636.0807 5649.8560 6.8195 -92280.1888 3096.7146 0.0000 0.0000 0.0000 -77277.1879 0.0000 -77277.1879 -77277.1879 0.0000 -2763.7767 -2780.0412 369451.9076 -2763.7767 -2780.0412 LINE MINIMIZER BRACKET: DX 4.66243e-07 5.18048e-07 DU -0.000521894 7.74156e-06 DUDX 8.95893 10.6812 12.5936 PRESSURE: 3180 -3320.12 -52.4603 -69.1736 -52.4603 -3355.33 -46.1034 -69.1736 -46.1034 -1615.87 GPRESSURE: 3180 -3335.86 -52.0658 -70.2864 -54.6314 -3375.16 -44.291 -70.4378 -47.2153 -1629.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180 2613.5299 3636.0812 5649.8560 6.8195 -92280.1902 3096.7153 0.0000 0.0000 0.0000 -77277.1884 0.0000 -77277.1884 -77277.1884 0.0000 -2763.7732 -2780.0392 369451.9076 -2763.7732 -2780.0392 LINE MINIMIZER REDUCING GRADIENT FROM 3769.26 TO 3.76926 PRESSURE: 3181 -3327.97 -53.3692 -68.1973 -53.3692 -3365.99 -44.6907 -68.1973 -44.6907 -1620.16 GPRESSURE: 3181 -3337.73 -51.7495 -68.9908 -54.3661 -3379.02 -42.3248 -69.3073 -45.2448 -1630.53 ENERGY: 3181 2614.5796 3636.6359 5649.8348 6.7913 -92284.0018 3097.6054 0.0000 0.0000 0.0000 -77278.5550 0.0000 -77278.5550 -77278.5550 0.0000 -2771.3735 -2782.4281 369451.9076 -2771.3735 -2782.4281 PRESSURE: 3182 -3336.13 -54.2585 -67.2309 -54.2585 -3376.94 -43.32 -67.2309 -43.32 -1624.68 GPRESSURE: 3182 -3339.64 -51.4075 -67.7046 -54.0744 -3382.89 -40.408 -68.1895 -43.323 -1631.96 ENERGY: 3182 2616.1568 3637.3902 5649.8193 6.7688 -92287.8028 3098.5326 0.0000 0.0000 0.0000 -77279.1351 0.0000 -77279.1351 -77279.1351 0.0000 -2779.2520 -2784.8312 369451.9076 -2779.2520 -2784.8312 PRESSURE: 3183 -3353.32 -56.0321 -65.2699 -56.0321 -3399.93 -40.5512 -65.2699 -40.5512 -1634.65 GPRESSURE: 3183 -3343.59 -50.7007 -65.1057 -53.4708 -3390.83 -36.5573 -65.933 -39.4608 -1635.03 ENERGY: 3183 2620.8951 3639.4975 5649.8058 6.7412 -92295.4914 3100.4995 0.0000 0.0000 0.0000 -77278.0522 0.0000 -77278.0522 -77278.0522 0.0000 -2795.9670 -2789.8160 369451.9076 -2795.9670 -2789.8160 LINE MINIMIZER BRACKET: DX 0.000465451 0.000930902 DU -0.580127 1.08287 DUDX -2116.16 -462.09 2850.42 PRESSURE: 3184 -3338.54 -54.5333 -66.9433 -54.5333 -3380.18 -42.9229 -66.9433 -42.9229 -1626.07 GPRESSURE: 3184 -3340.24 -51.3314 -67.3255 -54.0143 -3384.05 -39.857 -67.8603 -42.7693 -1632.43 ENERGY: 3184 2616.7016 3637.6411 5649.8160 6.7634 -92288.9358 3098.8031 0.0000 0.0000 0.0000 -77279.2107 0.0000 -77279.2107 -77279.2107 0.0000 -2781.5995 -2785.5748 369451.9076 -2781.5995 -2785.5748 LINE MINIMIZER BRACKET: DX 0.000132329 0.000798572 DU -0.0755638 1.15843 DUDX -462.09 8.38067 2850.42 PRESSURE: 3185 -3338.3 -54.511 -66.9717 -54.511 -3379.85 -42.9583 -66.9717 -42.9583 -1625.93 GPRESSURE: 3185 -3340.18 -51.3444 -67.3626 -54.0255 -3383.93 -39.9078 -67.893 -42.8202 -1632.38 ENERGY: 3185 2616.6452 3637.6153 5649.8163 6.7640 -92288.8201 3098.7759 0.0000 0.0000 0.0000 -77279.2035 0.0000 -77279.2035 -77279.2035 0.0000 -2781.3611 -2785.4979 369451.9076 -2781.3611 -2785.4979 LINE MINIMIZER BRACKET: DX 1.32329e-05 0.000798572 DU -0.00717047 1.15843 DUDX -38.6552 8.38067 2850.42 PRESSURE: 3186 -3338.52 -54.5316 -66.9449 -54.5316 -3380.14 -42.9245 -66.9449 -42.9245 -1626.06 GPRESSURE: 3186 -3340.23 -51.333 -67.3281 -54.016 -3384.04 -39.8599 -67.8626 -42.7726 -1632.42 ENERGY: 3186 2616.6959 3637.6385 5649.8160 6.7635 -92288.9214 3098.8003 0.0000 0.0000 0.0000 -77279.2072 0.0000 -77279.2072 -77279.2072 0.0000 -2781.5728 -2785.5643 369451.9076 -2781.5728 -2785.5643 LINE MINIMIZER BRACKET: DX 1.32329e-06 0.000798572 DU -0.00347435 1.15843 DUDX 3.6804 8.38067 2850.42 PRESSURE: 3187 -3338.54 -54.5333 -66.9433 -54.5333 -3380.18 -42.9229 -66.9433 -42.9229 -1626.07 GPRESSURE: 3187 -3340.24 -51.3314 -67.3255 -54.0143 -3384.05 -39.857 -67.8603 -42.7693 -1632.43 ENERGY: 3187 2616.7016 3637.6411 5649.8160 6.7634 -92288.9358 3098.8031 0.0000 0.0000 0.0000 -77279.2107 0.0000 -77279.2107 -77279.2107 0.0000 -2781.5995 -2785.5748 369451.9076 -2781.5995 -2785.5748 LINE MINIMIZER REDUCING GRADIENT FROM 3339.94 TO 3.33994 PRESSURE: 3188 -3349.61 -54.3038 -68.2482 -54.3038 -3388.35 -44.7594 -68.2482 -44.7594 -1631.31 GPRESSURE: 3188 -3345.91 -50.872 -68.6766 -53.3973 -3386.27 -42.1821 -69.57 -44.7645 -1634.67 ENERGY: 3188 2617.4734 3637.8945 5649.8048 6.7498 -92292.0892 3099.6678 0.0000 0.0000 0.0000 -77280.4988 0.0000 -77280.4988 -77280.4988 0.0000 -2789.7553 -2788.9494 369451.9076 -2789.7553 -2788.9494 PRESSURE: 3189 -3360.91 -54.0607 -69.5756 -54.0607 -3396.74 -46.5844 -69.5756 -46.5844 -1636.72 GPRESSURE: 3189 -3351.6 -50.3984 -70.0526 -52.7703 -3388.45 -44.4972 -71.3032 -46.7546 -1636.87 ENERGY: 3189 2618.7111 3638.3065 5649.7975 6.7402 -92295.2006 3100.5631 0.0000 0.0000 0.0000 -77281.0822 0.0000 -77281.0822 -77281.0822 0.0000 -2798.1213 -2792.3054 369451.9076 -2798.1213 -2792.3054 PRESSURE: 3190 -3384.43 -53.6589 -72.1218 -53.6589 -3414.39 -50.301 -72.1218 -50.301 -1648.35 GPRESSURE: 3190 -3363.22 -49.5292 -72.7121 -51.5922 -3392.95 -49.2033 -74.6712 -50.812 -1641.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190 2622.5848 3639.6061 5649.7948 6.7328 -92301.5253 3102.4461 0.0000 0.0000 0.0000 -77280.3606 0.0000 -77280.3606 -77280.3606 0.0000 -2815.7218 -2799.2057 369451.9076 -2815.7218 -2799.2057 LINE MINIMIZER BRACKET: DX 0.000480233 0.000960467 DU -0.583354 0.721582 DUDX -1967.15 -593.546 2156.72 PRESSURE: 3191 -3365.98 -53.9807 -70.1428 -53.9807 -3400.51 -47.3983 -70.1428 -47.3983 -1639.2 GPRESSURE: 3191 -3354.12 -50.2152 -70.6422 -52.5193 -3389.4 -45.5285 -72.0504 -47.6425 -1637.87 ENERGY: 3191 2619.4056 3638.5388 5649.7956 6.7372 -92296.5750 3100.9680 0.0000 0.0000 0.0000 -77281.1298 0.0000 -77281.1298 -77281.1298 0.0000 -2801.8957 -2793.7970 369451.9076 -2801.8957 -2793.7970 LINE MINIMIZER BRACKET: DX 0.000211953 0.000748514 DU -0.0476874 0.769269 DUDX -593.546 12.9996 2156.72 PRESSURE: 3192 -3365.47 -53.9908 -70.084 -53.9908 -3400.13 -47.3127 -70.084 -47.3127 -1638.95 GPRESSURE: 3192 -3353.88 -50.2357 -70.5814 -52.5461 -3389.3 -45.4214 -71.9738 -47.5493 -1637.77 ENERGY: 3192 2619.3321 3638.5141 5649.7957 6.7375 -92296.4382 3100.9272 0.0000 0.0000 0.0000 -77281.1315 0.0000 -77281.1315 -77281.1315 0.0000 -2801.5167 -2793.6484 369451.9076 -2801.5167 -2793.6484 LINE MINIMIZER BRACKET: DX 0.000190758 2.11953e-05 DU -0.049324 0.00163664 DUDX -593.546 -47.678 12.9996 PRESSURE: 3193 -3365.57 -53.99 -70.0971 -53.99 -3400.2 -47.3284 -70.0971 -47.3284 -1639 GPRESSURE: 3193 -3353.92 -50.2329 -70.595 -52.5419 -3389.32 -45.4412 -71.9902 -47.5666 -1637.79 ENERGY: 3193 2619.3461 3638.5188 5649.7957 6.7374 -92296.4654 3100.9350 0.0000 0.0000 0.0000 -77281.1324 0.0000 -77281.1324 -77281.1324 0.0000 -2801.5901 -2793.6779 369451.9076 -2801.5901 -2793.6779 LINE MINIMIZER BRACKET: DX 4.04559e-06 1.71497e-05 DU -0.000914926 0.00255157 DUDX -47.678 -36.1003 12.9996 PRESSURE: 3194 -3365.61 -53.9893 -70.1031 -53.9893 -3400.23 -47.335 -70.1031 -47.335 -1639.02 GPRESSURE: 3194 -3353.95 -50.2312 -70.6012 -52.5398 -3389.33 -45.4495 -71.9978 -47.5736 -1637.8 ENERGY: 3194 2619.3520 3638.5208 5649.7957 6.7374 -92296.4777 3100.9383 0.0000 0.0000 0.0000 -77281.1336 0.0000 -77281.1336 -77281.1336 0.0000 -2801.6221 -2793.6913 369451.9076 -2801.6221 -2793.6913 LINE MINIMIZER BRACKET: DX 1.71497e-06 1.54347e-05 DU -0.00115875 0.00371032 DUDX -36.1003 -31.1961 12.9996 PRESSURE: 3195 -3365.65 -53.9887 -70.1054 -53.9887 -3400.26 -47.3425 -70.1054 -47.3425 -1639.04 GPRESSURE: 3195 -3353.97 -50.2299 -70.6037 -52.5379 -3389.33 -45.4586 -72.0014 -47.5818 -1637.8 ENERGY: 3195 2619.3573 3638.5226 5649.7957 6.7374 -92296.4853 3100.9413 0.0000 0.0000 0.0000 -77281.1311 0.0000 -77281.1311 -77281.1311 0.0000 -2801.6472 -2793.6996 369451.9076 -2801.6472 -2793.6996 LINE MINIMIZER BRACKET: DX 1.71497e-06 1.54347e-06 DU -0.00115875 0.00249434 DUDX -36.1003 -31.1961 -26.7562 PRESSURE: 3196 -3365.61 -53.9893 -70.1031 -53.9893 -3400.23 -47.335 -70.1031 -47.335 -1639.02 GPRESSURE: 3196 -3353.95 -50.2312 -70.6012 -52.5398 -3389.33 -45.4495 -71.9978 -47.5736 -1637.8 ENERGY: 3196 2619.3520 3638.5208 5649.7957 6.7374 -92296.4777 3100.9383 0.0000 0.0000 0.0000 -77281.1336 0.0000 -77281.1336 -77281.1336 0.0000 -2801.6221 -2793.6913 369451.9076 -2801.6221 -2793.6913 LINE MINIMIZER REDUCING GRADIENT FROM 3346.27 TO 3.34627 PRESSURE: 3197 -3365.33 -53.9053 -69.7751 -53.9053 -3401.17 -46.471 -69.7751 -46.471 -1639.22 GPRESSURE: 3197 -3354.69 -50.3923 -70.0346 -52.5011 -3390.4 -44.4046 -70.9609 -46.6184 -1638.71 ENERGY: 3197 2617.9409 3638.0686 5649.7848 6.7361 -92296.5921 3101.5682 0.0000 0.0000 0.0000 -77282.4935 0.0000 -77282.4935 -77282.4935 0.0000 -2801.9032 -2794.5994 369451.9076 -2801.9032 -2794.5994 PRESSURE: 3198 -3365.3 -53.8188 -69.4395 -53.8188 -3402.4 -45.6202 -69.4395 -45.6202 -1639.51 GPRESSURE: 3198 -3355.47 -50.5472 -69.4595 -52.4628 -3391.53 -43.3712 -69.9182 -45.6822 -1639.51 ENERGY: 3198 2616.8482 3637.7280 5649.7762 6.7351 -92296.6980 3102.2259 0.0000 0.0000 0.0000 -77283.3846 0.0000 -77283.3846 -77283.3846 0.0000 -2802.4029 -2795.5047 369451.9076 -2802.4029 -2795.5047 PRESSURE: 3199 -3365.79 -53.6399 -68.8034 -53.6399 -3405.54 -43.8422 -68.8034 -43.8422 -1640.83 GPRESSURE: 3199 -3356.93 -50.8452 -68.3493 -52.3644 -3393.74 -41.2378 -67.8645 -43.7412 -1641.24 ENERGY: 3199 2615.6178 3637.3813 5649.7664 6.7343 -92296.8809 3103.6255 0.0000 0.0000 0.0000 -77283.7557 0.0000 -77283.7557 -77283.7557 0.0000 -2804.0546 -2797.3043 369451.9076 -2804.0546 -2797.3043 PRESSURE: 3200 -3369.68 -53.373 -67.5418 -53.373 -3414.73 -40.3337 -67.5418 -40.3337 -1645.99 GPRESSURE: 3200 -3360.11 -51.519 -66.1778 -52.2208 -3398.21 -37.06 -63.7892 -39.9511 -1644.76 TIMING: 3200 CPU: 444.76, 0.139112/step Wall: 444.76, 0.139112/step, 0.0309138 hours remaining, 2584.070312 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: 3200 2616.9828 3638.0259 5649.7753 6.7367 -92297.2941 3106.7699 0.0000 0.0000 0.0000 -77279.0034 0.0000 -77279.0034 -77279.0034 0.0000 -2810.1350 -2801.0255 369451.9076 -2810.1350 -2801.0255 LINE MINIMIZER BRACKET: DX 0.000933383 0.00186677 DU -0.37108 4.75228 DUDX -1384.48 580.543 4526.13 PRESSURE: 3201 -3365.55 -53.6833 -68.9964 -53.6833 -3404.54 -44.3812 -68.9964 -44.3812 -1640.37 GPRESSURE: 3201 -3356.5 -50.7488 -68.6829 -52.3841 -3393.12 -41.8796 -68.4777 -44.3265 -1640.74 ENERGY: 3201 2615.8500 3637.4377 5649.7683 6.7344 -92296.8444 3103.1983 0.0000 0.0000 0.0000 -77283.8558 0.0000 -77283.8558 -77283.8558 0.0000 -2803.4881 -2796.7872 369451.9076 -2803.4881 -2796.7872 LINE MINIMIZER BRACKET: DX 0.000656385 0.000276999 DU -0.471131 0.10005 DUDX -1384.48 -3.0027 580.543 LINE MINIMIZER REDUCING GRADIENT FROM 4340.03 TO 4.34003 PRESSURE: 3202 -3366.15 -54.3041 -72.7985 -54.3041 -3402.35 -47.4117 -72.7985 -47.4117 -1634.34 GPRESSURE: 3202 -3358.36 -52.3806 -72.6981 -53.2931 -3390.02 -45.6075 -71.088 -48.1384 -1634.8 ENERGY: 3202 2615.1642 3636.9689 5649.7626 6.7393 -92299.5042 3104.7295 0.0000 0.0000 0.0000 -77286.1397 0.0000 -77286.1397 -77286.1397 0.0000 -2800.9468 -2794.3925 369451.9076 -2800.9468 -2794.3925 PRESSURE: 3203 -3367.95 -54.926 -76.6297 -54.926 -3401.44 -50.3642 -76.6297 -50.3642 -1629.44 GPRESSURE: 3203 -3360.3 -53.9944 -76.7572 -54.1664 -3387.03 -49.2664 -73.7433 -51.8861 -1628.92 ENERGY: 3203 2616.1737 3637.0378 5649.7706 6.7498 -92302.1702 3106.4018 0.0000 0.0000 0.0000 -77286.0365 0.0000 -77286.0365 -77286.0365 0.0000 -2799.6118 -2792.0819 369451.9076 -2799.6118 -2792.0819 LINE MINIMIZER BRACKET: DX 0.000800006 0.000800006 DU -2.28393 0.103185 DUDX -4340.03 -1356.1 1637.58 PRESSURE: 3204 -3366.84 -54.585 -74.5524 -54.585 -3401.8 -48.7632 -74.5524 -48.7632 -1631.98 GPRESSURE: 3204 -3359.25 -53.117 -74.5547 -53.6917 -3388.67 -47.2817 -72.3048 -49.853 -1632.12 ENERGY: 3204 2615.4145 3636.9336 5649.7646 6.7434 -92300.7371 3105.4753 0.0000 0.0000 0.0000 -77286.4056 0.0000 -77286.4056 -77286.4056 0.0000 -2800.2050 -2793.3446 369451.9076 -2800.2050 -2793.3446 LINE MINIMIZER BRACKET: DX 0.000365262 0.000434743 DU -0.265933 0.369117 DUDX -1356.1 9.34614 1637.58 PRESSURE: 3205 -3366.76 -54.5559 -74.3785 -54.5559 -3401.83 -48.6265 -74.3785 -48.6265 -1632.19 GPRESSURE: 3205 -3359.15 -53.0415 -74.3707 -53.6513 -3388.79 -47.1122 -72.1847 -49.6797 -1632.37 ENERGY: 3205 2615.3736 3636.9321 5649.7643 6.7430 -92300.6048 3105.3994 0.0000 0.0000 0.0000 -77286.3925 0.0000 -77286.3925 -77286.3925 0.0000 -2800.2585 -2793.4393 369451.9076 -2800.2585 -2793.4393 LINE MINIMIZER BRACKET: DX 3.65262e-05 0.000434743 DU -0.0131504 0.369117 DUDX -127.325 9.34614 1637.58 PRESSURE: 3206 -3366.83 -54.5888 -74.5353 -54.5888 -3401.81 -48.7487 -74.5353 -48.7487 -1632 GPRESSURE: 3206 -3359.23 -53.1158 -74.5363 -53.6941 -3388.68 -47.2639 -72.2929 -49.8348 -1632.15 ENERGY: 3206 2615.4103 3636.9334 5649.7645 6.7434 -92300.7247 3105.4677 0.0000 0.0000 0.0000 -77286.4053 0.0000 -77286.4053 -77286.4053 0.0000 -2800.2111 -2793.3547 369451.9076 -2800.2111 -2793.3547 LINE MINIMIZER BRACKET: DX 3.65262e-06 0.000434743 DU -0.000298122 0.369117 DUDX -4.315 9.34614 1637.58 LINE MINIMIZER REDUCING GRADIENT FROM 4682.04 TO 4.68204 PRESSURE: 3207 -3362.71 -54.4742 -72.8234 -54.4742 -3402.39 -47.0813 -72.8234 -47.0813 -1634.52 GPRESSURE: 3207 -3354.45 -53.1714 -72.8999 -53.716 -3388.6 -46.1575 -71.0846 -48.4098 -1633.25 ENERGY: 3207 2616.4165 3636.8097 5649.7705 6.7520 -92304.0699 3106.5012 0.0000 0.0000 0.0000 -77287.8199 0.0000 -77287.8199 -77287.8199 0.0000 -2799.8732 -2792.0992 369451.9076 -2799.8732 -2792.0992 PRESSURE: 3208 -3358.89 -54.4331 -71.122 -54.4331 -3403.34 -45.4156 -71.122 -45.4156 -1637.33 GPRESSURE: 3208 -3349.65 -53.2888 -71.2776 -53.8021 -3388.56 -45.0527 -69.8932 -46.9942 -1634.36 ENERGY: 3208 2617.9417 3636.8399 5649.7805 6.7636 -92307.3988 3107.5695 0.0000 0.0000 0.0000 -77288.5037 0.0000 -77288.5037 -77288.5037 0.0000 -2799.8519 -2790.8588 369451.9076 -2799.8519 -2790.8588 PRESSURE: 3209 -3352.24 -54.3552 -67.6244 -54.3552 -3406.29 -42.1118 -67.6244 -42.1118 -1643.88 GPRESSURE: 3209 -3340.16 -53.5023 -67.9685 -53.9377 -3388.58 -42.8821 -67.4361 -44.2149 -1636.67 ENERGY: 3209 2622.5511 3637.3617 5649.8124 6.7958 -92314.0522 3109.8123 0.0000 0.0000 0.0000 -77287.7190 0.0000 -77287.7190 -77287.7190 0.0000 -2800.8044 -2788.4682 369451.9076 -2800.8044 -2788.4682 LINE MINIMIZER BRACKET: DX 0.000382857 0.000765714 DU -0.683777 0.784731 DUDX -2820.82 -957.172 2779.71 PRESSURE: 3210 -3357.19 -54.4139 -70.2954 -54.4139 -3403.94 -44.6276 -70.2954 -44.6276 -1638.79 GPRESSURE: 3210 -3347.38 -53.3429 -70.4952 -53.8379 -3388.57 -44.538 -69.3166 -46.3316 -1634.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210 2618.8643 3636.9095 5649.7867 6.7703 -92309.0185 3108.0980 0.0000 0.0000 0.0000 -77288.5898 0.0000 -77288.5898 -77288.5898 0.0000 -2799.9735 -2790.2839 369451.9076 -2799.9735 -2790.2839 LINE MINIMIZER BRACKET: DX 0.000184893 0.00058082 DU -0.0860599 0.870791 DUDX -957.172 -56.1332 2779.71 PRESSURE: 3211 -3356.65 -54.3966 -70.0269 -54.3966 -3404.15 -44.3826 -70.0269 -44.3826 -1639.27 GPRESSURE: 3211 -3346.64 -53.3501 -70.2409 -53.8375 -3388.58 -44.3784 -69.1256 -46.125 -1635.08 ENERGY: 3211 2619.1791 3636.9388 5649.7889 6.7725 -92309.5232 3108.2657 0.0000 0.0000 0.0000 -77288.5782 0.0000 -77288.5782 -77288.5782 0.0000 -2800.0234 -2790.1005 369451.9076 -2800.0234 -2790.1005 LINE MINIMIZER BRACKET: DX 0.000184893 5.8082e-05 DU -0.0860599 0.0115554 DUDX -957.172 -56.1332 227.144 PRESSURE: 3212 -3357.12 -54.4194 -70.262 -54.4194 -3403.96 -44.6026 -70.262 -44.6026 -1638.85 GPRESSURE: 3212 -3347.28 -53.351 -70.4637 -53.8451 -3388.57 -44.5224 -69.2917 -46.3105 -1634.93 ENERGY: 3212 2618.8983 3636.9125 5649.7869 6.7705 -92309.0708 3108.1164 0.0000 0.0000 0.0000 -77288.5861 0.0000 -77288.5861 -77288.5861 0.0000 -2799.9752 -2790.2601 369451.9076 -2799.9752 -2790.2601 LINE MINIMIZER BRACKET: DX 0.000184893 6.39071e-06 DU -0.0860599 0.00372923 DUDX -957.172 -56.1332 -24.9715 PRESSURE: 3213 -3357.19 -54.4139 -70.2954 -54.4139 -3403.94 -44.6276 -70.2954 -44.6276 -1638.79 GPRESSURE: 3213 -3347.38 -53.3429 -70.4952 -53.8379 -3388.57 -44.538 -69.3166 -46.3316 -1634.91 ENERGY: 3213 2618.8643 3636.9095 5649.7867 6.7703 -92309.0185 3108.0980 0.0000 0.0000 0.0000 -77288.5898 0.0000 -77288.5898 -77288.5898 0.0000 -2799.9735 -2790.2839 369451.9076 -2799.9735 -2790.2839 LINE MINIMIZER REDUCING GRADIENT FROM 3648.12 TO 3.64812 PRESSURE: 3214 -3351.56 -54.8859 -71.3115 -54.8859 -3396.95 -44.8825 -71.3115 -44.8825 -1635.71 GPRESSURE: 3214 -3344.33 -53.4087 -71.363 -54.2728 -3385.32 -45.0841 -71.1531 -46.3069 -1632.48 ENERGY: 3214 2619.0149 3636.5777 5649.7903 6.7802 -92310.6581 3108.7100 0.0000 0.0000 0.0000 -77289.7849 0.0000 -77289.7849 -77289.7849 0.0000 -2794.7386 -2787.3783 369451.9076 -2794.7386 -2787.3783 PRESSURE: 3215 -3346.24 -55.3856 -72.3437 -55.3856 -3390.27 -45.0966 -72.3437 -45.0966 -1632.86 GPRESSURE: 3215 -3341.37 -53.4905 -72.2505 -54.7272 -3382.13 -45.5889 -73.0156 -46.2478 -1630.06 ENERGY: 3215 2619.6258 3636.3927 5649.7970 6.7917 -92312.3150 3109.3445 0.0000 0.0000 0.0000 -77290.3633 0.0000 -77290.3633 -77290.3633 0.0000 -2789.7885 -2784.5212 369451.9076 -2789.7885 -2784.5212 PRESSURE: 3216 -3336.45 -56.3252 -74.3607 -56.3252 -3377.89 -45.6454 -74.3607 -45.6454 -1627.89 GPRESSURE: 3216 -3335.59 -53.595 -73.9996 -55.5716 -3375.97 -46.7393 -76.7153 -46.2758 -1625.31 ENERGY: 3216 2622.2284 3636.4626 5649.8196 6.8194 -92315.6793 3110.6816 0.0000 0.0000 0.0000 -77289.6677 0.0000 -77289.6677 -77289.6677 0.0000 -2780.7407 -2778.9565 369451.9076 -2780.7407 -2778.9565 LINE MINIMIZER BRACKET: DX 0.000427499 0.000854999 DU -0.578383 0.695616 DUDX -2166.81 -684.923 2282.17 PRESSURE: 3217 -3343.91 -55.5959 -72.8021 -55.5959 -3387.37 -45.2233 -72.8021 -45.2233 -1631.65 GPRESSURE: 3217 -3340.05 -53.5121 -72.6451 -54.9187 -3380.75 -45.8507 -73.8574 -46.2531 -1628.98 ENERGY: 3217 2620.0583 3636.3570 5649.8011 6.7975 -92313.1029 3109.6420 0.0000 0.0000 0.0000 -77290.4471 0.0000 -77290.4471 -77290.4471 0.0000 -2787.6467 -2783.2598 369451.9076 -2787.6467 -2783.2598 LINE MINIMIZER BRACKET: DX 0.000195397 0.000659602 DU -0.0837676 0.779383 DUDX -684.923 -7.1938 2282.17 PRESSURE: 3218 -3343.15 -55.6763 -72.96 -55.6763 -3386.4 -45.2724 -72.96 -45.2724 -1631.24 GPRESSURE: 3218 -3339.61 -53.5284 -72.7814 -54.9938 -3380.28 -45.9461 -74.1451 -46.2618 -1628.6 ENERGY: 3218 2620.2260 3636.3518 5649.8026 6.7995 -92313.3633 3109.7435 0.0000 0.0000 0.0000 -77290.4399 0.0000 -77290.4399 -77290.4399 0.0000 -2786.9305 -2782.8297 369451.9076 -2786.9305 -2782.8297 LINE MINIMIZER BRACKET: DX 0.000195397 6.59602e-05 DU -0.0837676 0.00717433 DUDX -684.923 -7.1938 221.567 PRESSURE: 3219 -3343.83 -55.6033 -72.8151 -55.6033 -3387.28 -45.2292 -72.8151 -45.2292 -1631.61 GPRESSURE: 3219 -3340 -53.5131 -72.6559 -54.9253 -3380.7 -45.8614 -73.8834 -46.2548 -1628.94 ENERGY: 3219 2620.0745 3636.3563 5649.8013 6.7977 -92313.1266 3109.6521 0.0000 0.0000 0.0000 -77290.4447 0.0000 -77290.4447 -77290.4447 0.0000 -2787.5723 -2783.2142 369451.9076 -2787.5723 -2783.2142 LINE MINIMIZER BRACKET: DX 0.000195397 6.59602e-06 DU -0.0837676 0.00235806 DUDX -684.923 -7.1938 15.6923 PRESSURE: 3220 -3343.9 -55.5966 -72.8037 -55.5966 -3387.36 -45.2237 -72.8037 -45.2237 -1631.65 GPRESSURE: 3220 -3340.05 -53.5122 -72.6465 -54.9194 -3380.74 -45.8515 -73.8603 -46.2531 -1628.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220 2620.0599 3636.3569 5649.8011 6.7975 -92313.1055 3109.6430 0.0000 0.0000 0.0000 -77290.4471 0.0000 -77290.4471 -77290.4471 0.0000 -2787.6395 -2783.2555 369451.9076 -2787.6395 -2783.2555 LINE MINIMIZER BRACKET: DX 6.59602e-07 5.93642e-06 DU -3.99605e-05 0.00239802 DUDX -7.1938 -4.90586 15.6923 PRESSURE: 3221 -3343.9 -55.5978 -72.8051 -55.5978 -3387.36 -45.224 -72.8051 -45.224 -1631.65 GPRESSURE: 3221 -3340.04 -53.5128 -72.6477 -54.9204 -3380.74 -45.8523 -73.8628 -46.253 -1628.98 ENERGY: 3221 2620.0614 3636.3569 5649.8011 6.7975 -92313.1082 3109.6439 0.0000 0.0000 0.0000 -77290.4475 0.0000 -77290.4475 -77290.4475 0.0000 -2787.6334 -2783.2519 369451.9076 -2787.6334 -2783.2519 LINE MINIMIZER BRACKET: DX 5.93642e-07 5.34277e-06 DU -0.000339567 0.00273759 DUDX -4.90586 -2.84643 15.6923 LINE MINIMIZER REDUCING GRADIENT FROM 3184.34 TO 3.18434 PRESSURE: 3222 -3336.94 -55.5149 -72.258 -55.5149 -3379.47 -46.0284 -72.258 -46.0284 -1622.38 GPRESSURE: 3222 -3339.08 -53.3023 -71.9027 -54.5455 -3379.38 -46.8591 -73.5945 -47.1007 -1623.17 ENERGY: 3222 2618.6289 3635.6789 5649.8067 6.7940 -92312.4875 3110.0160 0.0000 0.0000 0.0000 -77291.5630 0.0000 -77291.5630 -77291.5630 0.0000 -2779.5940 -2780.5410 369451.9076 -2779.5940 -2780.5410 PRESSURE: 3223 -3330.22 -55.4469 -71.7077 -55.4469 -3371.81 -46.7885 -71.7077 -46.7885 -1613.39 GPRESSURE: 3223 -3338.16 -53.1064 -71.1616 -54.1803 -3378.04 -47.8216 -73.3269 -47.9099 -1617.46 ENERGY: 3223 2617.5585 3635.1297 5649.8150 6.7910 -92311.8926 3110.4058 0.0000 0.0000 0.0000 -77292.1926 0.0000 -77292.1926 -77292.1926 0.0000 -2771.8072 -2777.8845 369451.9076 -2771.8072 -2777.8845 PRESSURE: 3224 -3317.5 -55.3513 -70.5748 -55.3513 -3357.21 -48.3005 -70.5748 -48.3005 -1596.11 GPRESSURE: 3224 -3336.45 -52.7569 -69.6614 -53.4804 -3375.44 -49.7397 -72.7875 -49.5306 -1606.16 ENERGY: 3224 2616.5041 3634.4175 5649.8398 6.7869 -92310.7317 3111.2394 0.0000 0.0000 0.0000 -77291.9439 0.0000 -77291.9439 -77291.9439 0.0000 -2756.9401 -2772.6846 369451.9076 -2756.9401 -2772.6846 LINE MINIMIZER BRACKET: DX 0.000439966 0.000879932 DU -0.629553 0.248655 DUDX -2023.2 -861.283 1465.4 PRESSURE: 3225 -3325.32 -55.429 -71.2897 -55.429 -3366.19 -47.3586 -71.2897 -47.3586 -1606.79 GPRESSURE: 3225 -3337.5 -52.9932 -70.602 -53.9346 -3377.04 -48.5484 -73.1296 -48.5183 -1613.2 ENERGY: 3225 2616.9915 3634.8011 5649.8231 6.7892 -92311.4553 3110.7111 0.0000 0.0000 0.0000 -77292.3394 0.0000 -77292.3394 -77292.3394 0.0000 -2766.1040 -2775.9133 369451.9076 -2766.1040 -2775.9133 LINE MINIMIZER BRACKET: DX 0.000331276 0.000548657 DU -0.146762 0.395417 DUDX -861.283 14.2059 1465.4 PRESSURE: 3226 -3325.8 -55.4264 -71.3283 -55.4264 -3366.75 -47.2993 -71.3283 -47.2993 -1607.46 GPRESSURE: 3226 -3337.56 -53.0006 -70.654 -53.955 -3377.14 -48.4731 -73.146 -48.4549 -1613.63 ENERGY: 3226 2617.0389 3634.8307 5649.8222 6.7894 -92311.5004 3110.6801 0.0000 0.0000 0.0000 -77292.3391 0.0000 -77292.3391 -77292.3391 0.0000 -2766.6701 -2776.1114 369451.9076 -2766.6701 -2776.1114 LINE MINIMIZER BRACKET: DX 3.31276e-05 0.000548657 DU -0.000235126 0.395417 DUDX -73.3535 14.2059 1465.4 PRESSURE: 3227 -3325.49 -55.4315 -71.3047 -55.4315 -3366.38 -47.341 -71.3047 -47.341 -1607.02 GPRESSURE: 3227 -3337.53 -52.9989 -70.6216 -53.9446 -3377.08 -48.5254 -73.1372 -48.4995 -1613.34 ENERGY: 3227 2617.0071 3634.8109 5649.8228 6.7893 -92311.4761 3110.7008 0.0000 0.0000 0.0000 -77292.3453 0.0000 -77292.3453 -77292.3453 0.0000 -2766.2986 -2775.9850 369451.9076 -2766.2986 -2775.9850 LINE MINIMIZER BRACKET: DX 2.20823e-05 1.10453e-05 DU -0.00616823 0.00593311 DUDX -73.3535 -14.9857 14.2059 PRESSURE: 3228 -3325.47 -55.4343 -71.3041 -55.4343 -3366.37 -47.3405 -71.3041 -47.3405 -1607 GPRESSURE: 3228 -3337.52 -53.0013 -70.6204 -53.9465 -3377.08 -48.5255 -73.1374 -48.4993 -1613.33 ENERGY: 3228 2617.0055 3634.8099 5649.8228 6.7893 -92311.4735 3110.7018 0.0000 0.0000 0.0000 -77292.3442 0.0000 -77292.3442 -77292.3442 0.0000 -2766.2786 -2775.9774 369451.9076 -2766.2786 -2775.9774 LINE MINIMIZER BRACKET: DX 2.20823e-05 1.10453e-06 DU -0.00616823 0.00108048 DUDX -73.3535 -14.9857 -12.0691 PRESSURE: 3229 -3325.49 -55.4315 -71.3047 -55.4315 -3366.38 -47.341 -71.3047 -47.341 -1607.02 GPRESSURE: 3229 -3337.53 -52.9989 -70.6216 -53.9446 -3377.08 -48.5254 -73.1372 -48.4995 -1613.34 ENERGY: 3229 2617.0071 3634.8109 5649.8228 6.7893 -92311.4761 3110.7008 0.0000 0.0000 0.0000 -77292.3453 0.0000 -77292.3453 -77292.3453 0.0000 -2766.2986 -2775.9850 369451.9076 -2766.2986 -2775.9850 LINE MINIMIZER REDUCING GRADIENT FROM 3661.23 TO 3.66123 PRESSURE: 3230 -3320.72 -55.7567 -72.5528 -55.7567 -3363.7 -46.1025 -72.5528 -46.1025 -1606.09 GPRESSURE: 3230 -3334.83 -53.3129 -71.6131 -53.6363 -3376.41 -47.4486 -74.4045 -47.1838 -1613.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230 2616.3536 3634.3631 5649.8131 6.7763 -92312.0380 3111.1863 0.0000 0.0000 0.0000 -77293.5457 0.0000 -77293.5457 -77293.5457 0.0000 -2763.4994 -2775.0030 369451.9076 -2763.4994 -2775.0030 PRESSURE: 3231 -3316.13 -56.0785 -73.7751 -56.0785 -3361.25 -44.8662 -73.7751 -44.8662 -1605.4 GPRESSURE: 3231 -3332.08 -53.6212 -72.5864 -53.3153 -3375.75 -46.3789 -75.6493 -45.8759 -1614.25 ENERGY: 3231 2616.0460 3634.0434 5649.8066 6.7642 -92312.5799 3111.6933 0.0000 0.0000 0.0000 -77294.2264 0.0000 -77294.2264 -77294.2264 0.0000 -2760.9245 -2774.0250 369451.9076 -2760.9245 -2774.0250 PRESSURE: 3232 -3307.9 -56.7609 -76.2363 -56.7609 -3357.25 -42.4048 -76.2363 -42.4048 -1604.65 GPRESSURE: 3232 -3326.86 -54.2591 -74.5808 -52.695 -3374.64 -44.2718 -78.186 -43.2919 -1615.2 ENERGY: 3232 2616.4698 3633.7878 5649.8033 6.7429 -92313.7499 3112.7727 0.0000 0.0000 0.0000 -77294.1734 0.0000 -77294.1734 -77294.1734 0.0000 -2756.6011 -2772.2324 369451.9076 -2756.6011 -2772.2324 LINE MINIMIZER BRACKET: DX 0.000400908 0.000801816 DU -0.680689 0.0530359 DUDX -2416.34 -1169.7 1328.33 PRESSURE: 3233 -3312.12 -56.3898 -74.9411 -56.3898 -3359.24 -43.695 -74.9411 -43.695 -1604.94 GPRESSURE: 3233 -3329.61 -53.9151 -73.5275 -53.0153 -3375.22 -45.3723 -76.849 -44.641 -1614.69 ENERGY: 3233 2616.0737 3633.8587 5649.8034 6.7537 -92313.1439 3112.1932 0.0000 0.0000 0.0000 -77294.4613 0.0000 -77294.4613 -77294.4613 0.0000 -2758.7670 -2773.1748 369451.9076 -2758.7670 -2773.1748 LINE MINIMIZER BRACKET: DX 0.000379451 0.000422366 DU -0.234843 0.287879 DUDX -1169.7 11.555 1328.33 PRESSURE: 3234 -3312.5 -56.3542 -74.8232 -56.3542 -3359.44 -43.8041 -74.8232 -43.8041 -1604.97 GPRESSURE: 3234 -3329.85 -53.8819 -73.4316 -53.0416 -3375.27 -45.4648 -76.7277 -44.7555 -1614.64 ENERGY: 3234 2616.0570 3633.8720 5649.8036 6.7547 -92313.0837 3112.1423 0.0000 0.0000 0.0000 -77294.4541 0.0000 -77294.4541 -77294.4541 0.0000 -2758.9688 -2773.2548 369451.9076 -2758.9688 -2773.2548 LINE MINIMIZER BRACKET: DX 3.79451e-05 0.000422366 DU -0.00714833 0.287879 DUDX -106.664 11.555 1328.33 PRESSURE: 3235 -3312.16 -56.3895 -74.9304 -56.3895 -3359.25 -43.7044 -74.9304 -43.7044 -1604.94 GPRESSURE: 3235 -3329.64 -53.9151 -73.5188 -53.0212 -3375.22 -45.3799 -76.8379 -44.651 -1614.69 ENERGY: 3235 2616.0719 3633.8599 5649.8034 6.7538 -92313.1366 3112.1881 0.0000 0.0000 0.0000 -77294.4595 0.0000 -77294.4595 -77294.4595 0.0000 -2758.7857 -2773.1815 369451.9076 -2758.7857 -2773.1815 LINE MINIMIZER BRACKET: DX 3.79451e-06 0.000422366 DU -0.0017915 0.287879 DUDX -0.271316 11.555 1328.33 LINE MINIMIZER REDUCING GRADIENT FROM 3918.3 TO 3.9183 PRESSURE: 3236 -3320.06 -56.8425 -72.888 -56.8425 -3364.59 -44.8594 -72.888 -44.8594 -1607.79 GPRESSURE: 3236 -3332.13 -54.48 -71.772 -53.2149 -3376.06 -46.3755 -75.226 -45.5168 -1614.21 ENERGY: 3236 2617.0560 3634.2245 5649.7789 6.7412 -92316.2981 3112.8368 0.0000 0.0000 0.0000 -77295.6606 0.0000 -77295.6606 -77295.6606 0.0000 -2764.1495 -2774.1324 369451.9076 -2764.1495 -2774.1324 PRESSURE: 3237 -3328.32 -57.2749 -70.811 -57.2749 -3370.13 -45.9587 -70.811 -45.9587 -1610.9 GPRESSURE: 3237 -3334.72 -55.0239 -69.9995 -53.3862 -3376.86 -47.3201 -73.5862 -46.3372 -1613.76 ENERGY: 3237 2618.4782 3634.7181 5649.7572 6.7301 -92319.4571 3113.5134 0.0000 0.0000 0.0000 -77296.2601 0.0000 -77296.2601 -77296.2601 0.0000 -2769.7801 -2775.1131 369451.9076 -2769.7801 -2775.1131 PRESSURE: 3238 -3345.63 -58.1418 -66.7008 -58.1418 -3382.16 -48.1488 -66.7008 -48.1488 -1617.84 GPRESSURE: 3238 -3339.98 -56.1161 -66.5184 -53.725 -3378.67 -49.2223 -70.378 -47.9884 -1612.92 ENERGY: 3238 2622.6381 3636.0921 5649.7227 6.7119 -92325.7993 3114.9503 0.0000 0.0000 0.0000 -77295.6843 0.0000 -77295.6843 -77295.6843 0.0000 -2781.8751 -2777.1899 369451.9076 -2781.8751 -2777.1899 LINE MINIMIZER BRACKET: DX 0.000381995 0.000763991 DU -0.599493 0.575795 DUDX -2350.89 -782.498 2358.12 PRESSURE: 3239 -3332.61 -57.4743 -69.7783 -57.4743 -3373.13 -46.5241 -69.7783 -46.5241 -1612.58 GPRESSURE: 3239 -3336.04 -55.2824 -69.1243 -53.4502 -3377.36 -47.8086 -72.7806 -46.7618 -1613.55 ENERGY: 3239 2619.3712 3635.0191 5649.7473 6.7249 -92321.0873 3113.8687 0.0000 0.0000 0.0000 -77296.3561 0.0000 -77296.3561 -77296.3561 0.0000 -2772.7738 -2775.6465 369451.9076 -2772.7738 -2775.6465 LINE MINIMIZER BRACKET: DX 0.000194582 0.000569409 DU -0.0959824 0.671778 DUDX -782.498 16.8097 2358.12 PRESSURE: 3240 -3332.16 -57.4534 -69.8808 -57.4534 -3372.8 -46.4621 -69.8808 -46.4621 -1612.4 GPRESSURE: 3240 -3335.89 -55.2553 -69.2105 -53.443 -3377.28 -47.7543 -72.8611 -46.7138 -1613.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240 2619.2768 3634.9875 5649.7483 6.7254 -92320.9091 3113.8328 0.0000 0.0000 0.0000 -77296.3383 0.0000 -77296.3383 -77296.3383 0.0000 -2772.4555 -2775.5764 369451.9076 -2772.4555 -2775.5764 LINE MINIMIZER BRACKET: DX 1.94582e-05 0.000569409 DU -0.017784 0.671778 DUDX -63.1561 16.8097 2358.12 PRESSURE: 3241 -3332.57 -57.4739 -69.7868 -57.4739 -3373.1 -46.5181 -69.7868 -46.5181 -1612.56 GPRESSURE: 3241 -3336.03 -55.2815 -69.1311 -53.4514 -3377.35 -47.8034 -72.7871 -46.7569 -1613.55 ENERGY: 3241 2619.3617 3635.0159 5649.7474 6.7250 -92321.0710 3113.8651 0.0000 0.0000 0.0000 -77296.3559 0.0000 -77296.3559 -77296.3559 0.0000 -2772.7436 -2775.6410 369451.9076 -2772.7436 -2775.6410 LINE MINIMIZER BRACKET: DX 1.94582e-06 0.000569409 DU -0.000199281 0.671778 DUDX 8.81847 16.8097 2358.12 PRESSURE: 3242 -3332.61 -57.4743 -69.7783 -57.4743 -3373.13 -46.5241 -69.7783 -46.5241 -1612.58 GPRESSURE: 3242 -3336.04 -55.2824 -69.1243 -53.4502 -3377.36 -47.8086 -72.7806 -46.7618 -1613.55 ENERGY: 3242 2619.3712 3635.0191 5649.7473 6.7249 -92321.0873 3113.8687 0.0000 0.0000 0.0000 -77296.3561 0.0000 -77296.3561 -77296.3561 0.0000 -2772.7738 -2775.6465 369451.9076 -2772.7738 -2775.6465 LINE MINIMIZER REDUCING GRADIENT FROM 3472.79 TO 3.47279 PRESSURE: 3243 -3338.99 -57.0165 -69.6215 -57.0165 -3377.91 -47.2653 -69.6215 -47.2653 -1616.95 GPRESSURE: 3243 -3336.85 -55.3266 -69.1642 -53.5685 -3378.03 -48.1151 -72.5613 -47.2614 -1614.56 ENERGY: 3243 2619.9278 3635.4559 5649.7116 6.7221 -92323.7064 3114.3625 0.0000 0.0000 0.0000 -77297.5266 0.0000 -77297.5266 -77297.5266 0.0000 -2777.9509 -2776.4823 369451.9076 -2777.9509 -2776.4823 PRESSURE: 3244 -3345.63 -56.5527 -69.4953 -56.5527 -3383.03 -48.0069 -69.4953 -48.0069 -1621.51 GPRESSURE: 3244 -3337.72 -55.3643 -69.2452 -53.6793 -3378.81 -48.4277 -72.3806 -47.7689 -1615.56 ENERGY: 3244 2620.7643 3635.9956 5649.6785 6.7205 -92326.3613 3114.8809 0.0000 0.0000 0.0000 -77298.3215 0.0000 -77298.3215 -77298.3215 0.0000 -2783.3906 -2777.3642 369451.9076 -2783.3906 -2777.3642 PRESSURE: 3245 -3359.56 -55.6068 -69.1427 -55.6068 -3393.78 -49.5476 -69.1427 -49.5476 -1631.33 GPRESSURE: 3245 -3339.43 -55.4205 -69.3333 -53.8641 -3380.23 -49.1305 -71.9515 -48.8635 -1617.64 ENERGY: 3245 2623.2768 3637.3834 5649.6204 6.7214 -92331.6187 3115.9920 0.0000 0.0000 0.0000 -77298.6246 0.0000 -77298.6246 -77298.6246 0.0000 -2794.8913 -2779.1003 369451.9076 -2794.8913 -2779.1003 PRESSURE: 3246 -3390.21 -53.7471 -68.37 -53.7471 -3418.14 -52.4015 -68.37 -52.4015 -1653.43 GPRESSURE: 3246 -3343.01 -55.5517 -69.5573 -54.2343 -3383.2 -50.3896 -71.1317 -50.9091 -1621.79 ENERGY: 3246 2631.6629 3641.3929 5649.5361 6.7390 -92342.1268 3118.5125 0.0000 0.0000 0.0000 -77294.2834 0.0000 -77294.2834 -77294.2834 0.0000 -2820.5920 -2782.6682 369451.9076 -2820.5920 -2782.6682 LINE MINIMIZER BRACKET: DX 0.000796492 0.00159298 DU -0.303133 4.34116 DUDX -1411.79 650.338 4785.46 PRESSURE: 3247 -3355.07 -55.9332 -69.2546 -55.9332 -3390.26 -49.0409 -69.2546 -49.0409 -1628.14 GPRESSURE: 3247 -3338.89 -55.4314 -69.3008 -53.8346 -3379.75 -48.8832 -72.084 -48.4938 -1616.98 ENERGY: 3247 2622.3635 3636.9013 5649.6376 6.7205 -92329.9520 3115.6309 0.0000 0.0000 0.0000 -77298.6982 0.0000 -77298.6982 -77298.6982 0.0000 -2791.1577 -2778.5411 369451.9076 -2791.1577 -2778.5411 LINE MINIMIZER BRACKET: DX 0.000545266 0.000251226 DU -0.376758 0.0736249 DUDX -1411.79 -0.345661 650.338 LINE MINIMIZER REDUCING GRADIENT FROM 3014.48 TO 3.01448 PRESSURE: 3248 -3348.79 -57.2163 -71.0386 -57.2163 -3386.44 -48.6515 -71.0386 -48.6515 -1622.73 GPRESSURE: 3248 -3341.87 -58.2192 -68.9076 -56.3291 -3382.59 -48.4417 -71.4732 -48.8679 -1618.92 ENERGY: 3248 2618.7638 3636.4796 5649.5814 6.7260 -92328.2825 3116.2723 0.0000 0.0000 0.0000 -77300.4594 0.0000 -77300.4594 -77300.4594 0.0000 -2785.9874 -2781.1291 369451.9076 -2785.9874 -2781.1291 PRESSURE: 3249 -3343.42 -58.5682 -72.805 -58.5682 -3383.35 -48.1857 -72.805 -48.1857 -1617.99 GPRESSURE: 3249 -3345 -61.0514 -68.5277 -58.8562 -3385.4 -47.9371 -70.8783 -49.184 -1620.84 ENERGY: 3249 2616.2106 3636.4297 5649.5335 6.7338 -92326.6126 3116.9950 0.0000 0.0000 0.0000 -77300.7101 0.0000 -77300.7101 -77300.7101 0.0000 -2781.5852 -2783.7467 369451.9076 -2781.5852 -2783.7467 PRESSURE: 3250 -3334.78 -61.3089 -76.3444 -61.3089 -3379.52 -47.2485 -76.3444 -47.2485 -1610.85 GPRESSURE: 3250 -3351.02 -66.6895 -67.8762 -63.8604 -3391.14 -46.9806 -69.8051 -49.8563 -1624.91 TIMING: 3250 CPU: 451.876, 0.142318/step Wall: 451.876, 0.142318/step, 0.0296497 hours remaining, 2584.015625 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: 3250 2614.2514 3637.4463 5649.4624 6.7566 -92323.2373 3118.6855 0.0000 0.0000 0.0000 -77296.6351 0.0000 -77296.6351 -77296.6351 0.0000 -2775.0502 -2789.0204 369451.9076 -2775.0502 -2789.0204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250 LINE MINIMIZER BRACKET: DX 0.000835326 0.00167065 DU -0.250676 4.07494 DUDX -1216.83 583.716 4198.19 WRITING COORDINATES TO DCD FILE AT STEP 3250 WRITING COORDINATES TO RESTART FILE AT STEP 3250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3251 -3345.06 -58.1339 -72.2372 -58.1339 -3384.24 -48.3566 -72.2372 -48.3566 -1619.46 GPRESSURE: 3251 -3343.91 -60.1295 -68.6661 -58.0381 -3384.42 -48.118 -71.0869 -49.0953 -1620.2 ENERGY: 3251 2616.9379 3636.4051 5649.5484 6.7309 -92327.1300 3116.7473 0.0000 0.0000 0.0000 -77300.7604 0.0000 -77300.7604 -77300.7604 0.0000 -2782.9184 -2782.8435 369451.9076 -2782.9184 -2782.8435 LINE MINIMIZER BRACKET: DX 0.000559478 0.000275847 DU -0.301057 0.050381 DUDX -1216.83 -11.317 583.716 PRESSURE: 3252 -3344.88 -58.18 -72.2974 -58.18 -3384.14 -48.337 -72.2974 -48.337 -1619.31 GPRESSURE: 3252 -3344.01 -60.2243 -68.6552 -58.1233 -3384.51 -48.0973 -71.0697 -49.101 -1620.26 ENERGY: 3252 2616.8600 3636.4057 5649.5468 6.7312 -92327.0722 3116.7717 0.0000 0.0000 0.0000 -77300.7567 0.0000 -77300.7567 -77300.7567 0.0000 -2782.7748 -2782.9271 369451.9076 -2782.7748 -2782.9271 LINE MINIMIZER BRACKET: DX 0.000559478 2.75847e-05 DU -0.301057 0.00375806 DUDX -1216.83 -11.317 48.1457 PRESSURE: 3253 -3345.04 -58.1381 -72.2448 -58.1381 -3384.23 -48.3546 -72.2448 -48.3546 -1619.45 GPRESSURE: 3253 -3343.92 -60.1387 -68.6667 -58.0462 -3384.43 -48.1158 -71.0867 -49.096 -1620.2 ENERGY: 3253 2616.9301 3636.4051 5649.5482 6.7310 -92327.1260 3116.7498 0.0000 0.0000 0.0000 -77300.7619 0.0000 -77300.7619 -77300.7619 0.0000 -2782.9058 -2782.8537 369451.9076 -2782.9058 -2782.8537 LINE MINIMIZER BRACKET: DX 2.75847e-06 2.48262e-05 DU -0.00144254 0.00520061 DUDX -11.317 -5.37343 48.1457 PRESSURE: 3254 -3345.02 -58.1421 -72.2501 -58.1421 -3384.22 -48.3533 -72.2501 -48.3533 -1619.43 GPRESSURE: 3254 -3343.93 -60.1471 -68.6657 -58.0537 -3384.44 -48.1145 -71.0851 -49.097 -1620.21 ENERGY: 3254 2616.9230 3636.4052 5649.5481 6.7310 -92327.1211 3116.7519 0.0000 0.0000 0.0000 -77300.7619 0.0000 -77300.7619 -77300.7619 0.0000 -2782.8931 -2782.8615 369451.9076 -2782.8931 -2782.8615 LINE MINIMIZER BRACKET: DX 2.75847e-06 2.48262e-06 DU -0.00144254 2.35109e-05 DUDX -11.317 -5.37343 -0.0207434 PRESSURE: 3255 -3345.04 -58.1381 -72.2448 -58.1381 -3384.23 -48.3546 -72.2448 -48.3546 -1619.45 GPRESSURE: 3255 -3343.92 -60.1387 -68.6667 -58.0462 -3384.43 -48.1158 -71.0867 -49.096 -1620.2 ENERGY: 3255 2616.9301 3636.4051 5649.5482 6.7310 -92327.1260 3116.7498 0.0000 0.0000 0.0000 -77300.7619 0.0000 -77300.7619 -77300.7619 0.0000 -2782.9058 -2782.8537 369451.9076 -2782.9058 -2782.8537 LINE MINIMIZER REDUCING GRADIENT FROM 2796.21 TO 2.79621 PRESSURE: 3256 -3343.19 -55.1952 -72.009 -55.1952 -3382.81 -50.507 -72.009 -50.507 -1622.1 GPRESSURE: 3256 -3343.92 -57.146 -68.8595 -55.9744 -3384.35 -49.8098 -71.7431 -50.9115 -1624.64 ENERGY: 3256 2616.2341 3636.4669 5649.5312 6.7404 -92328.7633 3117.4786 0.0000 0.0000 0.0000 -77302.3121 0.0000 -77302.3121 -77302.3121 0.0000 -2782.7001 -2784.3022 369451.9076 -2782.7001 -2784.3022 PRESSURE: 3257 -3341.91 -52.2875 -71.7915 -52.2875 -3382.03 -52.7167 -71.7915 -52.7167 -1625.38 GPRESSURE: 3257 -3343.82 -54.1788 -69.0973 -53.9224 -3384.24 -51.5835 -72.4438 -52.8023 -1629.09 ENERGY: 3257 2616.8382 3636.9069 5649.5230 6.7539 -92330.2804 3118.2809 0.0000 0.0000 0.0000 -77301.9775 0.0000 -77301.9775 -77301.9775 0.0000 -2783.1061 -2785.7147 369451.9076 -2783.1061 -2785.7147 LINE MINIMIZER BRACKET: DX 0.000844573 0.000844573 DU -1.5502 0.334536 DUDX -2796.21 -718.154 1360.66 PRESSURE: 3258 -3342.71 -54.2664 -71.9607 -54.2664 -3382.45 -51.2149 -71.9607 -51.2149 -1623.11 GPRESSURE: 3258 -3343.9 -56.1995 -68.9548 -55.3238 -3384.28 -50.3759 -71.9863 -51.5153 -1626.09 ENERGY: 3258 2616.2868 3636.5674 5649.5276 6.7443 -92329.2604 3117.7291 0.0000 0.0000 0.0000 -77302.4052 0.0000 -77302.4052 -77302.4052 0.0000 -2782.7590 -2784.7567 369451.9076 -2782.7590 -2784.7567 LINE MINIMIZER BRACKET: DX 0.00027217 0.000572403 DU -0.0931026 0.427638 DUDX -718.154 -48.3225 1360.66 PRESSURE: 3259 -3342.62 -54.0796 -71.9388 -54.0796 -3382.39 -51.3748 -71.9388 -51.3748 -1623.32 GPRESSURE: 3259 -3343.89 -56.0081 -68.9641 -55.1947 -3384.26 -50.5056 -72.028 -51.6526 -1626.39 ENERGY: 3259 2616.3151 3636.5935 5649.5270 6.7452 -92329.3599 3117.7827 0.0000 0.0000 0.0000 -77302.3964 0.0000 -77302.3964 -77302.3964 0.0000 -2782.7758 -2784.8479 369451.9076 -2782.7758 -2784.8479 LDB: ============= START OF LOAD BALANCING ============== 483.565 LDB: ============== END OF LOAD BALANCING =============== 483.565 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 483.566 LINE MINIMIZER BRACKET: DX 0.00027217 5.72403e-05 DU -0.0931026 0.00878007 DUDX -718.154 -48.3225 92.544 PRESSURE: 3260 -3342.69 -54.2444 -71.9563 -54.2444 -3382.44 -51.2355 -71.9563 -51.2355 -1623.13 GPRESSURE: 3260 -3343.89 -56.1768 -68.954 -55.3087 -3384.27 -50.393 -71.9894 -51.5334 -1626.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260 2616.2899 3636.5704 5649.5275 6.7444 -92329.2675 3117.7355 0.0000 0.0000 0.0000 -77302.3998 0.0000 -77302.3998 -77302.3998 0.0000 -2782.7558 -2784.7624 369451.9076 -2782.7558 -2784.7624 LINE MINIMIZER BRACKET: DX 0.00027217 6.85629e-06 DU -0.0931026 0.00541366 DUDX -718.154 -48.3225 -31.4347 PRESSURE: 3261 -3342.71 -54.2664 -71.9607 -54.2664 -3382.45 -51.2149 -71.9607 -51.2149 -1623.11 GPRESSURE: 3261 -3343.9 -56.1995 -68.9548 -55.3238 -3384.28 -50.3759 -71.9863 -51.5153 -1626.09 ENERGY: 3261 2616.2868 3636.5674 5649.5276 6.7443 -92329.2604 3117.7291 0.0000 0.0000 0.0000 -77302.4052 0.0000 -77302.4052 -77302.4052 0.0000 -2782.7590 -2784.7567 369451.9076 -2782.7590 -2784.7567 LINE MINIMIZER REDUCING GRADIENT FROM 3446.76 TO 3.44676 PRESSURE: 3262 -3345.04 -56.3169 -70.2698 -56.3169 -3384.93 -50.7331 -70.2698 -50.7331 -1624.16 GPRESSURE: 3262 -3342.49 -57.806 -67.9018 -57.7048 -3383.64 -49.4659 -70.749 -50.6684 -1624.26 ENERGY: 3262 2617.2941 3636.8944 5649.5323 6.7486 -92331.8959 3118.0056 0.0000 0.0000 0.0000 -77303.4209 0.0000 -77303.4209 -77303.4209 0.0000 -2784.7098 -2783.4640 369451.9076 -2784.7098 -2783.4640 PRESSURE: 3263 -3347.6 -58.3373 -68.5867 -58.3373 -3387.65 -50.2337 -68.5867 -50.2337 -1625.42 GPRESSURE: 3263 -3341.11 -59.3834 -66.869 -60.053 -3383.05 -48.5413 -69.5258 -49.8086 -1622.46 ENERGY: 3263 2618.6485 3637.3305 5649.5400 6.7548 -92334.5441 3118.3038 0.0000 0.0000 0.0000 -77303.9663 0.0000 -77303.9663 -77303.9663 0.0000 -2786.8897 -2782.2071 369451.9076 -2786.8897 -2782.2071 PRESSURE: 3264 -3353.5 -62.425 -65.195 -62.425 -3393.63 -49.2267 -65.195 -49.2267 -1628.46 GPRESSURE: 3264 -3338.53 -62.5685 -64.8108 -64.7844 -3381.81 -46.6926 -67.0838 -48.0925 -1618.81 ENERGY: 3264 2622.3990 3638.5303 5649.5645 6.7726 -92339.8075 3118.9664 0.0000 0.0000 0.0000 -77303.5747 0.0000 -77303.5747 -77303.5747 0.0000 -2791.8615 -2779.7145 369451.9076 -2791.8615 -2779.7145 LINE MINIMIZER BRACKET: DX 0.000375341 0.000750682 DU -0.545473 0.391678 DUDX -2170.18 -892.824 1664.71 PRESSURE: 3265 -3349.36 -59.6203 -67.5188 -59.6203 -3389.44 -49.9277 -67.5188 -49.9277 -1626.27 GPRESSURE: 3265 -3340.28 -60.3827 -66.2188 -61.5414 -3382.65 -47.9694 -68.753 -49.2777 -1621.28 ENERGY: 3265 2619.6821 3637.6620 5649.5465 6.7597 -92336.1950 3118.5034 0.0000 0.0000 0.0000 -77304.0415 0.0000 -77304.0415 -77304.0415 0.0000 -2788.3551 -2781.4023 369451.9076 -2788.3551 -2781.4023 LINE MINIMIZER BRACKET: DX 0.000236898 0.000513784 DU -0.0751201 0.466799 DUDX -892.824 -86.0822 1664.71 PRESSURE: 3266 -3349.73 -59.9058 -67.2906 -59.9058 -3389.82 -49.8515 -67.2906 -49.8515 -1626.45 GPRESSURE: 3266 -3340.08 -60.6069 -66.0811 -61.8716 -3382.55 -47.8355 -68.5892 -49.1527 -1621.01 ENERGY: 3266 2619.9245 3637.7396 5649.5480 6.7608 -92336.5382 3118.5478 0.0000 0.0000 0.0000 -77304.0175 0.0000 -77304.0175 -77304.0175 0.0000 -2788.6687 -2781.2121 369451.9076 -2788.6687 -2781.2121 LINE MINIMIZER BRACKET: DX 0.000236898 5.13784e-05 DU -0.0751201 0.0239958 DUDX -892.824 -86.0822 88.8997 PRESSURE: 3267 -3349.39 -59.6504 -67.4928 -59.6504 -3389.48 -49.9209 -67.4928 -49.9209 -1626.29 GPRESSURE: 3267 -3340.26 -60.4064 -66.2016 -61.576 -3382.64 -47.9566 -68.7333 -49.266 -1621.26 ENERGY: 3267 2619.7060 3637.6697 5649.5466 6.7598 -92336.2322 3118.5078 0.0000 0.0000 0.0000 -77304.0423 0.0000 -77304.0423 -77304.0423 0.0000 -2788.3892 -2781.3862 369451.9076 -2788.3892 -2781.3862 LINE MINIMIZER BRACKET: DX 5.13784e-06 4.62405e-05 DU -0.000849798 0.0248456 DUDX -86.0822 -68.6091 88.8997 PRESSURE: 3268 -3349.43 -59.6786 -67.4723 -59.6786 -3389.51 -49.9149 -67.4723 -49.9149 -1626.31 GPRESSURE: 3268 -3340.24 -60.4294 -66.1892 -61.6083 -3382.63 -47.9451 -68.7186 -49.2559 -1621.23 ENERGY: 3268 2619.7276 3637.6766 5649.5467 6.7599 -92336.2593 3118.5118 0.0000 0.0000 0.0000 -77304.0367 0.0000 -77304.0367 -77304.0367 0.0000 -2788.4134 -2781.3654 369451.9076 -2788.4134 -2781.3654 LINE MINIMIZER BRACKET: DX 5.13784e-06 4.62405e-06 DU -0.000849798 0.00559139 DUDX -86.0822 -68.6091 -52.8748 PRESSURE: 3269 -3349.39 -59.6504 -67.4928 -59.6504 -3389.48 -49.9209 -67.4928 -49.9209 -1626.29 GPRESSURE: 3269 -3340.26 -60.4064 -66.2016 -61.576 -3382.64 -47.9566 -68.7333 -49.266 -1621.26 ENERGY: 3269 2619.7060 3637.6697 5649.5466 6.7598 -92336.2322 3118.5078 0.0000 0.0000 0.0000 -77304.0423 0.0000 -77304.0423 -77304.0423 0.0000 -2788.3892 -2781.3862 369451.9076 -2788.3892 -2781.3862 LINE MINIMIZER REDUCING GRADIENT FROM 3023.77 TO 3.02377 PRESSURE: 3270 -3348.96 -58.7387 -68.1879 -58.7387 -3387.77 -49.9741 -68.1879 -49.9741 -1624.63 GPRESSURE: 3270 -3339.15 -58.8982 -66.5971 -60.2824 -3380.13 -48.0467 -68.581 -49.5474 -1618.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270 2619.8608 3637.5882 5649.5560 6.7607 -92337.4165 3118.6430 0.0000 0.0000 0.0000 -77305.0079 0.0000 -77305.0079 -77305.0079 0.0000 -2787.1205 -2779.3038 369451.9076 -2787.1205 -2779.3038 PRESSURE: 3271 -3348.76 -57.8351 -68.8766 -57.8351 -3386.32 -50.0373 -68.8766 -50.0373 -1623.16 GPRESSURE: 3271 -3338.1 -57.3986 -66.9953 -58.9893 -3377.69 -48.1493 -68.4288 -49.8429 -1616.03 ENERGY: 3271 2620.2626 3637.6079 5649.5680 6.7625 -92338.6377 3118.7976 0.0000 0.0000 0.0000 -77305.6392 0.0000 -77305.6392 -77305.6392 0.0000 -2786.0778 -2777.2714 369451.9076 -2786.0778 -2777.2714 PRESSURE: 3272 -3349.02 -56.0059 -70.2255 -56.0059 -3383.96 -50.1175 -70.2255 -50.1175 -1620.81 GPRESSURE: 3272 -3336.1 -54.3648 -67.7774 -56.3784 -3372.81 -48.3195 -68.1066 -50.3901 -1610.91 ENERGY: 3272 2621.8077 3637.9508 5649.5999 6.7687 -92341.1186 3119.1657 0.0000 0.0000 0.0000 -77305.8257 0.0000 -77305.8257 -77305.8257 0.0000 -2784.5947 -2773.2736 369451.9076 -2784.5947 -2773.2736 PRESSURE: 3273 -3351.95 -52.3317 -72.9791 -52.3317 -3381.37 -50.2379 -72.9791 -50.2379 -1618.35 GPRESSURE: 3273 -3332.31 -48.2564 -69.4695 -51.1008 -3362.99 -48.6551 -67.5899 -51.4675 -1600.93 ENERGY: 3273 2627.8705 3639.8506 5649.6956 6.7918 -92346.0963 3120.1449 0.0000 0.0000 0.0000 -77301.7430 0.0000 -77301.7430 -77301.7430 0.0000 -2783.8887 -2765.4118 369451.9076 -2783.8887 -2765.4118 LINE MINIMIZER BRACKET: DX 0.000792723 0.00158545 DU -0.186514 4.08278 DUDX -1162.81 702.215 4447.89 PRESSURE: 3274 -3348.83 -56.6893 -69.7068 -56.6893 -3384.77 -50.092 -69.7068 -50.092 -1621.61 GPRESSURE: 3274 -3336.84 -55.5007 -67.4683 -57.3558 -3374.65 -48.2597 -68.2123 -50.1887 -1612.83 ENERGY: 3274 2621.1132 3637.7750 5649.5867 6.7659 -92340.1960 3119.0185 0.0000 0.0000 0.0000 -77305.9366 0.0000 -77305.9366 -77305.9366 0.0000 -2785.0692 -2774.7737 369451.9076 -2785.0692 -2774.7737 LINE MINIMIZER BRACKET: DX 0.000495836 0.000296887 DU -0.297353 0.110839 DUDX -1162.81 3.22206 702.215 PRESSURE: 3275 -3348.82 -56.8046 -69.6226 -56.8046 -3384.93 -50.0862 -69.6226 -50.0862 -1621.76 GPRESSURE: 3275 -3336.98 -55.6909 -67.4201 -57.5203 -3374.97 -48.2485 -68.2325 -50.1537 -1613.16 ENERGY: 3275 2621.0107 3637.7511 5649.5847 6.7655 -92340.0532 3118.9951 0.0000 0.0000 0.0000 -77305.9461 0.0000 -77305.9461 -77305.9461 0.0000 -2785.1705 -2775.0361 369451.9076 -2785.1705 -2775.0361 LINE MINIMIZER BRACKET: DX 0.000446252 4.95836e-05 DU -0.306856 0.00950352 DUDX -1162.81 -113.415 3.22206 PRESSURE: 3276 -3348.82 -56.7865 -69.6374 -56.7865 -3384.89 -50.0879 -69.6374 -50.0879 -1621.74 GPRESSURE: 3276 -3336.95 -55.6594 -67.4277 -57.4928 -3374.9 -48.2511 -68.228 -50.1606 -1613.1 ENERGY: 3276 2621.0295 3637.7554 5649.5851 6.7656 -92340.0782 3118.9994 0.0000 0.0000 0.0000 -77305.9432 0.0000 -77305.9432 -77305.9432 0.0000 -2785.1499 -2774.9859 369451.9076 -2785.1499 -2774.9859 LINE MINIMIZER BRACKET: DX 0.000446252 9.21641e-06 DU -0.306856 0.00284694 DUDX -1162.81 -113.415 -91.7547 PRESSURE: 3277 -3348.82 -56.8046 -69.6226 -56.8046 -3384.93 -50.0862 -69.6226 -50.0862 -1621.76 GPRESSURE: 3277 -3336.98 -55.6909 -67.4201 -57.5203 -3374.97 -48.2485 -68.2325 -50.1537 -1613.16 ENERGY: 3277 2621.0107 3637.7511 5649.5847 6.7655 -92340.0532 3118.9951 0.0000 0.0000 0.0000 -77305.9461 0.0000 -77305.9461 -77305.9461 0.0000 -2785.1705 -2775.0361 369451.9076 -2785.1705 -2775.0361 LINE MINIMIZER REDUCING GRADIENT FROM 2797.12 TO 2.79712 PRESSURE: 3278 -3333.93 -60.9824 -69.54 -60.9824 -3373.07 -46.9041 -69.54 -46.9041 -1612.16 GPRESSURE: 3278 -3334.45 -58.4553 -66.9828 -60.69 -3373.66 -46.1226 -67.8138 -47.5417 -1612.14 ENERGY: 3278 2618.3527 3636.4156 5649.5837 6.7525 -92338.0488 3119.6794 0.0000 0.0000 0.0000 -77307.2649 0.0000 -77307.2649 -77307.2649 0.0000 -2773.0542 -2773.4173 369451.9076 -2773.0542 -2773.4173 PRESSURE: 3279 -3319.81 -65.1816 -69.4502 -65.1816 -3362.01 -43.6481 -69.4502 -43.6481 -1603.33 GPRESSURE: 3279 -3332.02 -61.2209 -66.5614 -63.8568 -3372.5 -43.9418 -67.4106 -44.8647 -1611.28 ENERGY: 3279 2616.9875 3635.5051 5649.5906 6.7413 -92336.0879 3120.4387 0.0000 0.0000 0.0000 -77306.8248 0.0000 -77306.8248 -77306.8248 0.0000 -2761.7194 -2771.9331 369451.9076 -2761.7194 -2771.9331 LDB: ============= START OF LOAD BALANCING ============== 486.39 LDB: Largest compute 34 load 0.103954 is 4.2% of average load 2.493470 LDB: Average compute 0.010149 is 0.4% of average load 2.493470 LDB: TIME 486.394 LOAD: AVG 2.49347 MAX 2.65169 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 None MEM: 2583.57 MB LDB: TIME 486.397 LOAD: AVG 2.49347 MAX 2.65169 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2583.57 MB LDB: TIME 486.401 LOAD: AVG 2.49347 MAX 2.52007 PROXIES: TOTAL 87 MAXPE 26 MAXPATCH 3 RefineTorusLB MEM: 2583.57 MB LDB: ============== END OF LOAD BALANCING =============== 486.401 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 486.402 LINE MINIMIZER BRACKET: DX 0.000810016 0.000810016 DU -1.31882 0.44014 DUDX -2797.12 -583.418 1633.47 PRESSURE: 3280 -3330.21 -62.0763 -69.5024 -62.0763 -3370.14 -46.0581 -69.5024 -46.0581 -1609.83 GPRESSURE: 3280 -3333.82 -59.1786 -66.8572 -61.5179 -3373.35 -45.5536 -67.6925 -46.8447 -1611.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280 2617.8752 3636.1391 5649.5847 6.7494 -92337.5514 3119.8687 0.0000 0.0000 0.0000 -77307.3343 0.0000 -77307.3343 -77307.3343 0.0000 -2770.0601 -2773.0349 369451.9076 -2770.0601 -2773.0349 LINE MINIMIZER BRACKET: DX 0.000209701 0.000600315 DU -0.0693559 0.509496 DUDX -583.418 -9.79588 1633.47 PRESSURE: 3281 -3329.14 -62.4006 -69.503 -62.4006 -3369.31 -45.8279 -69.503 -45.8279 -1609.17 GPRESSURE: 3281 -3333.62 -59.3971 -66.8326 -61.7664 -3373.26 -45.4025 -67.6694 -46.6567 -1611.87 ENERGY: 3281 2617.7545 3636.0652 5649.5851 6.7486 -92337.4001 3119.9238 0.0000 0.0000 0.0000 -77307.3229 0.0000 -77307.3229 -77307.3229 0.0000 -2769.2026 -2772.9174 369451.9076 -2769.2026 -2772.9174 LINE MINIMIZER BRACKET: DX 0.000209701 6.00315e-05 DU -0.0693559 0.0113595 DUDX -583.418 -9.79588 154.436 PRESSURE: 3282 -3330.1 -62.111 -69.5044 -62.111 -3370.06 -46.0365 -69.5044 -46.0365 -1609.76 GPRESSURE: 3282 -3333.79 -59.2026 -66.8565 -61.5452 -3373.35 -45.5399 -67.6921 -46.8273 -1611.93 ENERGY: 3282 2617.8628 3636.1316 5649.5847 6.7493 -92337.5356 3119.8742 0.0000 0.0000 0.0000 -77307.3329 0.0000 -77307.3329 -77307.3329 0.0000 -2769.9735 -2773.0226 369451.9076 -2769.9735 -2773.0226 LINE MINIMIZER BRACKET: DX 0.000209701 6.00315e-06 DU -0.0693559 0.00134677 DUDX -583.418 -9.79588 6.62525 PRESSURE: 3283 -3330.2 -62.0794 -69.5021 -62.0794 -3370.13 -46.0558 -69.5021 -46.0558 -1609.83 GPRESSURE: 3283 -3333.81 -59.1807 -66.8567 -61.5203 -3373.35 -45.5521 -67.692 -46.8428 -1611.93 ENERGY: 3283 2617.8740 3636.1384 5649.5847 6.7494 -92337.5499 3119.8692 0.0000 0.0000 0.0000 -77307.3341 0.0000 -77307.3341 -77307.3341 0.0000 -2770.0514 -2773.0337 369451.9076 -2770.0514 -2773.0337 LINE MINIMIZER BRACKET: DX 0.000209701 6.00315e-07 DU -0.0693559 0.000120001 DUDX -583.418 -9.79588 -8.15336 PRESSURE: 3284 -3330.21 -62.0763 -69.5024 -62.0763 -3370.14 -46.0581 -69.5024 -46.0581 -1609.83 GPRESSURE: 3284 -3333.82 -59.1786 -66.8572 -61.5179 -3373.35 -45.5536 -67.6925 -46.8447 -1611.94 ENERGY: 3284 2617.8752 3636.1391 5649.5847 6.7494 -92337.5514 3119.8687 0.0000 0.0000 0.0000 -77307.3343 0.0000 -77307.3343 -77307.3343 0.0000 -2770.0601 -2773.0349 369451.9076 -2770.0601 -2773.0349 LINE MINIMIZER REDUCING GRADIENT FROM 2684.86 TO 2.68486 PRESSURE: 3285 -3324.36 -61.19 -68.6954 -61.19 -3365.37 -46.5023 -68.6954 -46.5023 -1605.75 GPRESSURE: 3285 -3332.39 -57.9637 -66.8341 -60.4635 -3373.19 -46.2291 -67.6345 -47.4157 -1611.22 ENERGY: 3285 2616.9749 3635.4988 5649.5514 6.7391 -92336.9796 3120.0008 0.0000 0.0000 0.0000 -77308.2146 0.0000 -77308.2146 -77308.2146 0.0000 -2765.1600 -2772.2675 369451.9076 -2765.1600 -2772.2675 PRESSURE: 3286 -3318.74 -60.3018 -67.8744 -60.3018 -3360.74 -46.956 -67.8744 -46.956 -1601.82 GPRESSURE: 3286 -3331.04 -56.7429 -66.7989 -59.4054 -3372.98 -46.9133 -67.5666 -47.9999 -1610.52 ENERGY: 3286 2616.3425 3634.9412 5649.5201 6.7301 -92336.4080 3120.1511 0.0000 0.0000 0.0000 -77308.7229 0.0000 -77308.7229 -77308.7229 0.0000 -2760.4342 -2771.5141 369451.9076 -2760.4342 -2771.5141 PRESSURE: 3287 -3308.07 -58.5254 -66.1839 -58.5254 -3352.1 -47.8169 -66.1839 -47.8169 -1594.43 GPRESSURE: 3287 -3328.4 -54.2952 -66.6958 -57.2791 -3372.73 -48.2501 -67.4005 -49.1325 -1609.13 ENERGY: 3287 2615.8814 3634.0740 5649.4640 6.7157 -92335.2908 3120.5075 0.0000 0.0000 0.0000 -77308.6482 0.0000 -77308.6482 -77308.6482 0.0000 -2751.5312 -2770.0881 369451.9076 -2751.5312 -2770.0881 LINE MINIMIZER BRACKET: DX 0.000397198 0.000794395 DU -0.508337 0.0747172 DUDX -1750.71 -816.235 1054.6 PRESSURE: 3288 -3313.84 -59.4885 -67.1028 -59.4885 -3356.79 -47.3549 -67.1028 -47.3549 -1598.45 GPRESSURE: 3288 -3329.82 -55.63 -66.7369 -58.4378 -3372.87 -47.5214 -67.474 -48.5185 -1609.91 ENERGY: 3288 2616.0033 3634.5116 5649.4939 6.7230 -92335.9086 3120.3017 0.0000 0.0000 0.0000 -77308.8751 0.0000 -77308.8751 -77308.8751 0.0000 -2756.3583 -2770.8679 369451.9076 -2756.3583 -2770.8679 LINE MINIMIZER BRACKET: DX 0.000356157 0.000438238 DU -0.152234 0.226951 DUDX -816.235 22.3154 1054.6 PRESSURE: 3289 -3314.32 -59.5593 -67.1807 -59.5593 -3357.16 -47.3151 -67.1807 -47.3151 -1598.78 GPRESSURE: 3289 -3329.94 -55.7319 -66.7427 -58.5231 -3372.87 -47.4604 -67.4835 -48.4664 -1609.97 ENERGY: 3289 2616.0275 3634.5515 5649.4965 6.7237 -92335.9551 3120.2859 0.0000 0.0000 0.0000 -77308.8699 0.0000 -77308.8699 -77308.8699 0.0000 -2756.7560 -2770.9279 369451.9076 -2756.7560 -2770.9279 LINE MINIMIZER BRACKET: DX 3.56157e-05 0.000438238 DU -0.00520802 0.226951 DUDX -61.5704 22.3154 1054.6 PRESSURE: 3290 -3313.89 -59.4944 -67.1113 -59.4944 -3356.83 -47.35 -67.1113 -47.35 -1598.48 GPRESSURE: 3290 -3329.84 -55.6391 -66.7381 -58.445 -3372.87 -47.5144 -67.4756 -48.5123 -1609.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290 2616.0056 3634.5155 5649.4942 6.7231 -92335.9155 3120.3001 0.0000 0.0000 0.0000 -77308.8770 0.0000 -77308.8770 -77308.8770 0.0000 -2756.4004 -2770.8763 369451.9076 -2756.4004 -2770.8763 LINE MINIMIZER BRACKET: DX 3.20542e-05 3.56157e-06 DU -0.00711177 0.00190375 DUDX -61.5704 13.9211 22.3154 PRESSURE: 3291 -3313.93 -59.5016 -67.119 -59.5016 -3356.85 -47.3489 -67.119 -47.3489 -1598.51 GPRESSURE: 3291 -3329.85 -55.6493 -66.7392 -58.4535 -3372.86 -47.5116 -67.4772 -48.5101 -1609.92 ENERGY: 3291 2616.0077 3634.5191 5649.4944 6.7231 -92335.9144 3120.2987 0.0000 0.0000 0.0000 -77308.8714 0.0000 -77308.8714 -77308.8714 0.0000 -2756.4307 -2770.8761 369451.9076 -2756.4307 -2770.8761 LINE MINIMIZER BRACKET: DX 3.20542e-06 3.56157e-06 DU -0.00565518 0.00190375 DUDX 6.3911 13.9211 22.3154 PRESSURE: 3292 -3313.89 -59.4944 -67.1113 -59.4944 -3356.83 -47.35 -67.1113 -47.35 -1598.48 GPRESSURE: 3292 -3329.84 -55.6391 -66.7381 -58.445 -3372.87 -47.5144 -67.4756 -48.5123 -1609.91 ENERGY: 3292 2616.0056 3634.5155 5649.4942 6.7231 -92335.9155 3120.3001 0.0000 0.0000 0.0000 -77308.8770 0.0000 -77308.8770 -77308.8770 0.0000 -2756.4004 -2770.8763 369451.9076 -2756.4004 -2770.8763 LINE MINIMIZER REDUCING GRADIENT FROM 3082.22 TO 3.08222 PRESSURE: 3293 -3317.33 -59.6945 -66.7278 -59.6945 -3357.25 -47.6897 -66.7278 -47.6897 -1600.74 GPRESSURE: 3293 -3330.41 -56.1614 -66.715 -58.7369 -3371.34 -47.5627 -67.1821 -48.6721 -1609.79 ENERGY: 3293 2616.8683 3634.5661 5649.4708 6.7166 -92337.9870 3120.5318 0.0000 0.0000 0.0000 -77309.8335 0.0000 -77309.8335 -77309.8335 0.0000 -2758.4385 -2770.5135 369451.9076 -2758.4385 -2770.5135 PRESSURE: 3294 -3320.97 -59.8292 -66.3577 -59.8292 -3357.87 -48.0318 -66.3577 -48.0318 -1603.19 GPRESSURE: 3294 -3331 -56.6142 -66.7085 -58.9624 -3369.81 -47.6113 -66.9021 -48.8354 -1609.7 ENERGY: 3294 2617.9509 3634.7035 5649.4497 6.7117 -92340.0697 3120.7834 0.0000 0.0000 0.0000 -77310.4706 0.0000 -77310.4706 -77310.4706 0.0000 -2760.6772 -2770.1689 369451.9076 -2760.6772 -2770.1689 PRESSURE: 3295 -3328.74 -60.0085 -65.5758 -60.0085 -3359.66 -48.7327 -65.5758 -48.7327 -1608.66 GPRESSURE: 3295 -3332.1 -57.4226 -66.6709 -59.3151 -3366.74 -47.742 -66.3116 -49.2003 -1609.58 ENERGY: 3295 2620.7766 3635.2384 5649.4146 6.7066 -92344.2046 3121.3472 0.0000 0.0000 0.0000 -77310.7213 0.0000 -77310.7213 -77310.7213 0.0000 -2765.6887 -2769.4746 369451.9076 -2765.6887 -2769.4746 PRESSURE: 3296 -3346.85 -60.4661 -63.9349 -60.4661 -3365.56 -50.0489 -63.9349 -50.0489 -1621.83 GPRESSURE: 3296 -3334.63 -59.1249 -66.5552 -60.0795 -3360.73 -47.9852 -65.1018 -49.8997 -1609.51 ENERGY: 3296 2629.0744 3637.3483 5649.3725 6.7151 -92352.5740 3122.7247 0.0000 0.0000 0.0000 -77307.3390 0.0000 -77307.3390 -77307.3390 0.0000 -2778.0764 -2768.2890 369451.9076 -2778.0764 -2768.2890 LINE MINIMIZER BRACKET: DX 0.000726399 0.0014528 DU -0.250711 3.38229 DUDX -1273.15 539.589 4180.58 PRESSURE: 3297 -3326.31 -59.9591 -65.8195 -59.9591 -3359.04 -48.5277 -65.8195 -48.5277 -1606.93 GPRESSURE: 3297 -3331.78 -57.1799 -66.6861 -59.2156 -3367.68 -47.7106 -66.4953 -49.0942 -1609.63 ENERGY: 3297 2619.8216 3635.0385 5649.4243 6.7075 -92342.9552 3121.1666 0.0000 0.0000 0.0000 -77310.7967 0.0000 -77310.7967 -77310.7967 0.0000 -2764.0925 -2769.6953 369451.9076 -2764.0925 -2769.6953 LINE MINIMIZER BRACKET: DX 0.000504888 0.000221512 DU -0.326136 0.075425 DUDX -1273.15 -13.7578 539.589 PRESSURE: 3298 -3326.55 -59.9628 -65.7997 -59.9628 -3359.1 -48.5448 -65.7997 -48.5448 -1607.1 GPRESSURE: 3298 -3331.81 -57.2022 -66.6894 -59.2238 -3367.59 -47.7104 -66.4809 -49.1015 -1609.62 ENERGY: 3298 2619.9134 3635.0570 5649.4233 6.7073 -92343.0813 3121.1844 0.0000 0.0000 0.0000 -77310.7959 0.0000 -77310.7959 -77310.7959 0.0000 -2764.2502 -2769.6741 369451.9076 -2764.2502 -2769.6741 LINE MINIMIZER BRACKET: DX 0.000504888 2.21512e-05 DU -0.326136 0.000824978 DUDX -1273.15 -13.7578 41.5592 PRESSURE: 3299 -3326.34 -59.9559 -65.8159 -59.9559 -3359.04 -48.5307 -65.8159 -48.5307 -1606.96 GPRESSURE: 3299 -3331.78 -57.1791 -66.6858 -59.2128 -3367.67 -47.7111 -66.4925 -49.0959 -1609.63 ENERGY: 3299 2619.8339 3635.0410 5649.4242 6.7074 -92342.9716 3121.1690 0.0000 0.0000 0.0000 -77310.7961 0.0000 -77310.7961 -77310.7961 0.0000 -2764.1131 -2769.6917 369451.9076 -2764.1131 -2769.6917 LINE MINIMIZER BRACKET: DX 0.000504888 2.98771e-06 DU -0.326136 0.000627272 DUDX -1273.15 -13.7578 -6.29534 PRESSURE: 3300 -3326.31 -59.9591 -65.8195 -59.9591 -3359.04 -48.5277 -65.8195 -48.5277 -1606.93 GPRESSURE: 3300 -3331.78 -57.1799 -66.6861 -59.2156 -3367.68 -47.7106 -66.4953 -49.0942 -1609.63 TIMING: 3300 CPU: 458.806, 0.138583/step Wall: 458.806, 0.138583/step, 0.0269467 hours remaining, 2584.070312 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: 3300 2619.8216 3635.0385 5649.4243 6.7075 -92342.9552 3121.1666 0.0000 0.0000 0.0000 -77310.7967 0.0000 -77310.7967 -77310.7967 0.0000 -2764.0925 -2769.6953 369451.9076 -2764.0925 -2769.6953 LINE MINIMIZER REDUCING GRADIENT FROM 2726.26 TO 2.72626 PRESSURE: 3301 -3331.43 -59.4854 -68.9782 -59.4854 -3366.88 -47.9335 -68.9782 -47.9335 -1613.67 GPRESSURE: 3301 -3330.23 -58.3533 -68.054 -59.243 -3367.24 -47.0712 -68.1612 -47.8535 -1610.07 ENERGY: 3301 2620.8895 3635.0953 5649.3764 6.7020 -92345.8509 3121.5826 0.0000 0.0000 0.0000 -77312.2050 0.0000 -77312.2050 -77312.2050 0.0000 -2770.6626 -2769.1803 369451.9076 -2770.6626 -2769.1803 PRESSURE: 3302 -3337.28 -59.0069 -72.1262 -59.0069 -3375.5 -47.3544 -72.1262 -47.3544 -1621.04 GPRESSURE: 3302 -3328.75 -59.5185 -69.4273 -59.2562 -3366.91 -46.4549 -69.8342 -46.6306 -1610.55 ENERGY: 3302 2622.9001 3635.4980 5649.3364 6.6986 -92348.7732 3122.0647 0.0000 0.0000 0.0000 -77312.2755 0.0000 -77312.2755 -77312.2755 0.0000 -2777.9408 -2768.7343 369451.9076 -2777.9408 -2768.7343 PRESSURE: 3303 -3351.01 -58.1076 -78.428 -58.1076 -3394.73 -46.0981 -78.428 -46.0981 -1637.67 GPRESSURE: 3303 -3325.82 -61.9044 -72.2382 -59.3467 -3366.29 -45.1462 -73.2529 -44.1129 -1611.6 ENERGY: 3303 2629.7528 3637.3410 5649.2796 6.6975 -92354.5569 3123.2322 0.0000 0.0000 0.0000 -77308.2539 0.0000 -77308.2539 -77308.2539 0.0000 -2794.4697 -2767.8992 369451.9076 -2794.4697 -2767.8992 LINE MINIMIZER BRACKET: DX 0.0007661 0.0015322 DU -0.0705041 4.02157 DUDX -954.598 819.241 4377.27 PRESSURE: 3304 -3334.57 -59.23 -70.7216 -59.23 -3371.55 -47.6226 -70.7216 -47.6226 -1617.66 GPRESSURE: 3304 -3329.42 -59.0019 -68.8195 -59.2567 -3367.06 -46.7377 -69.0887 -47.1861 -1610.34 ENERGY: 3304 2621.8796 3635.2742 5649.3534 6.6999 -92347.4675 3121.8398 0.0000 0.0000 0.0000 -77312.4206 0.0000 -77312.4206 -77312.4206 0.0000 -2774.5933 -2768.9372 369451.9076 -2774.5933 -2768.9372 LINE MINIMIZER BRACKET: DX 0.000421734 0.000344365 DU -0.215578 0.145074 DUDX -954.598 21.6236 819.241 PRESSURE: 3305 -3334.25 -59.2637 -70.5478 -59.2637 -3371.09 -47.6555 -70.5478 -47.6555 -1617.25 GPRESSURE: 3305 -3329.5 -58.9439 -68.7431 -59.264 -3367.09 -46.7727 -68.9965 -47.2551 -1610.31 ENERGY: 3305 2621.7678 3635.2516 5649.3556 6.7001 -92347.3098 3121.8131 0.0000 0.0000 0.0000 -77312.4216 0.0000 -77312.4216 -77312.4216 0.0000 -2774.1951 -2768.9650 369451.9076 -2774.1951 -2768.9650 LINE MINIMIZER BRACKET: DX 0.000379561 4.21734e-05 DU -0.21664 0.00106134 DUDX -954.598 -76.0191 21.6236 PRESSURE: 3306 -3334.37 -59.2493 -70.6143 -59.2493 -3371.27 -47.6442 -70.6143 -47.6442 -1617.4 GPRESSURE: 3306 -3329.47 -58.9638 -68.7731 -59.2595 -3367.08 -46.7606 -69.0322 -47.2303 -1610.32 ENERGY: 3306 2621.8095 3635.2599 5649.3548 6.7000 -92347.3725 3121.8231 0.0000 0.0000 0.0000 -77312.4252 0.0000 -77312.4252 -77312.4252 0.0000 -2774.3481 -2768.9582 369451.9076 -2774.3481 -2768.9582 LINE MINIMIZER BRACKET: DX 1.58422e-05 2.63313e-05 DU -0.0035813 0.00464264 DUDX -76.0191 -39.3424 21.6236 PRESSURE: 3307 -3334.39 -59.246 -70.6256 -59.246 -3371.3 -47.6425 -70.6256 -47.6425 -1617.43 GPRESSURE: 3307 -3329.46 -58.966 -68.7783 -59.2579 -3367.08 -46.7587 -69.0385 -47.2265 -1610.32 ENERGY: 3307 2621.8164 3635.2614 5649.3546 6.7000 -92347.3814 3121.8248 0.0000 0.0000 0.0000 -77312.4242 0.0000 -77312.4242 -77312.4242 0.0000 -2774.3719 -2768.9553 369451.9076 -2774.3719 -2768.9553 LINE MINIMIZER BRACKET: DX 1.58422e-05 2.63313e-06 DU -0.0035813 0.00101986 DUDX -76.0191 -39.3424 -33.2459 PRESSURE: 3308 -3334.37 -59.2493 -70.6143 -59.2493 -3371.27 -47.6442 -70.6143 -47.6442 -1617.4 GPRESSURE: 3308 -3329.47 -58.9638 -68.7731 -59.2595 -3367.08 -46.7606 -69.0322 -47.2303 -1610.32 ENERGY: 3308 2621.8095 3635.2599 5649.3548 6.7000 -92347.3725 3121.8231 0.0000 0.0000 0.0000 -77312.4252 0.0000 -77312.4252 -77312.4252 0.0000 -2774.3481 -2768.9582 369451.9076 -2774.3481 -2768.9582 LINE MINIMIZER REDUCING GRADIENT FROM 2198.4 TO 2.1984 PRESSURE: 3309 -3337.48 -59.92 -69.6231 -59.92 -3375.05 -49.3066 -69.6231 -49.3066 -1616.38 GPRESSURE: 3309 -3334.9 -60.4657 -68.3131 -59.8735 -3372.02 -48.3403 -68.3954 -48.3019 -1613.52 ENERGY: 3309 2619.3830 3634.8241 5649.3269 6.7015 -92345.9311 3121.9617 0.0000 0.0000 0.0000 -77313.7338 0.0000 -77313.7338 -77313.7338 0.0000 -2776.3039 -2773.4821 369451.9076 -2776.3039 -2773.4821 PRESSURE: 3310 -3341.14 -60.62 -68.6728 -60.62 -3379.43 -50.94 -68.6728 -50.94 -1615.75 GPRESSURE: 3310 -3340.39 -61.9965 -67.9142 -60.5192 -3377.07 -49.8959 -67.8155 -49.348 -1616.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310 2617.7068 3634.6469 5649.3056 6.7073 -92344.4810 3122.1449 0.0000 0.0000 0.0000 -77313.9696 0.0000 -77313.9696 -77313.9696 0.0000 -2778.7738 -2778.0441 369451.9076 -2778.7738 -2778.0441 PRESSURE: 3311 -3350.15 -61.9701 -66.7263 -61.9701 -3389.76 -54.2517 -66.7263 -54.2517 -1616.02 GPRESSURE: 3311 -3351.54 -65.0143 -67.1206 -61.7677 -3387.23 -53.0685 -66.6538 -51.5066 -1623.21 ENERGY: 3311 2616.6049 3635.0676 5649.2824 6.7318 -92341.6037 3122.6473 0.0000 0.0000 0.0000 -77311.2696 0.0000 -77311.2696 -77311.2696 0.0000 -2785.3065 -2787.3263 369451.9076 -2785.3065 -2787.3263 LINE MINIMIZER BRACKET: DX 0.000835319 0.00167064 DU -0.235725 2.69993 DUDX -933.915 331.182 2864.21 PRESSURE: 3312 -3340.11 -60.4291 -68.9301 -60.4291 -3378.16 -50.5088 -68.9301 -50.5088 -1615.86 GPRESSURE: 3312 -3338.91 -61.5817 -68.0213 -60.3437 -3375.66 -49.4831 -67.9709 -49.0741 -1615.82 ENERGY: 3312 2618.0854 3634.6692 5649.3107 6.7053 -92344.8606 3122.0910 0.0000 0.0000 0.0000 -77313.9990 0.0000 -77313.9990 -77313.9990 0.0000 -2778.0430 -2776.7950 369451.9076 -2778.0430 -2776.7950 LINE MINIMIZER BRACKET: DX 0.000609812 0.000225507 DU -0.26512 0.0293953 DUDX -933.915 -10.3926 331.182 PRESSURE: 3313 -3340.21 -60.4477 -68.9088 -60.4477 -3378.28 -50.5538 -68.9088 -50.5538 -1615.85 GPRESSURE: 3313 -3339.05 -61.6226 -68.0146 -60.3607 -3375.8 -49.5268 -67.9599 -49.1032 -1615.9 ENERGY: 3313 2618.0451 3634.6662 5649.3101 6.7055 -92344.8189 3122.0962 0.0000 0.0000 0.0000 -77313.9958 0.0000 -77313.9958 -77313.9958 0.0000 -2778.1105 -2776.9158 369451.9076 -2778.1105 -2776.9158 LINE MINIMIZER BRACKET: DX 0.000609812 2.25507e-05 DU -0.26512 0.0031779 DUDX -933.915 -10.3926 23.7541 PRESSURE: 3314 -3340.12 -60.4309 -68.9274 -60.4309 -3378.17 -50.5133 -68.9274 -50.5133 -1615.86 GPRESSURE: 3314 -3338.92 -61.5858 -68.0202 -60.3454 -3375.67 -49.4873 -67.9693 -49.077 -1615.83 ENERGY: 3314 2618.0813 3634.6689 5649.3106 6.7053 -92344.8567 3122.0915 0.0000 0.0000 0.0000 -77313.9989 0.0000 -77313.9989 -77313.9989 0.0000 -2778.0501 -2776.8074 369451.9076 -2778.0501 -2776.8074 LINE MINIMIZER BRACKET: DX 0.000609812 2.25507e-06 DU -0.26512 2.4543e-05 DUDX -933.915 -10.3926 -6.97677 PRESSURE: 3315 -3340.11 -60.4291 -68.9301 -60.4291 -3378.16 -50.5088 -68.9301 -50.5088 -1615.86 GPRESSURE: 3315 -3338.91 -61.5817 -68.0213 -60.3437 -3375.66 -49.4831 -67.9709 -49.0741 -1615.82 ENERGY: 3315 2618.0854 3634.6692 5649.3107 6.7053 -92344.8606 3122.0910 0.0000 0.0000 0.0000 -77313.9990 0.0000 -77313.9990 -77313.9990 0.0000 -2778.0430 -2776.7950 369451.9076 -2778.0430 -2776.7950 LINE MINIMIZER REDUCING GRADIENT FROM 3132.56 TO 3.13256 PRESSURE: 3316 -3341.1 -56.944 -68.4549 -56.944 -3373.76 -47.4045 -68.4549 -47.4045 -1616.09 GPRESSURE: 3316 -3337.66 -58.4543 -68.9885 -56.2742 -3371.21 -45.7778 -68.2652 -45.5549 -1617.73 ENERGY: 3316 2617.1683 3634.7435 5649.2792 6.7164 -92345.4583 3122.1878 0.0000 0.0000 0.0000 -77315.3632 0.0000 -77315.3632 -77315.3632 0.0000 -2776.9825 -2775.5360 369451.9076 -2776.9825 -2775.5360 PRESSURE: 3317 -3342.86 -53.3805 -67.9612 -53.3805 -3370.12 -44.2908 -67.9612 -44.2908 -1616.99 GPRESSURE: 3317 -3336.51 -55.2631 -69.9622 -52.1443 -3366.84 -42.0774 -68.5584 -42.0335 -1619.73 ENERGY: 3317 2617.3817 3635.1665 5649.2568 6.7363 -92346.0432 3122.3431 0.0000 0.0000 0.0000 -77315.1588 0.0000 -77315.1588 -77315.1588 0.0000 -2776.6545 -2774.3609 369451.9076 -2776.6545 -2774.3609 LINE MINIMIZER BRACKET: DX 0.000680828 0.000680828 DU -1.36423 0.204376 DUDX -3132.56 -859.171 1415.59 PRESSURE: 3318 -3341.65 -55.6125 -68.2764 -55.6125 -3372.3 -46.2597 -68.2764 -46.2597 -1616.27 GPRESSURE: 3318 -3337.21 -57.2597 -69.3514 -54.7282 -3369.55 -44.4129 -68.3765 -44.2578 -1618.39 ENERGY: 3318 2617.1155 3634.8596 5649.2698 6.7227 -92345.6414 3122.2385 0.0000 0.0000 0.0000 -77315.4353 0.0000 -77315.4353 -77315.4353 0.0000 -2776.7388 -2775.0533 369451.9076 -2776.7388 -2775.0533 LINE MINIMIZER BRACKET: DX 0.000252272 0.000428556 DU -0.0721238 0.276499 DUDX -859.171 -16.4307 1415.59 PRESSURE: 3319 -3341.74 -55.3946 -68.2584 -55.3946 -3372.06 -46.0584 -68.2584 -46.0584 -1616.32 GPRESSURE: 3319 -3337.13 -57.0647 -69.4256 -54.4756 -3369.27 -44.1755 -68.4085 -44.0304 -1618.52 ENERGY: 3319 2617.1220 3634.8841 5649.2683 6.7239 -92345.6719 3122.2479 0.0000 0.0000 0.0000 -77315.4257 0.0000 -77315.4257 -77315.4257 0.0000 -2776.7069 -2774.9727 369451.9076 -2776.7069 -2774.9727 LINE MINIMIZER BRACKET: DX 0.000252272 4.28556e-05 DU -0.0721238 0.00964752 DUDX -859.171 -16.4307 126.724 PRESSURE: 3320 -3341.66 -55.6026 -68.278 -55.6026 -3372.27 -46.2391 -68.278 -46.2391 -1616.28 GPRESSURE: 3320 -3337.21 -57.2518 -69.3622 -54.7146 -3369.53 -44.3888 -68.3831 -44.2345 -1618.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320 2617.1160 3634.8620 5649.2696 6.7228 -92345.6469 3122.2394 0.0000 0.0000 0.0000 -77315.4371 0.0000 -77315.4371 -77315.4371 0.0000 -2776.7381 -2775.0475 369451.9076 -2776.7381 -2775.0475 LINE MINIMIZER BRACKET: DX 4.28556e-06 3.857e-05 DU -0.00178247 0.01143 DUDX -16.4307 -2.10516 126.724 LINE MINIMIZER REDUCING GRADIENT FROM 2948.87 TO 2.94887 PRESSURE: 3321 -3347.91 -55.8363 -68.1806 -55.8363 -3376.25 -46.7461 -68.1806 -46.7461 -1620.69 GPRESSURE: 3321 -3339.89 -57.7844 -69.4131 -54.7556 -3371.22 -44.9037 -68.2438 -45.051 -1620.13 ENERGY: 3321 2618.0288 3635.5140 5649.2674 6.7355 -92348.4570 3122.5658 0.0000 0.0000 0.0000 -77316.3454 0.0000 -77316.3454 -77316.3454 0.0000 -2781.6155 -2777.0816 369451.9076 -2781.6155 -2777.0816 PRESSURE: 3322 -3354.28 -56.0875 -68.076 -56.0875 -3380.35 -47.2657 -68.076 -47.2657 -1625.28 GPRESSURE: 3322 -3342.52 -58.3344 -69.4621 -54.8182 -3372.89 -45.4327 -68.1025 -45.8888 -1621.9 ENERGY: 3322 2619.1566 3636.2385 5649.2671 6.7494 -92351.2425 3122.9053 0.0000 0.0000 0.0000 -77316.9257 0.0000 -77316.9257 -77316.9257 0.0000 -2786.6395 -2779.1036 369451.9076 -2786.6395 -2779.1036 PRESSURE: 3323 -3367.61 -56.6125 -67.8699 -56.6125 -3389.11 -48.3107 -67.8699 -48.3107 -1634.82 GPRESSURE: 3323 -3347.89 -59.4653 -69.5817 -54.959 -3376.25 -46.5119 -67.8384 -47.5781 -1625.33 ENERGY: 3323 2622.0568 3637.9048 5649.2729 6.7804 -92356.7930 3123.6238 0.0000 0.0000 0.0000 -77317.1542 0.0000 -77317.1542 -77317.1542 0.0000 -2797.1822 -2783.1569 369451.9076 -2797.1822 -2783.1569 PRESSURE: 3324 -3396.49 -57.706 -67.3884 -57.706 -3408.8 -50.4239 -67.3884 -50.4239 -1655.87 GPRESSURE: 3324 -3358.83 -61.7855 -69.8175 -55.304 -3383.15 -48.7397 -67.3024 -51.0182 -1632.38 ENERGY: 3324 2630.4405 3642.1077 5649.3094 6.8561 -92367.9467 3125.2218 0.0000 0.0000 0.0000 -77314.0111 0.0000 -77314.0111 -77314.0111 0.0000 -2820.3850 -2791.4544 369451.9076 -2820.3850 -2791.4544 LINE MINIMIZER BRACKET: DX 0.00069856 0.00139712 DU -0.228514 3.14312 DUDX -1223.41 504.614 3970.1 PRESSURE: 3325 -3363.53 -56.4513 -67.9297 -56.4513 -3386.4 -47.993 -67.9297 -47.993 -1631.87 GPRESSURE: 3325 -3346.29 -59.1204 -69.5402 -54.9132 -3375.25 -46.1802 -67.9129 -47.0642 -1624.3 ENERGY: 3325 2621.0862 3637.3687 5649.2703 6.7705 -92355.1313 3123.4002 0.0000 0.0000 0.0000 -77317.2354 0.0000 -77317.2354 -77317.2354 0.0000 -2793.9343 -2781.9454 369451.9076 -2793.9343 -2781.9454 LINE MINIMIZER BRACKET: DX 0.000486652 0.000211908 DU -0.309659 0.0811452 DUDX -1223.41 -19.8962 504.614 PRESSURE: 3326 -3363.91 -56.4553 -67.9203 -56.4553 -3386.67 -48.0279 -67.9203 -48.0279 -1632.16 GPRESSURE: 3326 -3346.43 -59.1423 -69.5402 -54.9059 -3375.34 -46.216 -67.9017 -47.1191 -1624.39 ENERGY: 3326 2621.1797 3637.4211 5649.2705 6.7715 -92355.2883 3123.4223 0.0000 0.0000 0.0000 -77317.2231 0.0000 -77317.2231 -77317.2231 0.0000 -2794.2467 -2782.0568 369451.9076 -2794.2467 -2782.0568 LINE MINIMIZER BRACKET: DX 0.000486652 2.11908e-05 DU -0.309659 0.0122534 DUDX -1223.41 -19.8962 32.5946 PRESSURE: 3327 -3363.56 -56.4478 -67.9274 -56.4478 -3386.42 -47.9947 -67.9274 -47.9947 -1631.9 GPRESSURE: 3327 -3346.3 -59.1187 -69.5388 -54.9086 -3375.25 -46.1818 -67.9105 -47.0678 -1624.31 ENERGY: 3327 2621.0955 3637.3739 5649.2703 6.7706 -92355.1446 3123.4024 0.0000 0.0000 0.0000 -77317.2318 0.0000 -77317.2318 -77317.2318 0.0000 -2793.9630 -2781.9540 369451.9076 -2793.9630 -2781.9540 LINE MINIMIZER BRACKET: DX 0.000486652 2.11908e-06 DU -0.309659 0.00355398 DUDX -1223.41 -19.8962 -14.6425 PRESSURE: 3328 -3363.53 -56.4513 -67.9297 -56.4513 -3386.4 -47.993 -67.9297 -47.993 -1631.87 GPRESSURE: 3328 -3346.29 -59.1204 -69.5402 -54.9132 -3375.25 -46.1802 -67.9129 -47.0642 -1624.3 ENERGY: 3328 2621.0862 3637.3687 5649.2703 6.7705 -92355.1313 3123.4002 0.0000 0.0000 0.0000 -77317.2354 0.0000 -77317.2354 -77317.2354 0.0000 -2793.9343 -2781.9454 369451.9076 -2793.9343 -2781.9454 LINE MINIMIZER REDUCING GRADIENT FROM 2747.11 TO 2.74711 PRESSURE: 3329 -3350.76 -54.0846 -68.1189 -54.0846 -3381.78 -49.6836 -68.1189 -49.6836 -1626.61 GPRESSURE: 3329 -3336.29 -57.7601 -69.4664 -53.2245 -3371.98 -48.9135 -67.8139 -50.2409 -1619.2 ENERGY: 3329 2620.9447 3637.7835 5649.2794 6.7710 -92357.2764 3123.8610 0.0000 0.0000 0.0000 -77318.6367 0.0000 -77318.6367 -77318.6367 0.0000 -2786.3853 -2775.8251 369451.9076 -2786.3853 -2775.8251 PRESSURE: 3330 -3338.69 -51.7197 -68.3396 -51.7197 -3377.76 -51.3944 -68.3396 -51.3944 -1621.88 GPRESSURE: 3330 -3326.38 -56.4215 -69.4508 -51.5545 -3368.71 -51.6618 -67.7717 -53.4331 -1614.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330 2621.5980 3638.4591 5649.2944 6.7730 -92359.4003 3124.3707 0.0000 0.0000 0.0000 -77318.9051 0.0000 -77318.9051 -77318.9051 0.0000 -2779.4453 -2769.7336 369451.9076 -2779.4453 -2769.7336 PRESSURE: 3331 -3316.68 -46.982 -68.6087 -46.982 -3371.72 -54.8241 -68.6087 -54.8241 -1614.26 GPRESSURE: 3331 -3306.87 -53.7902 -69.3242 -48.2531 -3362.38 -57.151 -67.5973 -59.7952 -1604.16 ENERGY: 3331 2625.2906 3640.5932 5649.3420 6.7812 -92363.7375 3125.5393 0.0000 0.0000 0.0000 -77316.1912 0.0000 -77316.1912 -77316.1912 0.0000 -2767.5523 -2757.8037 369451.9076 -2767.5523 -2757.8037 LINE MINIMIZER BRACKET: DX 0.000713575 0.00142715 DU -0.268382 2.71394 DUDX -1196.56 355.586 3465.35 PRESSURE: 3332 -3341.53 -52.3107 -68.2875 -52.3107 -3378.7 -50.9596 -68.2875 -50.9596 -1622.97 GPRESSURE: 3332 -3328.75 -56.7607 -69.4534 -51.9758 -3369.52 -50.9741 -67.7804 -52.6397 -1615.34 ENERGY: 3332 2621.3661 3638.2709 5649.2902 6.7723 -92358.8789 3124.2424 0.0000 0.0000 0.0000 -77318.9369 0.0000 -77318.9369 -77318.9369 0.0000 -2781.0680 -2771.2034 369451.9076 -2781.0680 -2771.2034 LINE MINIMIZER BRACKET: DX 0.000540185 0.00017339 DU -0.300142 0.0317599 DUDX -1196.56 -21.6666 355.586 PRESSURE: 3333 -3341.25 -52.2469 -68.2941 -52.2469 -3378.61 -51.008 -68.2941 -51.008 -1622.87 GPRESSURE: 3333 -3328.52 -56.7221 -69.4552 -51.929 -3369.45 -51.0476 -67.781 -52.7241 -1615.22 ENERGY: 3333 2621.3872 3638.2891 5649.2906 6.7724 -92358.9397 3124.2551 0.0000 0.0000 0.0000 -77318.9453 0.0000 -77318.9453 -77318.9453 0.0000 -2780.9131 -2771.0656 369451.9076 -2780.9131 -2771.0656 LINE MINIMIZER BRACKET: DX 1.7339e-05 0.000156051 DU -0.00846297 0.0402228 DUDX -21.6666 16.0294 355.586 PRESSURE: 3334 -3341.28 -52.2515 -68.2933 -52.2515 -3378.62 -51.0035 -68.2933 -51.0035 -1622.88 GPRESSURE: 3334 -3328.55 -56.7241 -69.4548 -51.9319 -3369.46 -51.0405 -67.7808 -52.716 -1615.24 ENERGY: 3334 2621.3851 3638.2872 5649.2906 6.7724 -92358.9336 3124.2538 0.0000 0.0000 0.0000 -77318.9445 0.0000 -77318.9445 -77318.9445 0.0000 -2780.9286 -2771.0794 369451.9076 -2780.9286 -2771.0794 LINE MINIMIZER BRACKET: DX 1.7339e-06 0.000156051 DU -0.000795965 0.0402228 DUDX 12.2552 16.0294 355.586 PRESSURE: 3335 -3341.25 -52.2469 -68.2941 -52.2469 -3378.61 -51.008 -68.2941 -51.008 -1622.87 GPRESSURE: 3335 -3328.52 -56.722 -69.4552 -51.929 -3369.45 -51.0476 -67.781 -52.7241 -1615.22 ENERGY: 3335 2621.3872 3638.2891 5649.2906 6.7724 -92358.9397 3124.2551 0.0000 0.0000 0.0000 -77318.9453 0.0000 -77318.9453 -77318.9453 0.0000 -2780.9131 -2771.0656 369451.9076 -2780.9131 -2771.0656 LINE MINIMIZER REDUCING GRADIENT FROM 3243.97 TO 3.24397 PRESSURE: 3336 -3328.66 -53.9811 -69.4417 -53.9811 -3363.83 -47.422 -69.4417 -47.422 -1612.91 GPRESSURE: 3336 -3327.33 -58.059 -71.3768 -53.7637 -3365.03 -47.6562 -69.4494 -50.0874 -1612.75 ENERGY: 3336 2618.8952 3637.9571 5649.2846 6.7562 -92357.7110 3124.5065 0.0000 0.0000 0.0000 -77320.3115 0.0000 -77320.3115 -77320.3115 0.0000 -2768.4686 -2768.3709 369451.9076 -2768.4686 -2768.3709 PRESSURE: 3337 -3316.95 -55.6614 -70.4342 -55.6614 -3349.89 -43.78 -70.4342 -43.78 -1603.73 GPRESSURE: 3337 -3326.32 -59.3568 -73.173 -55.5601 -3360.75 -44.2075 -70.9932 -47.3954 -1610.44 ENERGY: 3337 2617.4254 3637.9267 5649.2858 6.7462 -92356.5550 3124.8142 0.0000 0.0000 0.0000 -77320.3567 0.0000 -77320.3567 -77320.3567 0.0000 -2756.8562 -2765.8354 369451.9076 -2756.8562 -2765.8354 PRESSURE: 3338 -3295.76 -58.8437 -72.4363 -58.8437 -3324.38 -36.5393 -72.4363 -36.5393 -1587.45 GPRESSURE: 3338 -3324.43 -61.8326 -76.8781 -59.032 -3352.45 -37.3435 -74.1942 -42.0478 -1606.04 ENERGY: 3338 2617.5527 3638.7718 5649.3102 6.7453 -92354.2142 3125.6012 0.0000 0.0000 0.0000 -77316.2329 0.0000 -77316.2329 -77316.2329 0.0000 -2735.8660 -2760.9730 369451.9076 -2735.8660 -2760.9730 LINE MINIMIZER BRACKET: DX 0.000643095 0.00128619 DU -0.0452718 4.12386 DUDX -1084.13 1076.99 5406.99 PRESSURE: 3339 -3322.31 -54.863 -69.9812 -54.863 -3356.34 -45.4909 -69.9812 -45.4909 -1607.95 GPRESSURE: 3339 -3326.74 -58.7358 -72.3367 -54.7066 -3362.75 -45.8294 -70.278 -48.6607 -1611.51 ENERGY: 3339 2617.9879 3637.9034 5649.2843 6.7501 -92357.0853 3124.6627 0.0000 0.0000 0.0000 -77320.4969 0.0000 -77320.4969 -77320.4969 0.0000 -2762.1994 -2767.0026 369451.9076 -2762.1994 -2767.0026 LINE MINIMIZER BRACKET: DX 0.000341276 0.000301819 DU -0.185403 0.140131 DUDX -1084.13 62.5204 1076.99 PRESSURE: 3340 -3322.95 -54.7882 -69.93 -54.7882 -3357.08 -45.6885 -69.93 -45.6885 -1608.45 GPRESSURE: 3340 -3326.82 -58.6815 -72.2429 -54.6255 -3362.98 -46.0165 -70.198 -48.8078 -1611.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340 2618.0657 3637.9049 5649.2843 6.7506 -92357.1574 3124.6464 0.0000 0.0000 0.0000 -77320.5055 0.0000 -77320.5055 -77320.5055 0.0000 -2762.8266 -2767.1486 369451.9076 -2762.8266 -2767.1486 LINE MINIMIZER BRACKET: DX 0.000307148 3.41276e-05 DU -0.194072 0.00866865 DUDX -1084.13 -52.1643 62.5204 PRESSURE: 3341 -3322.88 -54.7959 -69.9396 -54.7959 -3357 -45.6662 -69.9396 -45.6662 -1608.39 GPRESSURE: 3341 -3326.8 -58.6868 -72.2566 -54.6335 -3362.95 -45.995 -70.2103 -48.7907 -1611.63 ENERGY: 3341 2618.0578 3637.9047 5649.2843 6.7506 -92357.1435 3124.6480 0.0000 0.0000 0.0000 -77320.4981 0.0000 -77320.4981 -77320.4981 0.0000 -2762.7568 -2767.1270 369451.9076 -2762.7568 -2767.1270 LINE MINIMIZER BRACKET: DX 0.000307148 3.41276e-06 DU -0.194072 0.00739631 DUDX -1084.13 -52.1643 -40.7128 PRESSURE: 3342 -3322.95 -54.7882 -69.93 -54.7882 -3357.08 -45.6885 -69.93 -45.6885 -1608.45 GPRESSURE: 3342 -3326.82 -58.6815 -72.2429 -54.6255 -3362.98 -46.0165 -70.198 -48.8078 -1611.65 ENERGY: 3342 2618.0657 3637.9049 5649.2843 6.7506 -92357.1574 3124.6464 0.0000 0.0000 0.0000 -77320.5055 0.0000 -77320.5055 -77320.5055 0.0000 -2762.8266 -2767.1486 369451.9076 -2762.8266 -2767.1486 LINE MINIMIZER REDUCING GRADIENT FROM 2573.3 TO 2.5733 PRESSURE: 3343 -3313.39 -56.253 -68.6683 -56.253 -3346.8 -46.9475 -68.6683 -46.9475 -1600.98 GPRESSURE: 3343 -3323.19 -58.6588 -71.7359 -55.1428 -3361.21 -47.0888 -69.675 -49.8998 -1609.32 ENERGY: 3343 2616.9990 3636.8782 5649.2527 6.7257 -92356.5653 3124.8353 0.0000 0.0000 0.0000 -77321.8744 0.0000 -77321.8744 -77321.8744 0.0000 -2753.7243 -2764.5735 369451.9076 -2753.7243 -2764.5735 PRESSURE: 3344 -3304.37 -57.5862 -67.4165 -57.5862 -3337.16 -48.1741 -67.4165 -48.1741 -1594.01 GPRESSURE: 3344 -3319.54 -58.5134 -71.2562 -55.5406 -3359.52 -48.135 -69.1857 -50.961 -1607.02 ENERGY: 3344 2616.7411 3636.1163 5649.2292 6.7081 -92355.9433 3125.0663 0.0000 0.0000 0.0000 -77322.0824 0.0000 -77322.0824 -77322.0824 0.0000 -2745.1803 -2762.0280 369451.9076 -2745.1803 -2762.0280 PRESSURE: 3345 -3288.04 -60.3606 -64.7575 -60.3606 -3319.58 -50.7329 -64.7575 -50.7329 -1581.61 GPRESSURE: 3345 -3312.29 -58.3476 -70.2202 -56.4615 -3356.21 -50.3298 -68.1266 -53.1788 -1602.48 ENERGY: 3345 2618.6525 3635.3874 5649.2061 6.6949 -92354.5880 3125.6565 0.0000 0.0000 0.0000 -77318.9907 0.0000 -77318.9907 -77318.9907 0.0000 -2729.7431 -2756.9920 369451.9076 -2729.7431 -2756.9920 LINE MINIMIZER BRACKET: DX 0.000721714 0.00144343 DU -0.207969 3.0917 DUDX -1014.7 544.73 3667.59 PRESSURE: 3346 -3307.25 -57.1315 -67.8459 -57.1315 -3340.24 -47.7607 -67.8459 -47.7607 -1596.22 GPRESSURE: 3346 -3320.73 -58.5394 -71.4303 -55.3907 -3360.06 -47.7791 -69.3614 -50.602 -1607.76 ENERGY: 3346 2616.7364 3636.3363 5649.2360 6.7131 -92356.1425 3124.9861 0.0000 0.0000 0.0000 -77322.1347 0.0000 -77322.1347 -77322.1347 0.0000 -2747.9051 -2762.8493 369451.9076 -2747.9051 -2762.8493 LINE MINIMIZER BRACKET: DX 0.000485705 0.000236009 DU -0.260274 0.0523049 DUDX -1014.7 34.6807 544.73 PRESSURE: 3347 -3307.82 -57.037 -67.9469 -57.037 -3340.85 -47.678 -67.9469 -47.678 -1596.66 GPRESSURE: 3347 -3320.94 -58.5442 -71.4795 -55.3578 -3360.14 -47.7085 -69.4109 -50.5303 -1607.89 ENERGY: 3347 2616.7462 3636.3851 5649.2375 6.7142 -92356.1559 3124.9701 0.0000 0.0000 0.0000 -77322.1028 0.0000 -77322.1028 -77322.1028 0.0000 -2748.4448 -2762.9899 369451.9076 -2748.4448 -2762.9899 LINE MINIMIZER BRACKET: DX 4.85705e-05 0.000236009 DU -0.0318585 0.0523049 DUDX -70.3113 34.6807 544.73 PRESSURE: 3348 -3307.31 -57.123 -67.8524 -57.123 -3340.3 -47.7522 -67.8524 -47.7522 -1596.27 GPRESSURE: 3348 -3320.75 -58.5408 -71.4315 -55.3883 -3360.07 -47.7718 -69.3626 -50.5942 -1607.77 ENERGY: 3348 2616.7372 3636.3411 5649.2362 6.7132 -92356.1440 3124.9845 0.0000 0.0000 0.0000 -77322.1318 0.0000 -77322.1318 -77322.1318 0.0000 -2747.9591 -2762.8636 369451.9076 -2747.9591 -2762.8636 LINE MINIMIZER BRACKET: DX 4.85705e-06 0.000236009 DU -0.002833 0.0523049 DUDX 24.2034 34.6807 544.73 PRESSURE: 3349 -3307.25 -57.1315 -67.8459 -57.1315 -3340.24 -47.7607 -67.8459 -47.7607 -1596.22 GPRESSURE: 3349 -3320.73 -58.5394 -71.4303 -55.3907 -3360.06 -47.7791 -69.3614 -50.602 -1607.76 ENERGY: 3349 2616.7364 3636.3363 5649.2360 6.7131 -92356.1425 3124.9861 0.0000 0.0000 0.0000 -77322.1347 0.0000 -77322.1347 -77322.1347 0.0000 -2747.9051 -2762.8493 369451.9076 -2747.9051 -2762.8493 LINE MINIMIZER REDUCING GRADIENT FROM 2784.32 TO 2.78432 PRESSURE: 3350 -3311.52 -57.9211 -69.2167 -57.9211 -3345.38 -47.5571 -69.2167 -47.5571 -1600.59 GPRESSURE: 3350 -3321.18 -58.3021 -72.1633 -56.203 -3360.74 -48.3517 -70.4508 -50.3822 -1608.74 TIMING: 3350 CPU: 465.578, 0.135441/step Wall: 465.578, 0.135441/step, 0.0244546 hours remaining, 2583.730469 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: 3350 2618.3471 3635.9000 5649.1922 6.6988 -92358.9020 3125.2980 0.0000 0.0000 0.0000 -77323.4659 0.0000 -77323.4659 -77323.4659 0.0000 -2752.4927 -2763.5573 369451.9076 -2752.4927 -2763.5573 PRESSURE: 3351 -3316.42 -58.6637 -70.5403 -58.6637 -3351.2 -47.35 -70.5403 -47.35 -1605.48 GPRESSURE: 3351 -3321.69 -58.0414 -72.8729 -56.993 -3361.53 -48.9144 -71.5148 -50.1453 -1609.75 ENERGY: 3351 2620.7143 3635.7277 5649.1561 6.6880 -92361.6630 3125.6512 0.0000 0.0000 0.0000 -77323.7257 0.0000 -77323.7257 -77323.7257 0.0000 -2757.7016 -2764.3221 369451.9076 -2757.7016 -2764.3221 PRESSURE: 3352 -3328.18 -59.9823 -73.1484 -59.9823 -3364.74 -46.9559 -73.1484 -46.9559 -1617.14 GPRESSURE: 3352 -3322.9 -57.4248 -74.3129 -58.4784 -3363.24 -50.0248 -73.6801 -49.6757 -1612.07 ENERGY: 3352 2627.7238 3636.1752 5649.1072 6.6768 -92367.2249 3126.4827 0.0000 0.0000 0.0000 -77321.0593 0.0000 -77321.0593 -77321.0593 0.0000 -2770.0199 -2766.0701 369451.9076 -2770.0199 -2766.0701 LINE MINIMIZER BRACKET: DX 0.000669979 0.00133996 DU -0.259736 2.6664 DUDX -1197.8 390.724 3576.76 PRESSURE: 3353 -3315.16 -58.4704 -70.1945 -58.4704 -3349.67 -47.4026 -70.1945 -47.4026 -1604.19 GPRESSURE: 3353 -3321.59 -58.0977 -72.6805 -56.7867 -3361.32 -48.7747 -71.2322 -50.2054 -1609.48 ENERGY: 3353 2620.0490 3635.7462 5649.1645 6.6904 -92360.9717 3125.5587 0.0000 0.0000 0.0000 -77323.7631 0.0000 -77323.7631 -77323.7631 0.0000 -2756.3378 -2764.1271 369451.9076 -2756.3378 -2764.1271 LINE MINIMIZER BRACKET: DX 0.000501829 0.00016815 DU -0.297175 0.0374387 DUDX -1197.8 -8.21928 390.724 PRESSURE: 3354 -3315.27 -58.4964 -70.2276 -58.4964 -3349.81 -47.3964 -70.2276 -47.3964 -1604.3 GPRESSURE: 3354 -3321.59 -58.0989 -72.6979 -56.8145 -3361.33 -48.7884 -71.2585 -50.1984 -1609.5 ENERGY: 3354 2620.1134 3635.7436 5649.1636 6.6901 -92361.0317 3125.5678 0.0000 0.0000 0.0000 -77323.7533 0.0000 -77323.7533 -77323.7533 0.0000 -2756.4628 -2764.1365 369451.9076 -2756.4628 -2764.1365 LINE MINIMIZER BRACKET: DX 0.000501829 1.6815e-05 DU -0.297175 0.00985014 DUDX -1197.8 -8.21928 31.7015 PRESSURE: 3355 -3315.17 -58.4731 -70.1972 -58.4731 -3349.69 -47.4014 -70.1972 -47.4014 -1604.2 GPRESSURE: 3355 -3321.59 -58.0979 -72.6816 -56.7897 -3361.32 -48.7753 -71.2342 -50.204 -1609.48 ENERGY: 3355 2620.0554 3635.7459 5649.1644 6.6903 -92360.9795 3125.5596 0.0000 0.0000 0.0000 -77323.7639 0.0000 -77323.7639 -77323.7639 0.0000 -2756.3521 -2764.1299 369451.9076 -2756.3521 -2764.1299 LINE MINIMIZER BRACKET: DX 1.6815e-06 1.51335e-05 DU -0.000780317 0.0106305 DUDX -8.21928 -4.23075 31.7015 PRESSURE: 3356 -3315.18 -58.4778 -70.1986 -58.4778 -3349.7 -47.4006 -70.1986 -47.4006 -1604.21 GPRESSURE: 3356 -3321.59 -58.1002 -72.6815 -56.7945 -3361.32 -48.7765 -71.2349 -50.2031 -1609.49 ENERGY: 3356 2620.0612 3635.7456 5649.1643 6.6903 -92360.9863 3125.5604 0.0000 0.0000 0.0000 -77323.7644 0.0000 -77323.7644 -77323.7644 0.0000 -2756.3649 -2764.1322 369451.9076 -2756.3649 -2764.1322 LINE MINIMIZER BRACKET: DX 1.51335e-06 1.36202e-05 DU -0.000546299 0.0111768 DUDX -4.23075 -0.646627 31.7015 LINE MINIMIZER REDUCING GRADIENT FROM 2895.94 TO 2.89594 PRESSURE: 3357 -3322.28 -59.6616 -70.0387 -59.6616 -3361.26 -45.2315 -70.0387 -45.2315 -1608.64 GPRESSURE: 3357 -3322.42 -58.459 -71.4844 -58.292 -3363.45 -46.4578 -70.2848 -47.4732 -1608.7 ENERGY: 3357 2621.1668 3635.3172 5649.1383 6.6839 -92363.2663 3125.8008 0.0000 0.0000 0.0000 -77325.1593 0.0000 -77325.1593 -77325.1593 0.0000 -2764.0570 -2764.8563 369451.9076 -2764.0570 -2764.8563 PRESSURE: 3358 -3330.11 -60.8486 -69.8516 -60.8486 -3373.46 -43.0723 -69.8516 -43.0723 -1613.76 GPRESSURE: 3358 -3323.38 -58.8393 -70.2797 -59.8083 -3365.62 -44.1447 -69.3319 -44.7445 -1608.08 ENERGY: 3358 2622.9095 3635.1242 5649.1189 6.6789 -92365.6273 3126.0792 0.0000 0.0000 0.0000 -77325.7167 0.0000 -77325.7167 -77325.7167 0.0000 -2772.4435 -2765.6918 369451.9076 -2772.4435 -2765.6918 PRESSURE: 3359 -3347.93 -63.0794 -69.4558 -63.0794 -3399.87 -38.6923 -69.4558 -38.6923 -1625.65 GPRESSURE: 3359 -3325.59 -59.5016 -67.9222 -62.7337 -3370.19 -39.4455 -67.4733 -39.2044 -1606.91 ENERGY: 3359 2628.3091 3635.4455 5649.0996 6.6729 -92370.4515 3126.7519 0.0000 0.0000 0.0000 -77324.1724 0.0000 -77324.1724 -77324.1724 0.0000 -2791.1507 -2767.5607 369451.9076 -2791.1507 -2767.5607 LINE MINIMIZER BRACKET: DX 0.000655026 0.00131005 DU -0.557363 1.54424 DUDX -1511.22 -125.181 2655.45 PRESSURE: 3360 -3331.76 -61.0627 -69.8158 -61.0627 -3375.99 -42.6382 -69.8158 -42.6382 -1614.84 GPRESSURE: 3360 -3323.58 -58.8948 -70.0422 -60.0883 -3366.07 -43.6791 -69.1453 -44.1954 -1607.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360 2623.3345 3635.1139 5649.1157 6.6780 -92366.1022 3126.1395 0.0000 0.0000 0.0000 -77325.7206 0.0000 -77325.7206 -77325.7206 0.0000 -2774.1968 -2765.8653 369451.9076 -2774.1968 -2765.8653 LINE MINIMIZER BRACKET: DX 0.000131005 0.00117905 DU -0.00389951 1.54814 DUDX -125.181 152.405 2655.45 PRESSURE: 3361 -3331.05 -60.976 -69.832 -60.976 -3374.91 -42.8234 -69.832 -42.8234 -1614.39 GPRESSURE: 3361 -3323.48 -58.8736 -70.143 -59.9742 -3365.86 -43.8769 -69.2246 -44.4287 -1608.01 ENERGY: 3361 2623.1536 3635.1170 5649.1170 6.6784 -92365.8940 3126.1141 0.0000 0.0000 0.0000 -77325.7139 0.0000 -77325.7139 -77325.7139 0.0000 -2773.4504 -2765.7821 369451.9076 -2773.4504 -2765.7821 LINE MINIMIZER BRACKET: DX 5.47997e-05 0.00117905 DU -0.00670989 1.54814 DUDX 36.2751 152.405 2655.45 PRESSURE: 3362 -3331.76 -61.0627 -69.8158 -61.0627 -3375.99 -42.6382 -69.8158 -42.6382 -1614.84 GPRESSURE: 3362 -3323.58 -58.8948 -70.0422 -60.0883 -3366.07 -43.6791 -69.1453 -44.1954 -1607.95 ENERGY: 3362 2623.3345 3635.1139 5649.1157 6.6780 -92366.1023 3126.1395 0.0000 0.0000 0.0000 -77325.7206 0.0000 -77325.7206 -77325.7206 0.0000 -2774.1968 -2765.8653 369451.9076 -2774.1968 -2765.8653 LINE MINIMIZER REDUCING GRADIENT FROM 2741.27 TO 2.74127 PRESSURE: 3363 -3332.22 -58.6845 -68.4083 -58.6845 -3372.42 -44.0553 -68.4083 -44.0553 -1616.38 GPRESSURE: 3363 -3324.88 -56.5524 -69.1228 -58.1708 -3365.14 -44.5827 -68.8491 -45.4611 -1611.22 ENERGY: 3363 2621.4173 3634.2461 5649.1009 6.6820 -92364.8641 3126.3424 0.0000 0.0000 0.0000 -77327.0752 0.0000 -77327.0752 -77327.0752 0.0000 -2773.6725 -2767.0808 369451.9076 -2773.6725 -2767.0808 PRESSURE: 3364 -3333.3 -56.3085 -67.0164 -56.3085 -3369.42 -45.4796 -67.0164 -45.4796 -1618.38 GPRESSURE: 3364 -3326.21 -54.2259 -68.2321 -56.2645 -3364.21 -45.4919 -68.5824 -46.7287 -1614.45 ENERGY: 3364 2620.2149 3633.6191 5649.0939 6.6920 -92363.5653 3126.5818 0.0000 0.0000 0.0000 -77327.3636 0.0000 -77327.3636 -77327.3636 0.0000 -2773.7001 -2768.2863 369451.9076 -2773.7001 -2768.2863 PRESSURE: 3365 -3337.49 -51.4921 -64.121 -51.4921 -3365.45 -48.4009 -64.121 -48.4009 -1624.2 GPRESSURE: 3365 -3329.1 -49.5544 -66.3784 -52.427 -3362.67 -47.3759 -67.9934 -49.3188 -1621.17 ENERGY: 3365 2619.9539 3633.0875 5649.1033 6.7301 -92361.0769 3127.1719 0.0000 0.0000 0.0000 -77325.0301 0.0000 -77325.0301 -77325.0301 0.0000 -2775.7146 -2770.9783 369451.9076 -2775.7146 -2770.9783 LINE MINIMIZER BRACKET: DX 0.000648258 0.00129652 DU -0.288347 2.33349 DUDX -1206.09 330.326 3407.01 PRESSURE: 3366 -3333.02 -56.8062 -67.3324 -56.8062 -3370.02 -45.1598 -67.3324 -45.1598 -1617.93 GPRESSURE: 3366 -3325.92 -54.7117 -68.4388 -56.6616 -3364.41 -45.2819 -68.6568 -46.4413 -1613.77 ENERGY: 3366 2620.4112 3633.7326 5649.0948 6.6894 -92363.8544 3126.5277 0.0000 0.0000 0.0000 -77327.3989 0.0000 -77327.3989 -77327.3989 0.0000 -2773.6557 -2768.0377 369451.9076 -2773.6557 -2768.0377 LINE MINIMIZER BRACKET: DX 0.000510128 0.00013813 DU -0.323644 0.0352978 DUDX -1206.09 2.84735 330.326 PRESSURE: 3367 -3332.91 -57 -67.4538 -57 -3370.21 -45.0438 -67.4538 -45.0438 -1617.75 GPRESSURE: 3367 -3325.8 -54.902 -68.5199 -56.818 -3364.45 -45.2072 -68.6892 -46.3382 -1613.51 ENERGY: 3367 2620.4919 3633.7772 5649.0952 6.6884 -92363.9379 3126.5081 0.0000 0.0000 0.0000 -77327.3771 0.0000 -77327.3771 -77327.3771 0.0000 -2773.6219 -2767.9221 369451.9076 -2773.6219 -2767.9221 LINE MINIMIZER BRACKET: DX 5.10128e-05 0.00013813 DU -0.021791 0.0352978 DUDX -118.09 2.84735 330.326 PRESSURE: 3368 -3333.01 -56.8269 -67.3419 -56.8269 -3370.04 -45.1469 -67.3419 -45.1469 -1617.91 GPRESSURE: 3368 -3325.91 -54.7322 -68.4443 -56.6787 -3364.42 -45.273 -68.6573 -46.4296 -1613.75 ENERGY: 3368 2620.4190 3633.7370 5649.0948 6.6893 -92363.8611 3126.5257 0.0000 0.0000 0.0000 -77327.3954 0.0000 -77327.3954 -77327.3954 0.0000 -2773.6504 -2768.0245 369451.9076 -2773.6504 -2768.0245 LINE MINIMIZER BRACKET: DX 5.10128e-06 0.00013813 DU -0.00353356 0.0352978 DUDX -9.26475 2.84735 330.326 PRESSURE: 3369 -3333.02 -56.8066 -67.333 -56.8066 -3370.02 -45.1582 -67.333 -45.1582 -1617.92 GPRESSURE: 3369 -3325.92 -54.7122 -68.4389 -56.6617 -3364.41 -45.2806 -68.6566 -46.4398 -1613.77 ENERGY: 3369 2620.4120 3633.7330 5649.0948 6.6893 -92363.8542 3126.5275 0.0000 0.0000 0.0000 -77327.3976 0.0000 -77327.3976 -77327.3976 0.0000 -2773.6542 -2768.0355 369451.9076 -2773.6542 -2768.0355 LINE MINIMIZER BRACKET: DX 5.10128e-07 0.00013813 DU -0.00127621 0.0352978 DUDX 1.64125 2.84735 330.326 PRESSURE: 3370 -3333.02 -56.8062 -67.3324 -56.8062 -3370.02 -45.1598 -67.3324 -45.1598 -1617.93 GPRESSURE: 3370 -3325.92 -54.7117 -68.4388 -56.6616 -3364.41 -45.2819 -68.6568 -46.4413 -1613.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370 2620.4112 3633.7326 5649.0948 6.6894 -92363.8544 3126.5277 0.0000 0.0000 0.0000 -77327.3989 0.0000 -77327.3989 -77327.3989 0.0000 -2773.6557 -2768.0377 369451.9076 -2773.6557 -2768.0377 LINE MINIMIZER REDUCING GRADIENT FROM 2963.55 TO 2.96355 PRESSURE: 3371 -3338.25 -58.418 -69.3551 -58.418 -3371.49 -45.4229 -69.3551 -45.4229 -1617.25 GPRESSURE: 3371 -3332.11 -56.8814 -70.4804 -58.6643 -3367.65 -45.3898 -71.1103 -46.8503 -1614.97 ENERGY: 3371 2618.9877 3633.8986 5649.0839 6.7135 -92363.9461 3126.5978 0.0000 0.0000 0.0000 -77328.6645 0.0000 -77328.6645 -77328.6645 0.0000 -2775.6618 -2771.5776 369451.9076 -2775.6618 -2771.5776 PRESSURE: 3372 -3344.29 -60.0326 -71.3553 -60.0326 -3373.7 -45.6601 -71.3553 -45.6601 -1617.24 GPRESSURE: 3372 -3338.51 -59.0663 -72.5068 -60.6794 -3371.06 -45.4671 -73.5532 -47.2244 -1616.32 ENERGY: 3372 2618.4760 3634.3199 5649.0816 6.7451 -92364.1244 3126.7040 0.0000 0.0000 0.0000 -77328.7977 0.0000 -77328.7977 -77328.7977 0.0000 -2778.4099 -2775.2951 369451.9076 -2778.4099 -2775.2951 PRESSURE: 3373 -3358.32 -63.0898 -75.2018 -63.0898 -3379.9 -46.2546 -75.2018 -46.2546 -1618.94 GPRESSURE: 3373 -3351.47 -63.2871 -76.4641 -64.5661 -3377.93 -45.7173 -78.3409 -48.0579 -1619.17 ENERGY: 3373 2620.1910 3635.9284 5649.1023 6.8312 -92364.3472 3127.0268 0.0000 0.0000 0.0000 -77325.2674 0.0000 -77325.2674 -77325.2674 0.0000 -2785.7189 -2782.8574 369451.9076 -2785.7189 -2782.8574 LINE MINIMIZER BRACKET: DX 0.000632571 0.00126514 DU -0.133201 3.53029 DUDX -1055.95 853.052 4680.52 PRESSURE: 3374 -3341.78 -59.3881 -70.5459 -59.3881 -3372.72 -45.5602 -70.5459 -45.5602 -1617.16 GPRESSURE: 3374 -3335.93 -58.1915 -71.6872 -59.8763 -3369.67 -45.431 -72.5645 -47.07 -1615.76 ENERGY: 3374 2618.5717 3634.1203 5649.0815 6.7315 -92364.0445 3126.6571 0.0000 0.0000 0.0000 -77328.8824 0.0000 -77328.8824 -77328.8824 0.0000 -2777.2209 -2773.7849 369451.9076 -2777.2209 -2773.7849 LINE MINIMIZER BRACKET: DX 0.000378902 0.000253669 DU -0.217891 0.0846896 DUDX -1055.95 87.4853 853.052 PRESSURE: 3375 -3341.41 -59.2924 -70.4277 -59.2924 -3372.58 -45.5447 -70.4277 -45.5447 -1617.16 GPRESSURE: 3375 -3335.54 -58.0618 -71.5673 -59.756 -3369.46 -45.4252 -72.4196 -47.0468 -1615.68 ENERGY: 3375 2618.5985 3634.0940 5649.0816 6.7296 -92364.0315 3126.6506 0.0000 0.0000 0.0000 -77328.8771 0.0000 -77328.8771 -77328.8771 0.0000 -2777.0511 -2773.5596 369451.9076 -2777.0511 -2773.5596 LINE MINIMIZER BRACKET: DX 3.78902e-05 0.000253669 DU -0.00530299 0.0846896 DUDX -26.9894 87.4853 853.052 PRESSURE: 3376 -3341.71 -59.3667 -70.5209 -59.3667 -3372.69 -45.5595 -70.5209 -45.5595 -1617.16 GPRESSURE: 3376 -3335.85 -58.1637 -71.6617 -59.8501 -3369.62 -45.4319 -72.5344 -47.0673 -1615.75 ENERGY: 3376 2618.5766 3634.1152 5649.0815 6.7312 -92364.0423 3126.6558 0.0000 0.0000 0.0000 -77328.8820 0.0000 -77328.8820 -77328.8820 0.0000 -2777.1884 -2773.7420 369451.9076 -2777.1884 -2773.7420 LINE MINIMIZER BRACKET: DX 7.28721e-06 0.000253669 DU -0.000385999 0.0846896 DUDX 65.4064 87.4853 853.052 PRESSURE: 3377 -3341.78 -59.3881 -70.5459 -59.3881 -3372.72 -45.5602 -70.5459 -45.5602 -1617.16 GPRESSURE: 3377 -3335.93 -58.1915 -71.6872 -59.8763 -3369.67 -45.431 -72.5645 -47.07 -1615.76 ENERGY: 3377 2618.5717 3634.1203 5649.0815 6.7315 -92364.0445 3126.6571 0.0000 0.0000 0.0000 -77328.8824 0.0000 -77328.8824 -77328.8824 0.0000 -2777.2209 -2773.7849 369451.9076 -2777.2209 -2773.7849 LINE MINIMIZER REDUCING GRADIENT FROM 3244.99 TO 3.24499 PRESSURE: 3378 -3342.02 -59.4938 -69.8135 -59.4938 -3376.11 -44.3727 -69.8135 -44.3727 -1620.34 GPRESSURE: 3378 -3333.11 -59.0866 -69.6956 -60.436 -3367.99 -44.0698 -70.7245 -45.8226 -1617.02 ENERGY: 3378 2619.4330 3635.0056 5649.0605 6.7491 -92367.4670 3126.8157 0.0000 0.0000 0.0000 -77330.4031 0.0000 -77330.4031 -77330.4031 0.0000 -2779.4896 -2772.7048 369451.9076 -2779.4896 -2772.7048 PRESSURE: 3379 -3342.75 -59.5335 -69.0317 -59.5335 -3380 -43.2354 -69.0317 -43.2354 -1623.98 GPRESSURE: 3379 -3330.11 -59.9224 -67.6762 -60.9402 -3366.16 -42.7465 -68.8477 -44.6065 -1618.15 ENERGY: 3379 2621.0182 3636.1400 5649.0463 6.7698 -92370.6974 3127.0101 0.0000 0.0000 0.0000 -77330.7130 0.0000 -77330.7130 -77330.7130 0.0000 -2782.2449 -2771.4705 369451.9076 -2782.2449 -2771.4705 PRESSURE: 3380 -3346.74 -59.5647 -67.4539 -59.5647 -3390.06 -41.0597 -67.4539 -41.0597 -1633.47 GPRESSURE: 3380 -3324.6 -61.5669 -63.6699 -61.9199 -3362.85 -40.1428 -65.132 -42.2221 -1620.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380 2626.3667 3639.1566 5649.0381 6.8202 -92377.4195 3127.5093 0.0000 0.0000 0.0000 -77328.5285 0.0000 -77328.5285 -77328.5285 0.0000 -2790.0909 -2769.4262 369451.9076 -2790.0909 -2769.4262 LINE MINIMIZER BRACKET: DX 0.000590378 0.00118076 DU -0.309885 2.18448 DUDX -1547.15 154.356 3573.47 PRESSURE: 3381 -3342.6 -59.531 -69.1166 -59.531 -3379.55 -43.3773 -69.1166 -43.3773 -1623.56 GPRESSURE: 3381 -3330.42 -59.8283 -67.902 -60.8846 -3366.39 -42.9104 -69.0572 -44.7596 -1618.04 ENERGY: 3381 2620.8016 3635.9986 5649.0475 6.7673 -92370.3364 3126.9862 0.0000 0.0000 0.0000 -77330.7352 0.0000 -77330.7352 -77330.7352 0.0000 -2781.9036 -2771.6145 369451.9076 -2781.9036 -2771.6145 LINE MINIMIZER BRACKET: DX 0.000523297 6.70804e-05 DU -0.332044 0.0221592 DUDX -1547.15 -39.1616 154.356 PRESSURE: 3382 -3342.62 -59.5349 -69.1096 -59.5349 -3379.59 -43.3615 -69.1096 -43.3615 -1623.6 GPRESSURE: 3382 -3330.39 -59.8411 -67.8809 -60.8942 -3366.36 -42.8925 -69.0379 -44.7423 -1618.05 ENERGY: 3382 2620.8228 3636.0126 5649.0474 6.7675 -92370.3724 3126.9886 0.0000 0.0000 0.0000 -77330.7334 0.0000 -77330.7334 -77330.7334 0.0000 -2781.9372 -2771.6001 369451.9076 -2781.9372 -2771.6001 LINE MINIMIZER BRACKET: DX 0.000523297 6.70804e-06 DU -0.332044 0.00176928 DUDX -1547.15 -39.1616 -19.8406 PRESSURE: 3383 -3342.6 -59.531 -69.1166 -59.531 -3379.55 -43.3773 -69.1166 -43.3773 -1623.56 GPRESSURE: 3383 -3330.42 -59.8283 -67.902 -60.8846 -3366.39 -42.9104 -69.0572 -44.7596 -1618.04 ENERGY: 3383 2620.8016 3635.9986 5649.0475 6.7673 -92370.3364 3126.9862 0.0000 0.0000 0.0000 -77330.7352 0.0000 -77330.7352 -77330.7352 0.0000 -2781.9036 -2771.6145 369451.9076 -2781.9036 -2771.6145 LINE MINIMIZER REDUCING GRADIENT FROM 2863.24 TO 2.86324 PRESSURE: 3384 -3343.06 -57.4991 -68.9462 -57.4991 -3378.86 -44.2603 -68.9462 -44.2603 -1623.67 GPRESSURE: 3384 -3330.98 -58.4734 -67.0791 -59.4068 -3366.18 -43.4247 -68.1165 -45.4777 -1617.87 ENERGY: 3384 2621.3630 3636.7103 5649.0044 6.7550 -92372.8546 3126.9171 0.0000 0.0000 0.0000 -77332.1049 0.0000 -77332.1049 -77332.1049 0.0000 -2781.8621 -2771.6756 369451.9076 -2781.8621 -2771.6756 PRESSURE: 3385 -3344.11 -55.4863 -68.6987 -55.4863 -3378.85 -45.203 -68.6987 -45.203 -1624.43 GPRESSURE: 3385 -3331.55 -57.1357 -66.1945 -57.9482 -3366.1 -43.9853 -67.1146 -46.2446 -1617.89 ENERGY: 3385 2622.5070 3637.6445 5648.9671 6.7448 -92375.4322 3126.8763 0.0000 0.0000 0.0000 -77332.6926 0.0000 -77332.6926 -77332.6926 0.0000 -2782.4622 -2771.8470 369451.9076 -2782.4622 -2771.8470 PRESSURE: 3386 -3348.2 -51.4042 -68.2053 -51.4042 -3380.71 -47.0343 -68.2053 -47.0343 -1627.51 GPRESSURE: 3386 -3333.03 -54.4286 -64.4611 -54.996 -3366.22 -45.0291 -65.1529 -47.6885 -1617.98 ENERGY: 3386 2626.5466 3640.1804 5648.9103 6.7305 -92380.6570 3126.8820 0.0000 0.0000 0.0000 -77331.4072 0.0000 -77331.4072 -77331.4072 0.0000 -2785.4729 -2772.4129 369451.9076 -2785.4729 -2772.4129 LINE MINIMIZER BRACKET: DX 0.000635414 0.00127083 DU -0.587717 1.28542 DUDX -1561.19 -256.772 2362.07 PRESSURE: 3387 -3344.42 -55.0926 -68.6452 -55.0926 -3378.97 -45.372 -68.6452 -45.372 -1624.65 GPRESSURE: 3387 -3331.7 -56.8804 -66.0139 -57.6678 -3366.14 -44.0771 -66.91 -46.3772 -1617.89 ENERGY: 3387 2622.8096 3637.8607 5648.9603 6.7430 -92375.9747 3126.8715 0.0000 0.0000 0.0000 -77332.7296 0.0000 -77332.7296 -77332.7296 0.0000 -2782.6758 -2771.9099 369451.9076 -2782.6758 -2771.9099 LINE MINIMIZER BRACKET: DX 0.000128647 0.00114218 DU -0.037011 1.32243 DUDX -256.772 7.69375 2362.07 PRESSURE: 3388 -3344.38 -55.134 -68.65 -55.134 -3378.97 -45.3547 -68.65 -45.3547 -1624.62 GPRESSURE: 3388 -3331.69 -56.9076 -66.0309 -57.6979 -3366.15 -44.0675 -66.9299 -46.3633 -1617.88 ENERGY: 3388 2622.7783 3637.8386 5648.9610 6.7431 -92375.9244 3126.8719 0.0000 0.0000 0.0000 -77332.7314 0.0000 -77332.7314 -77332.7314 0.0000 -2782.6575 -2771.9074 369451.9076 -2782.6575 -2771.9074 LINE MINIMIZER BRACKET: DX 0.000115782 1.28647e-05 DU -0.0388341 0.00182307 DUDX -256.772 -18.7226 7.69375 PRESSURE: 3389 -3344.39 -55.1265 -68.6495 -55.1265 -3378.97 -45.3552 -68.6495 -45.3552 -1624.62 GPRESSURE: 3389 -3331.69 -56.9017 -66.0292 -57.6916 -3366.15 -44.0674 -66.9279 -46.3635 -1617.88 ENERGY: 3389 2622.7814 3637.8408 5648.9609 6.7431 -92375.9291 3126.8719 0.0000 0.0000 0.0000 -77332.7310 0.0000 -77332.7310 -77332.7310 0.0000 -2782.6591 -2771.9075 369451.9076 -2782.6591 -2771.9075 LINE MINIMIZER BRACKET: DX 0.000115782 1.28647e-06 DU -0.0388341 0.000434612 DUDX -256.772 -18.7226 -16.0854 PRESSURE: 3390 -3344.38 -55.134 -68.65 -55.134 -3378.97 -45.3547 -68.65 -45.3547 -1624.62 GPRESSURE: 3390 -3331.69 -56.9076 -66.0309 -57.6979 -3366.15 -44.0675 -66.9299 -46.3633 -1617.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390 2622.7783 3637.8386 5648.9610 6.7431 -92375.9244 3126.8719 0.0000 0.0000 0.0000 -77332.7314 0.0000 -77332.7314 -77332.7314 0.0000 -2782.6575 -2771.9074 369451.9076 -2782.6575 -2771.9074 LINE MINIMIZER REDUCING GRADIENT FROM 3515.4 TO 3.5154 PRESSURE: 3391 -3333.61 -57.7356 -69.1643 -57.7356 -3362.22 -43.2667 -69.1643 -43.2667 -1614.42 GPRESSURE: 3391 -3328.34 -59.0052 -67.3572 -59.4513 -3360.59 -41.7074 -68.9234 -43.8956 -1612.3 ENERGY: 3391 2620.7738 3637.9396 5648.9102 6.7181 -92374.7208 3126.2461 0.0000 0.0000 0.0000 -77334.1328 0.0000 -77334.1328 -77334.1328 0.0000 -2770.0842 -2767.0738 369451.9076 -2770.0842 -2767.0738 PRESSURE: 3392 -3323.68 -60.3098 -69.5425 -60.3098 -3346.3 -41.2005 -69.5425 -41.2005 -1604.99 GPRESSURE: 3392 -3325.17 -61.0831 -68.5733 -61.1901 -3355.19 -39.3558 -70.8062 -41.4306 -1606.89 ENERGY: 3392 2619.6309 3638.3187 5648.8692 6.7000 -92373.6063 3125.6562 0.0000 0.0000 0.0000 -77334.4313 0.0000 -77334.4313 -77334.4313 0.0000 -2758.3266 -2762.4167 369451.9076 -2758.3266 -2762.4167 PRESSURE: 3393 -3305.93 -65.4811 -70.3266 -65.4811 -3316.81 -37.1579 -70.3266 -37.1579 -1587.93 GPRESSURE: 3393 -3318.88 -65.2801 -71.0912 -64.7068 -3344.79 -34.6943 -74.6625 -36.5391 -1596.09 ENERGY: 3393 2619.9319 3639.9122 5648.8164 6.6841 -92371.2949 3124.5876 0.0000 0.0000 0.0000 -77331.3626 0.0000 -77331.3626 -77331.3626 0.0000 -2736.8901 -2753.2534 369451.9076 -2736.8901 -2753.2534 LINE MINIMIZER BRACKET: DX 0.000564357 0.00112871 DU -0.298503 3.06876 DUDX -1436.1 645.548 4822.44 PRESSURE: 3394 -3326.36 -59.6179 -69.4385 -59.6179 -3350.59 -41.7606 -69.4385 -41.7606 -1607.52 GPRESSURE: 3394 -3326.06 -60.5285 -68.2349 -60.7242 -3356.65 -39.996 -70.2879 -42.1024 -1608.37 ENERGY: 3394 2619.8591 3638.1868 5648.8795 6.7043 -92373.9167 3125.8147 0.0000 0.0000 0.0000 -77334.4722 0.0000 -77334.4722 -77334.4722 0.0000 -2761.4902 -2763.6926 369451.9076 -2761.4902 -2763.6926 LINE MINIMIZER BRACKET: DX 0.000409258 0.000155099 DU -0.339401 0.0408978 DUDX -1436.1 73.1924 645.548 PRESSURE: 3395 -3327.07 -59.4436 -69.4126 -59.4436 -3351.73 -41.9013 -69.4126 -41.9013 -1608.2 GPRESSURE: 3395 -3326.28 -60.3906 -68.1482 -60.6108 -3357.03 -40.1575 -70.1525 -42.2715 -1608.77 ENERGY: 3395 2619.9302 3638.1555 5648.8823 6.7055 -92373.9972 3125.8570 0.0000 0.0000 0.0000 -77334.4666 0.0000 -77334.4666 -77334.4666 0.0000 -2762.3326 -2764.0289 369451.9076 -2762.3326 -2764.0289 LINE MINIMIZER BRACKET: DX 4.09258e-05 0.000155099 DU -0.00562692 0.0408978 DUDX -77.8131 73.1924 645.548 PRESSURE: 3396 -3326.49 -59.5854 -69.4302 -59.5854 -3350.78 -41.7875 -69.4302 -41.7875 -1607.64 GPRESSURE: 3396 -3326.1 -60.5022 -68.2162 -60.7023 -3356.71 -40.0264 -70.2604 -42.1343 -1608.45 ENERGY: 3396 2619.8712 3638.1813 5648.8800 6.7045 -92373.9331 3125.8220 0.0000 0.0000 0.0000 -77334.4741 0.0000 -77334.4741 -77334.4741 0.0000 -2761.6388 -2763.7535 369451.9076 -2761.6388 -2763.7535 LINE MINIMIZER BRACKET: DX 3.38169e-05 7.10891e-06 DU -0.00751745 0.00189053 DUDX -77.8131 46.9425 73.1924 PRESSURE: 3397 -3326.54 -59.5694 -69.4292 -59.5694 -3350.88 -41.7976 -69.4292 -41.7976 -1607.7 GPRESSURE: 3397 -3326.12 -60.4889 -68.2103 -60.6911 -3356.75 -40.0383 -70.2506 -42.1468 -1608.48 ENERGY: 3397 2619.8769 3638.1787 5648.8802 6.7046 -92373.9407 3125.8255 0.0000 0.0000 0.0000 -77334.4748 0.0000 -77334.4748 -77334.4748 0.0000 -2761.7093 -2763.7823 369451.9076 -2761.7093 -2763.7823 LINE MINIMIZER BRACKET: DX 3.04352e-05 3.38169e-06 DU -0.00814236 0.000624908 DUDX -77.8131 34.4799 46.9425 PRESSURE: 3398 -3326.6 -59.5569 -69.4233 -59.5569 -3350.97 -41.8079 -69.4233 -41.8079 -1607.75 GPRESSURE: 3398 -3326.14 -60.4792 -68.1999 -60.6831 -3356.78 -40.0501 -70.2365 -42.159 -1608.51 ENERGY: 3398 2619.8821 3638.1763 5648.8804 6.7047 -92373.9478 3125.8287 0.0000 0.0000 0.0000 -77334.4755 0.0000 -77334.4755 -77334.4755 0.0000 -2761.7730 -2763.8084 369451.9076 -2761.7730 -2763.8084 LINE MINIMIZER BRACKET: DX 2.73917e-05 3.04352e-06 DU -0.00890012 0.000757763 DUDX -77.8131 23.2598 34.4799 PRESSURE: 3399 -3326.64 -59.5515 -69.4208 -59.5515 -3351.04 -41.8139 -69.4208 -41.8139 -1607.8 GPRESSURE: 3399 -3326.15 -60.4762 -68.1931 -60.6817 -3356.8 -40.0575 -70.2265 -42.167 -1608.54 ENERGY: 3399 2619.8869 3638.1742 5648.8806 6.7048 -92373.9506 3125.8315 0.0000 0.0000 0.0000 -77334.4727 0.0000 -77334.4727 -77334.4727 0.0000 -2761.8267 -2763.8282 369451.9076 -2761.8267 -2763.8282 LINE MINIMIZER BRACKET: DX 2.73917e-06 3.04352e-06 DU -0.00284095 0.000757763 DUDX 13.0874 23.2598 34.4799 PRESSURE: 3400 -3326.6 -59.5569 -69.4233 -59.5569 -3350.97 -41.8079 -69.4233 -41.8079 -1607.75 GPRESSURE: 3400 -3326.14 -60.4792 -68.1999 -60.6831 -3356.78 -40.0501 -70.2365 -42.159 -1608.51 TIMING: 3400 CPU: 472.518, 0.138815/step Wall: 472.518, 0.138815/step, 0.0231358 hours remaining, 2583.984375 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: 3400 2619.8821 3638.1763 5648.8804 6.7047 -92373.9478 3125.8287 0.0000 0.0000 0.0000 -77334.4755 0.0000 -77334.4755 -77334.4755 0.0000 -2761.7730 -2763.8084 369451.9076 -2761.7730 -2763.8084 LINE MINIMIZER REDUCING GRADIENT FROM 2856.66 TO 2.85666 PRESSURE: 3401 -3318.31 -58.6398 -68.0378 -58.6398 -3340.58 -42.1952 -68.0378 -42.1952 -1599.7 GPRESSURE: 3401 -3325.05 -58.6073 -67.7149 -58.4034 -3355.2 -40.1111 -70.3838 -41.9936 -1605.09 ENERGY: 3401 2617.7198 3637.9250 5648.8439 6.6978 -92372.2845 3125.3307 0.0000 0.0000 0.0000 -77335.7673 0.0000 -77335.7673 -77335.7673 0.0000 -2752.8635 -2761.7797 369451.9076 -2752.8635 -2761.7797 PRESSURE: 3402 -3310.66 -57.7303 -66.6097 -57.7303 -3330.78 -42.6428 -66.6097 -42.6428 -1592.2 GPRESSURE: 3402 -3324.04 -56.7549 -67.2036 -56.142 -3353.67 -40.2176 -70.5067 -41.8744 -1601.74 ENERGY: 3402 2616.2827 3637.9070 5648.8142 6.6955 -92370.6218 3124.8612 0.0000 0.0000 0.0000 -77336.0612 0.0000 -77336.0612 -77336.0612 0.0000 -2744.5457 -2759.8148 369451.9076 -2744.5457 -2759.8148 PRESSURE: 3403 -3297.37 -55.9117 -63.6687 -55.9117 -3313.14 -43.4926 -63.6687 -43.4926 -1578.98 GPRESSURE: 3403 -3322.36 -53.0833 -66.1629 -51.662 -3350.97 -40.3643 -70.742 -41.548 -1595.32 ENERGY: 3403 2615.5865 3638.5712 5648.7753 6.7049 -92367.4385 3124.0111 0.0000 0.0000 0.0000 -77333.7895 0.0000 -77333.7895 -77333.7895 0.0000 -2729.8306 -2756.2172 369451.9076 -2729.8306 -2756.2172 LINE MINIMIZER BRACKET: DX 0.000617646 0.00123529 DU -0.293882 2.27176 DUDX -1269.73 319.341 3506.52 PRESSURE: 3404 -3312.11 -57.9358 -66.8993 -57.9358 -3332.67 -42.5691 -66.8993 -42.5691 -1593.65 GPRESSURE: 3404 -3324.2 -57.1492 -67.3071 -56.6174 -3353.94 -40.2129 -70.482 -41.9151 -1602.39 ENERGY: 3404 2616.5131 3637.8919 5648.8196 6.6956 -92370.9304 3124.9532 0.0000 0.0000 0.0000 -77336.0571 0.0000 -77336.0571 -77336.0571 0.0000 -2746.1421 -2760.1782 369451.9076 -2746.1421 -2760.1782 LINE MINIMIZER BRACKET: DX 0.000124027 0.00123529 DU -0.00414987 2.27176 DUDX 0.107598 319.341 3506.52 PRESSURE: 3405 -3310.66 -57.7303 -66.6097 -57.7303 -3330.78 -42.6428 -66.6097 -42.6428 -1592.2 GPRESSURE: 3405 -3324.04 -56.7549 -67.2036 -56.142 -3353.67 -40.2176 -70.5067 -41.8744 -1601.74 ENERGY: 3405 2616.2827 3637.9070 5648.8142 6.6955 -92370.6218 3124.8612 0.0000 0.0000 0.0000 -77336.0612 0.0000 -77336.0612 -77336.0612 0.0000 -2744.5457 -2759.8148 369451.9076 -2744.5457 -2759.8148 LINE MINIMIZER REDUCING GRADIENT FROM 3414.13 TO 3.41413 PRESSURE: 3406 -3309.94 -58.7252 -66.908 -58.7252 -3333.52 -42.1572 -66.908 -42.1572 -1592.7 GPRESSURE: 3406 -3322.48 -57.6689 -67.6299 -56.7431 -3352.85 -39.9904 -70.9826 -41.5241 -1601.14 ENERGY: 3406 2616.9941 3637.7094 5648.7866 6.6981 -92372.4241 3124.7798 0.0000 0.0000 0.0000 -77337.4560 0.0000 -77337.4560 -77337.4560 0.0000 -2745.3877 -2758.8227 369451.9076 -2745.3877 -2758.8227 PRESSURE: 3407 -3310.05 -59.6518 -67.1834 -59.6518 -3336.97 -41.6786 -67.1834 -41.6786 -1593.86 GPRESSURE: 3407 -3321.03 -58.5233 -68.0528 -57.277 -3352.07 -39.7633 -71.4573 -41.1737 -1600.56 ENERGY: 3407 2618.3238 3637.7524 5648.7647 6.7028 -92374.2378 3124.7322 0.0000 0.0000 0.0000 -77337.9620 0.0000 -77337.9620 -77337.9620 0.0000 -2746.9610 -2757.8859 369451.9076 -2746.9610 -2757.8859 PRESSURE: 3408 -3312.68 -61.4494 -67.6405 -61.4494 -3346.28 -40.8064 -67.6405 -40.8064 -1598.24 GPRESSURE: 3408 -3318.42 -60.1776 -68.8758 -58.3021 -3350.84 -39.3992 -72.3843 -40.546 -1599.57 ENERGY: 3408 2622.8476 3638.5600 5648.7378 6.7184 -92377.9943 3124.7439 0.0000 0.0000 0.0000 -77336.3867 0.0000 -77336.3867 -77336.3867 0.0000 -2752.3982 -2756.2783 369451.9076 -2752.3982 -2756.2783 LINE MINIMIZER BRACKET: DX 0.000529213 0.00105843 DU -0.505951 1.57532 DUDX -1763.07 -105.684 3237.06 PRESSURE: 3409 -3310.21 -59.8485 -67.2326 -59.8485 -3337.79 -41.5714 -67.2326 -41.5714 -1594.17 GPRESSURE: 3409 -3320.79 -58.7046 -68.1363 -57.3977 -3351.95 -39.7095 -71.5497 -41.0901 -1600.46 ENERGY: 3409 2618.6641 3637.7899 5648.7610 6.7040 -92374.6275 3124.7268 0.0000 0.0000 0.0000 -77337.9818 0.0000 -77337.9818 -77337.9818 0.0000 -2747.3901 -2757.7326 369451.9076 -2747.3901 -2757.7326 LINE MINIMIZER BRACKET: DX 0.000105843 0.000952584 DU -0.0197724 1.59509 DUDX -105.684 226.707 3237.06 PRESSURE: 3410 -3310.15 -59.793 -67.2205 -59.793 -3337.57 -41.6005 -67.2205 -41.6005 -1594.09 GPRESSURE: 3410 -3320.84 -58.6538 -68.1143 -57.3632 -3351.99 -39.7235 -71.5259 -41.1126 -1600.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410 2618.5683 3637.7787 5648.7620 6.7036 -92374.5196 3124.7281 0.0000 0.0000 0.0000 -77337.9788 0.0000 -77337.9788 -77337.9788 0.0000 -2747.2684 -2757.7731 369451.9076 -2747.2684 -2757.7731 LINE MINIMIZER BRACKET: DX 2.90137e-05 0.000952584 DU -0.00293083 1.59509 DUDX 135.518 226.707 3237.06 PRESSURE: 3411 -3310.21 -59.8485 -67.2326 -59.8485 -3337.79 -41.5714 -67.2326 -41.5714 -1594.17 GPRESSURE: 3411 -3320.79 -58.7046 -68.1363 -57.3977 -3351.95 -39.7095 -71.5497 -41.0901 -1600.46 ENERGY: 3411 2618.6641 3637.7899 5648.7610 6.7040 -92374.6275 3124.7268 0.0000 0.0000 0.0000 -77337.9818 0.0000 -77337.9818 -77337.9818 0.0000 -2747.3901 -2757.7326 369451.9076 -2747.3901 -2757.7326 LINE MINIMIZER REDUCING GRADIENT FROM 2956.06 TO 2.95606 PRESSURE: 3412 -3319.04 -59.584 -68.0032 -59.584 -3348.72 -40.4125 -68.0032 -40.4125 -1603.27 GPRESSURE: 3412 -3322.66 -59.2641 -68.9025 -58.0836 -3354.31 -39.3999 -71.8247 -40.459 -1604.06 ENERGY: 3412 2620.6041 3637.4888 5648.7368 6.7058 -92377.5820 3124.6457 0.0000 0.0000 0.0000 -77339.4007 0.0000 -77339.4007 -77339.4007 0.0000 -2757.0091 -2760.3448 369451.9076 -2757.0091 -2760.3448 PRESSURE: 3413 -3328.52 -59.2787 -68.7708 -59.2787 -3360.22 -39.2962 -68.7708 -39.2962 -1612.79 GPRESSURE: 3413 -3324.6 -59.7896 -69.6871 -58.7326 -3356.66 -39.1211 -72.1243 -39.8609 -1607.58 ENERGY: 3413 2623.0730 3637.3516 5648.7179 6.7101 -92380.5071 3124.5909 0.0000 0.0000 0.0000 -77340.0635 0.0000 -77340.0635 -77340.0635 0.0000 -2767.1771 -2762.9488 369451.9076 -2767.1771 -2762.9488 PRESSURE: 3414 -3349.22 -58.7313 -70.2508 -58.7313 -3384.94 -37.0872 -70.2508 -37.0872 -1633.68 GPRESSURE: 3414 -3328.46 -60.904 -71.2806 -60.0936 -3361.4 -38.5768 -72.743 -38.6629 -1614.87 ENERGY: 3414 2629.6023 3637.5696 5648.6959 6.7259 -92386.3869 3124.5662 0.0000 0.0000 0.0000 -77339.2271 0.0000 -77339.2271 -77339.2271 0.0000 -2789.2807 -2768.2461 369451.9076 -2789.2807 -2768.2461 LINE MINIMIZER BRACKET: DX 0.000582678 0.00116536 DU -0.662802 0.836481 DUDX -1748.64 -537.148 1903.22 PRESSURE: 3415 -3332.75 -59.1398 -69.0974 -59.1398 -3365.33 -38.8117 -69.0974 -38.8117 -1617.12 GPRESSURE: 3415 -3325.43 -60.0039 -70.0289 -59.0028 -3357.69 -38.9942 -72.2582 -39.5952 -1609.18 ENERGY: 3415 2624.2917 3637.3430 5648.7114 6.7127 -92381.7871 3124.5759 0.0000 0.0000 0.0000 -77340.1525 0.0000 -77340.1525 -77340.1525 0.0000 -2771.7357 -2764.0993 369451.9076 -2771.7357 -2764.0993 LINE MINIMIZER BRACKET: DX 0.000249402 0.000915954 DU -0.0889083 0.92539 DUDX -537.148 -16.9387 1903.22 PRESSURE: 3416 -3334.35 -59.0903 -69.2083 -59.0903 -3367.22 -38.6147 -69.2083 -38.6147 -1618.69 GPRESSURE: 3416 -3325.75 -60.0851 -70.1479 -59.104 -3358.06 -38.9284 -72.2986 -39.4782 -1609.72 ENERGY: 3416 2624.7636 3637.3474 5648.7093 6.7137 -92382.2439 3124.5717 0.0000 0.0000 0.0000 -77340.1382 0.0000 -77340.1382 -77340.1382 0.0000 -2773.4226 -2764.5086 369451.9076 -2773.4226 -2764.5086 LINE MINIMIZER BRACKET: DX 0.000249402 9.15954e-05 DU -0.0889083 0.0142105 DUDX -537.148 -16.9387 174.298 PRESSURE: 3417 -3332.92 -59.1386 -69.108 -59.1386 -3365.51 -38.7876 -69.108 -38.7876 -1617.27 GPRESSURE: 3417 -3325.46 -60.0155 -70.0409 -59.0167 -3357.72 -38.9832 -72.2613 -39.5792 -1609.23 ENERGY: 3417 2624.3383 3637.3433 5648.7112 6.7128 -92381.8292 3124.5754 0.0000 0.0000 0.0000 -77340.1483 0.0000 -77340.1483 -77340.1483 0.0000 -2771.9000 -2764.1366 369451.9076 -2771.9000 -2764.1366 LINE MINIMIZER BRACKET: DX 0.000249402 9.15954e-06 DU -0.0889083 0.00414381 DUDX -537.148 -16.9387 2.20358 LINE MINIMIZER REDUCING GRADIENT FROM 3413.14 TO 3.41314 PRESSURE: 3418 -3335.41 -59.9499 -67.8523 -59.9499 -3364.15 -38.8266 -67.8523 -38.8266 -1617.33 GPRESSURE: 3418 -3327.79 -60.6599 -68.4935 -59.6472 -3357.76 -39.131 -69.7891 -39.5594 -1610.29 ENERGY: 3418 2622.7966 3636.1721 5648.6901 6.7149 -92379.9709 3124.0798 0.0000 0.0000 0.0000 -77341.5172 0.0000 -77341.5172 -77341.5172 0.0000 -2772.2943 -2765.2819 369451.9076 -2772.2943 -2765.2819 PRESSURE: 3419 -3338.75 -60.7925 -66.537 -60.7925 -3363.45 -38.8825 -66.537 -38.8825 -1617.99 GPRESSURE: 3419 -3330.35 -61.3371 -66.9041 -60.314 -3357.87 -39.2929 -67.2736 -39.5461 -1611.42 ENERGY: 3419 2621.9453 3635.2202 5648.6755 6.7230 -92378.1772 3123.6177 0.0000 0.0000 0.0000 -77341.9955 0.0000 -77341.9955 -77341.9955 0.0000 -2773.3936 -2766.5456 369451.9076 -2773.3936 -2766.5456 PRESSURE: 3420 -3347.23 -62.3184 -63.856 -62.3184 -3364.1 -39.0437 -63.856 -39.0437 -1621.04 GPRESSURE: 3420 -3335.41 -62.5339 -63.7399 -61.4874 -3358.37 -39.6599 -62.2672 -39.5669 -1613.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420 2622.3173 3633.9743 5648.6655 6.7569 -92374.5514 3122.8015 0.0000 0.0000 0.0000 -77340.0359 0.0000 -77340.0359 -77340.0359 0.0000 -2777.4590 -2769.1808 369451.9076 -2777.4590 -2769.1808 LINE MINIMIZER BRACKET: DX 0.000551818 0.00110364 DU -0.47826 1.95958 DUDX -1725.99 -33.9218 3370.48 PRESSURE: 3421 -3339.49 -60.958 -66.2727 -60.958 -3363.39 -38.8894 -66.2727 -38.8894 -1618.16 GPRESSURE: 3421 -3330.86 -61.4695 -66.5884 -60.445 -3357.9 -39.3201 -66.7736 -39.5382 -1611.63 ENERGY: 3421 2621.8580 3635.0561 5648.6733 6.7254 -92377.8104 3123.5294 0.0000 0.0000 0.0000 -77341.9683 0.0000 -77341.9683 -77341.9683 0.0000 -2773.6814 -2766.7956 369451.9076 -2773.6814 -2766.7956 LINE MINIMIZER BRACKET: DX 0.000551818 0.000110364 DU -0.47826 0.0272506 DUDX -1725.99 -33.9218 305.167 PRESSURE: 3422 -3338.82 -60.808 -66.5119 -60.808 -3363.44 -38.8926 -66.5119 -38.8926 -1618 GPRESSURE: 3422 -3330.4 -61.3496 -66.8744 -60.3257 -3357.87 -39.3049 -67.2258 -39.5547 -1611.44 ENERGY: 3422 2621.9353 3635.2034 5648.6752 6.7232 -92378.1395 3123.6088 0.0000 0.0000 0.0000 -77341.9935 0.0000 -77341.9935 -77341.9935 0.0000 -2773.4201 -2766.5692 369451.9076 -2773.4201 -2766.5692 LINE MINIMIZER BRACKET: DX 0.000551818 1.10364e-05 DU -0.47826 0.00204109 DUDX -1725.99 -33.9218 -0.0575354 PRESSURE: 3423 -3338.75 -60.7925 -66.537 -60.7925 -3363.45 -38.8825 -66.537 -38.8825 -1617.99 GPRESSURE: 3423 -3330.35 -61.3371 -66.9041 -60.314 -3357.87 -39.2929 -67.2736 -39.5461 -1611.42 ENERGY: 3423 2621.9453 3635.2202 5648.6755 6.7230 -92378.1772 3123.6177 0.0000 0.0000 0.0000 -77341.9955 0.0000 -77341.9955 -77341.9955 0.0000 -2773.3936 -2766.5456 369451.9076 -2773.3936 -2766.5456 LINE MINIMIZER REDUCING GRADIENT FROM 3632.49 TO 3.63249 PRESSURE: 3424 -3338.32 -63.8237 -67.0486 -63.8237 -3361.82 -37.9042 -67.0486 -37.9042 -1614.5 GPRESSURE: 3424 -3333.16 -63.825 -66.4829 -62.8976 -3358.02 -38.19 -65.9654 -38.6538 -1611.74 ENERGY: 3424 2619.7144 3634.1501 5648.6639 6.7266 -92375.8292 3123.2874 0.0000 0.0000 0.0000 -77343.2866 0.0000 -77343.2866 -77343.2866 0.0000 -2771.5498 -2767.6417 369451.9076 -2771.5498 -2767.6417 PRESSURE: 3425 -3338.73 -66.8863 -67.5587 -66.8863 -3360.95 -37.003 -67.5587 -37.003 -1611.7 GPRESSURE: 3425 -3336.14 -66.3399 -66.0787 -65.5184 -3358.31 -37.1629 -64.6791 -37.8354 -1612.17 ENERGY: 3425 2618.3406 3633.3230 5648.6597 6.7353 -92373.5546 3122.9966 0.0000 0.0000 0.0000 -77343.4994 0.0000 -77343.4994 -77343.4994 0.0000 -2770.4634 -2768.8727 369451.9076 -2770.4634 -2768.8727 PRESSURE: 3426 -3342.04 -73.0012 -68.5611 -73.0012 -3361.45 -35.1176 -68.5611 -35.1176 -1608.16 GPRESSURE: 3426 -3342.6 -71.3448 -65.3213 -70.738 -3359.24 -35.0334 -62.1458 -36.1095 -1613.32 ENERGY: 3426 2618.1678 3632.3978 5648.6730 6.7679 -92369.2195 3122.5433 0.0000 0.0000 0.0000 -77340.6697 0.0000 -77340.6697 -77340.6697 0.0000 -2770.5505 -2771.7208 369451.9076 -2770.5505 -2771.7208 LINE MINIMIZER BRACKET: DX 0.000533898 0.0010678 DU -0.212729 2.8297 DUDX -1526.67 584.634 4831.03 PRESSURE: 3427 -3338.56 -65.9733 -67.4099 -65.9733 -3361.15 -37.2677 -67.4099 -37.2677 -1612.45 GPRESSURE: 3427 -3335.27 -65.5897 -66.1992 -64.7375 -3358.23 -37.4648 -65.0628 -38.0745 -1612.01 ENERGY: 3427 2618.6595 3633.5436 5648.6602 6.7322 -92374.2318 3123.0788 0.0000 0.0000 0.0000 -77343.5575 0.0000 -77343.5575 -77343.5575 0.0000 -2770.7163 -2768.5020 369451.9076 -2770.7163 -2768.5020 LINE MINIMIZER BRACKET: DX 0.000375144 0.000158754 DU -0.270831 0.0581019 DUDX -1526.67 -43.8804 584.634 PRESSURE: 3428 -3338.57 -66.0663 -67.4218 -66.0663 -3361.14 -37.2392 -67.4218 -37.2392 -1612.37 GPRESSURE: 3428 -3335.35 -65.6663 -66.1841 -64.8174 -3358.25 -37.4321 -65.0215 -38.0477 -1612.03 ENERGY: 3428 2618.6242 3633.5205 5648.6601 6.7325 -92374.1689 3123.0704 0.0000 0.0000 0.0000 -77343.5612 0.0000 -77343.5612 -77343.5612 0.0000 -2770.6935 -2768.5443 369451.9076 -2770.6935 -2768.5443 LINE MINIMIZER BRACKET: DX 1.58754e-05 0.000142878 DU -0.00368917 0.0617911 DUDX -43.8804 18.959 584.634 PRESSURE: 3429 -3338.57 -66.0564 -67.4205 -66.0564 -3361.14 -37.2421 -67.4205 -37.2421 -1612.38 GPRESSURE: 3429 -3335.34 -65.6581 -66.1853 -64.8088 -3358.25 -37.4353 -65.0256 -38.0504 -1612.03 ENERGY: 3429 2618.6277 3633.5228 5648.6601 6.7325 -92374.1750 3123.0712 0.0000 0.0000 0.0000 -77343.5606 0.0000 -77343.5606 -77343.5606 0.0000 -2770.6955 -2768.5398 369451.9076 -2770.6955 -2768.5398 LINE MINIMIZER BRACKET: DX 1.58754e-06 0.000142878 DU -0.000543447 0.0617911 DUDX 12.6707 18.959 584.634 PRESSURE: 3430 -3338.57 -66.0663 -67.4218 -66.0663 -3361.14 -37.2392 -67.4218 -37.2392 -1612.37 GPRESSURE: 3430 -3335.35 -65.6663 -66.1841 -64.8174 -3358.25 -37.4321 -65.0215 -38.0477 -1612.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430 2618.6242 3633.5205 5648.6601 6.7325 -92374.1689 3123.0704 0.0000 0.0000 0.0000 -77343.5612 0.0000 -77343.5612 -77343.5612 0.0000 -2770.6935 -2768.5443 369451.9076 -2770.6935 -2768.5443 LINE MINIMIZER REDUCING GRADIENT FROM 3101.51 TO 3.10151 PRESSURE: 3431 -3338.97 -64.2148 -67.2142 -64.2148 -3367.41 -39.2216 -67.2142 -39.2216 -1614.05 GPRESSURE: 3431 -3333.78 -63.7176 -65.4229 -63.5347 -3358.93 -39.8144 -64.164 -40.6183 -1612.31 ENERGY: 3431 2619.2443 3633.6329 5648.6551 6.7287 -92376.0205 3122.7944 0.0000 0.0000 0.0000 -77344.9651 0.0000 -77344.9651 -77344.9651 0.0000 -2773.4764 -2768.3382 369451.9076 -2773.4764 -2768.3382 PRESSURE: 3432 -3339.96 -62.3791 -66.9637 -62.3791 -3374.19 -41.2359 -66.9637 -41.2359 -1616.17 GPRESSURE: 3432 -3332.24 -61.7781 -64.6338 -62.2724 -3359.58 -42.2329 -63.2771 -43.2209 -1612.52 ENERGY: 3432 2620.4240 3633.9607 5648.6559 6.7262 -92377.8239 3122.5539 0.0000 0.0000 0.0000 -77345.5032 0.0000 -77345.5032 -77345.5032 0.0000 -2776.7761 -2768.1099 369451.9076 -2776.7761 -2768.1099 PRESSURE: 3433 -3343.94 -58.6043 -66.4773 -58.6043 -3389.64 -45.3118 -66.4773 -45.3118 -1622.23 GPRESSURE: 3433 -3329.41 -57.8095 -63.119 -59.661 -3361.16 -47.1313 -61.5608 -48.4906 -1613.21 ENERGY: 3433 2624.4657 3635.2625 5648.6749 6.7256 -92381.6203 3122.1884 0.0000 0.0000 0.0000 -77344.3034 0.0000 -77344.3034 -77344.3034 0.0000 -2785.2694 -2767.9281 369451.9076 -2785.2694 -2767.9281 LINE MINIMIZER BRACKET: DX 0.000568449 0.0011369 DU -0.538126 1.19985 DUDX -1703.29 -300.024 2525.74 PRESSURE: 3434 -3340.27 -61.9606 -66.9171 -61.9606 -3375.81 -41.696 -66.9171 -41.696 -1616.76 GPRESSURE: 3434 -3331.9 -61.3391 -64.473 -61.9817 -3359.77 -42.7833 -63.0924 -43.8112 -1612.61 ENERGY: 3434 2620.7608 3634.0623 5648.6569 6.7259 -92378.2519 3122.5057 0.0000 0.0000 0.0000 -77345.5403 0.0000 -77345.5403 -77345.5403 0.0000 -2777.6131 -2768.0919 369451.9076 -2777.6131 -2768.0919 LINE MINIMIZER BRACKET: DX 0.000125829 0.00101107 DU -0.0370465 1.2369 DUDX -300.024 11.3973 2525.74 PRESSURE: 3435 -3340.24 -61.9997 -66.9257 -61.9997 -3375.65 -41.6515 -66.9257 -41.6515 -1616.7 GPRESSURE: 3435 -3331.94 -61.3801 -64.4928 -62.0075 -3359.75 -42.7302 -63.1149 -43.7538 -1612.6 ENERGY: 3435 2620.7259 3634.0517 5648.6568 6.7259 -92378.2110 3122.5105 0.0000 0.0000 0.0000 -77345.5403 0.0000 -77345.5403 -77345.5403 0.0000 -2777.5302 -2768.0959 369451.9076 -2777.5302 -2768.0959 LINE MINIMIZER BRACKET: DX 0.000113246 1.25829e-05 DU -0.0371098 6.3342e-05 DUDX -300.024 -19.7328 11.3973 PRESSURE: 3436 -3340.25 -61.982 -66.9231 -61.982 -3375.71 -41.6701 -66.9231 -41.6701 -1616.73 GPRESSURE: 3436 -3331.92 -61.3611 -64.4856 -61.995 -3359.75 -42.7522 -63.1067 -43.7778 -1612.61 ENERGY: 3436 2620.7398 3634.0559 5648.6568 6.7259 -92378.2270 3122.5086 0.0000 0.0000 0.0000 -77345.5401 0.0000 -77345.5401 -77345.5401 0.0000 -2777.5629 -2768.0939 369451.9076 -2777.5629 -2768.0939 LINE MINIMIZER BRACKET: DX 0.000113246 5.01267e-06 DU -0.0371098 0.000240958 DUDX -300.024 -19.7328 -7.3327 PRESSURE: 3437 -3340.24 -61.9997 -66.9257 -61.9997 -3375.65 -41.6515 -66.9257 -41.6515 -1616.7 GPRESSURE: 3437 -3331.94 -61.3801 -64.4928 -62.0075 -3359.75 -42.7302 -63.1149 -43.7538 -1612.6 ENERGY: 3437 2620.7259 3634.0517 5648.6568 6.7259 -92378.2110 3122.5105 0.0000 0.0000 0.0000 -77345.5403 0.0000 -77345.5403 -77345.5403 0.0000 -2777.5302 -2768.0959 369451.9076 -2777.5302 -2768.0959 LINE MINIMIZER REDUCING GRADIENT FROM 3060.91 TO 3.06091 PRESSURE: 3438 -3341.82 -62.3421 -67.5348 -62.3421 -3376.51 -40.2829 -67.5348 -40.2829 -1617.47 GPRESSURE: 3438 -3330.41 -61.4553 -66.2739 -62.4959 -3359.56 -41.7632 -65.2102 -42.1627 -1610.82 ENERGY: 3438 2621.9842 3635.0919 5648.6464 6.7144 -92381.4548 3122.1771 0.0000 0.0000 0.0000 -77346.8407 0.0000 -77346.8407 -77346.8407 0.0000 -2778.5973 -2766.9283 369451.9076 -2778.5973 -2766.9283 PRESSURE: 3439 -3343.96 -62.6795 -68.1501 -62.6795 -3377.95 -38.9014 -68.1501 -38.9014 -1618.75 GPRESSURE: 3439 -3328.88 -61.5297 -68.0604 -62.9853 -3359.42 -40.7832 -67.314 -40.5551 -1609.06 ENERGY: 3439 2623.9250 3636.3513 5648.6414 6.7058 -92384.6866 3121.8830 0.0000 0.0000 0.0000 -77347.1800 0.0000 -77347.1800 -77347.1800 0.0000 -2780.2178 -2765.7852 369451.9076 -2780.2178 -2765.7852 PRESSURE: 3440 -3350.05 -63.3904 -69.3616 -63.3904 -3382.62 -36.1621 -69.3616 -36.1621 -1622.95 GPRESSURE: 3440 -3325.94 -61.7157 -71.6026 -64.0177 -3359.34 -38.8719 -71.5019 -37.3951 -1605.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440 2629.8552 3639.5277 5648.6475 6.6970 -92391.2051 3121.4214 0.0000 0.0000 0.0000 -77345.0563 0.0000 -77345.0563 -77345.0563 0.0000 -2785.2087 -2763.6585 369451.9076 -2785.2087 -2763.6585 LINE MINIMIZER BRACKET: DX 0.000568447 0.00113689 DU -0.33939 2.12377 DUDX -1435.46 194.289 3471.36 PRESSURE: 3441 -3343.68 -62.6155 -68.0819 -62.6155 -3377.77 -39.0866 -68.0819 -39.0866 -1618.58 GPRESSURE: 3441 -3329.08 -61.4966 -67.8479 -62.9035 -3359.46 -40.9186 -67.0638 -40.7681 -1609.3 ENERGY: 3441 2623.6500 3636.1849 5648.6418 6.7067 -92384.3095 3121.9169 0.0000 0.0000 0.0000 -77347.2092 0.0000 -77347.2092 -77347.2092 0.0000 -2780.0089 -2765.9448 369451.9076 -2780.0089 -2765.9448 LINE MINIMIZER BRACKET: DX 0.000498664 6.97827e-05 DU -0.3685 0.0291102 DUDX -1435.46 -6.04896 194.289 PRESSURE: 3442 -3343.72 -62.6247 -68.0872 -62.6247 -3377.78 -39.0673 -68.0872 -39.0673 -1618.59 GPRESSURE: 3442 -3329.07 -61.503 -67.8672 -62.9144 -3359.45 -40.9038 -67.0876 -40.7462 -1609.26 ENERGY: 3442 2623.6770 3636.2014 5648.6417 6.7066 -92384.3447 3121.9135 0.0000 0.0000 0.0000 -77347.2045 0.0000 -77347.2045 -77347.2045 0.0000 -2780.0269 -2765.9263 369451.9076 -2780.0269 -2765.9263 LINE MINIMIZER BRACKET: DX 0.000498664 6.97827e-06 DU -0.3685 0.00469329 DUDX -1435.46 -6.04896 14.0124 PRESSURE: 3443 -3343.68 -62.6177 -68.08 -62.6177 -3377.76 -39.0861 -68.08 -39.0861 -1618.58 GPRESSURE: 3443 -3329.08 -61.4984 -67.8473 -62.9057 -3359.45 -40.9186 -67.0639 -40.7675 -1609.29 ENERGY: 3443 2623.6527 3636.1865 5648.6418 6.7067 -92384.3104 3121.9166 0.0000 0.0000 0.0000 -77347.2061 0.0000 -77347.2061 -77347.2061 0.0000 -2780.0080 -2765.9403 369451.9076 -2780.0080 -2765.9403 LINE MINIMIZER BRACKET: DX 0.000498664 6.97827e-07 DU -0.3685 0.00302694 DUDX -1435.46 -6.04896 -4.03385 PRESSURE: 3444 -3343.68 -62.6155 -68.0819 -62.6155 -3377.77 -39.0866 -68.0819 -39.0866 -1618.58 GPRESSURE: 3444 -3329.08 -61.4966 -67.8479 -62.9035 -3359.46 -40.9186 -67.0638 -40.7681 -1609.3 ENERGY: 3444 2623.6500 3636.1849 5648.6418 6.7067 -92384.3095 3121.9169 0.0000 0.0000 0.0000 -77347.2092 0.0000 -77347.2092 -77347.2092 0.0000 -2780.0089 -2765.9448 369451.9076 -2780.0089 -2765.9448 LINE MINIMIZER REDUCING GRADIENT FROM 3058.84 TO 3.05884 PRESSURE: 3445 -3337.67 -62.8423 -66.2285 -62.8423 -3367.42 -39.3092 -66.2285 -39.3092 -1614.29 GPRESSURE: 3445 -3328.11 -61.7829 -67.0536 -62.6686 -3357.88 -41.2002 -65.9637 -40.4538 -1608.48 ENERGY: 3445 2622.3444 3636.6497 5648.6387 6.7008 -92384.6928 3121.8016 0.0000 0.0000 0.0000 -77348.5575 0.0000 -77348.5575 -77348.5575 0.0000 -2773.1251 -2764.8236 369451.9076 -2773.1251 -2764.8236 PRESSURE: 3446 -3332.2 -63.0557 -64.4586 -63.0557 -3357.62 -39.5664 -64.4586 -39.5664 -1610.5 GPRESSURE: 3446 -3327.13 -62.0549 -66.3391 -62.4212 -3356.33 -41.5186 -64.9382 -40.1788 -1607.67 ENERGY: 3446 2621.5591 3637.2868 5648.6413 6.7006 -92385.0662 3121.7268 0.0000 0.0000 0.0000 -77349.1515 0.0000 -77349.1515 -77349.1515 0.0000 -2766.7725 -2763.7115 369451.9076 -2766.7725 -2763.7115 PRESSURE: 3447 -3323.29 -63.4592 -60.8379 -63.4592 -3339.91 -40.0285 -60.8379 -40.0285 -1604.63 GPRESSURE: 3447 -3325.51 -62.583 -64.8216 -61.9178 -3353.53 -42.0996 -62.8032 -39.5903 -1606.32 ENERGY: 3447 2621.5503 3639.0781 5648.6631 6.7172 -92386.0614 3121.7086 0.0000 0.0000 0.0000 -77348.3441 0.0000 -77348.3441 -77348.3441 0.0000 -2755.9446 -2761.7886 369451.9076 -2755.9446 -2761.7886 LINE MINIMIZER BRACKET: DX 0.000561762 0.00112352 DU -0.594027 0.807421 DUDX -1778.82 -494.495 2090.36 PRESSURE: 3448 -3330.18 -63.1545 -63.7035 -63.1545 -3353.84 -39.6198 -63.7035 -39.6198 -1609.11 GPRESSURE: 3448 -3326.79 -62.179 -66.0131 -62.3325 -3355.76 -41.5938 -64.4873 -40.0181 -1607.36 ENERGY: 3448 2621.3882 3637.5960 5648.6439 6.7022 -92385.2554 3121.7085 0.0000 0.0000 0.0000 -77349.2166 0.0000 -77349.2166 -77349.2166 0.0000 -2764.3770 -2763.3022 369451.9076 -2764.3770 -2763.3022 LINE MINIMIZER BRACKET: DX 0.000228982 0.000894542 DU -0.0650837 0.872505 DUDX -494.495 30.2893 2090.36 PRESSURE: 3449 -3330.37 -63.1456 -63.7812 -63.1456 -3354.21 -39.6095 -63.7812 -39.6095 -1609.25 GPRESSURE: 3449 -3326.81 -62.1675 -66.0482 -62.3423 -3355.81 -41.5815 -64.535 -40.0289 -1607.4 ENERGY: 3449 2621.4014 3637.5638 5648.6436 6.7020 -92385.2343 3121.7100 0.0000 0.0000 0.0000 -77349.2135 0.0000 -77349.2135 -77349.2135 0.0000 -2764.6102 -2763.3405 369451.9076 -2764.6102 -2763.3405 LINE MINIMIZER BRACKET: DX 2.28982e-05 0.000894542 DU -0.00312739 0.872505 DUDX -22.2422 30.2893 2090.36 PRESSURE: 3450 -3330.2 -63.1548 -63.7147 -63.1548 -3353.87 -39.6194 -63.7147 -39.6194 -1609.12 GPRESSURE: 3450 -3326.79 -62.1789 -66.0199 -62.3345 -3355.76 -41.5933 -64.4956 -40.02 -1607.36 TIMING: 3450 CPU: 479.626, 0.142148/step Wall: 479.626, 0.142148/step, 0.0217171 hours remaining, 2583.929688 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: 3450 2621.3895 3637.5928 5648.6439 6.7021 -92385.2510 3121.7086 0.0000 0.0000 0.0000 -77349.2140 0.0000 -77349.2140 -77349.2140 0.0000 -2764.3978 -2763.3037 369451.9076 -2764.3978 -2763.3037 LINE MINIMIZER BRACKET: DX 2.28982e-06 0.000894542 DU -0.00257553 0.872505 DUDX 25.0137 30.2893 2090.36 PRESSURE: 3451 -3330.18 -63.1545 -63.7035 -63.1545 -3353.84 -39.6198 -63.7035 -39.6198 -1609.11 GPRESSURE: 3451 -3326.79 -62.179 -66.0131 -62.3325 -3355.76 -41.5938 -64.4873 -40.0181 -1607.36 ENERGY: 3451 2621.3882 3637.5960 5648.6439 6.7022 -92385.2554 3121.7085 0.0000 0.0000 0.0000 -77349.2166 0.0000 -77349.2166 -77349.2166 0.0000 -2764.3770 -2763.3022 369451.9076 -2764.3770 -2763.3022 LINE MINIMIZER REDUCING GRADIENT FROM 3767.23 TO 3.76723 PRESSURE: 3452 -3319.6 -62.1016 -64.4561 -62.1016 -3346.48 -42.8378 -64.4561 -42.8378 -1600.72 GPRESSURE: 3452 -3325 -61.7168 -66.6263 -61.2299 -3354.59 -45.231 -65.113 -43.2749 -1603.81 ENERGY: 3452 2619.1660 3637.8174 5648.6474 6.7073 -92384.7815 3121.7728 0.0000 0.0000 0.0000 -77350.6707 0.0000 -77350.6707 -77350.6707 0.0000 -2755.5990 -2761.1347 369451.9076 -2755.5990 -2761.1347 PRESSURE: 3453 -3309.73 -61.0841 -65.2161 -61.0841 -3339.82 -46.0495 -65.2161 -46.0495 -1592.93 GPRESSURE: 3453 -3323.23 -61.3006 -67.2365 -60.1777 -3353.49 -48.8656 -65.7325 -46.5424 -1600.26 ENERGY: 3453 2617.6533 3638.2529 5648.6568 6.7159 -92384.3072 3121.8943 0.0000 0.0000 0.0000 -77351.1340 0.0000 -77351.1340 -77351.1340 0.0000 -2747.4941 -2758.9944 369451.9076 -2747.4941 -2758.9944 PRESSURE: 3454 -3292.35 -58.9959 -66.8416 -58.9959 -3328.6 -52.6205 -66.8416 -52.6205 -1579.18 GPRESSURE: 3454 -3319.94 -60.4485 -68.5225 -58.0721 -3351.45 -56.3186 -67.0293 -53.2649 -1593.19 ENERGY: 3454 2616.7616 3639.7659 5648.6936 6.7433 -92383.4418 3122.3264 0.0000 0.0000 0.0000 -77349.1510 0.0000 -77349.1510 -77349.1510 0.0000 -2733.3782 -2754.8620 369451.9076 -2733.3782 -2754.8620 LINE MINIMIZER BRACKET: DX 0.000499551 0.000999102 DU -0.463284 1.98301 DUDX -1854.91 66.4052 3943.99 PRESSURE: 3455 -3310.69 -61.1965 -65.1314 -61.1965 -3340.44 -45.7254 -65.1314 -45.7254 -1593.68 GPRESSURE: 3455 -3323.41 -61.3524 -67.1674 -60.2933 -3353.58 -48.4988 -65.6632 -46.2123 -1600.6 ENERGY: 3455 2617.7726 3638.1997 5648.6556 6.7148 -92384.3482 3121.8795 0.0000 0.0000 0.0000 -77351.1259 0.0000 -77351.1259 -77351.1259 0.0000 -2748.2677 -2759.2004 369451.9076 -2748.2677 -2759.2004 LINE MINIMIZER BRACKET: DX 4.99551e-05 0.000999102 DU -0.00807385 1.98301 DUDX -126.233 66.4052 3943.99 PRESSURE: 3456 -3309.87 -61.0961 -65.2077 -61.0961 -3339.91 -45.9985 -65.2077 -45.9985 -1593.04 GPRESSURE: 3456 -3323.26 -61.3039 -67.2305 -60.1899 -3353.51 -48.8082 -65.7261 -46.4905 -1600.31 ENERGY: 3456 2617.6703 3638.2450 5648.6566 6.7157 -92384.3126 3121.8921 0.0000 0.0000 0.0000 -77351.1329 0.0000 -77351.1329 -77351.1329 0.0000 -2747.6058 -2759.0237 369451.9076 -2747.6058 -2759.0237 LINE MINIMIZER BRACKET: DX 7.27386e-06 0.000999102 DU -0.00108319 1.98301 DUDX 38.3504 66.4052 3943.99 PRESSURE: 3457 -3309.73 -61.0841 -65.2161 -61.0841 -3339.82 -46.0495 -65.2161 -46.0495 -1592.93 GPRESSURE: 3457 -3323.23 -61.3006 -67.2365 -60.1777 -3353.49 -48.8656 -65.7325 -46.5424 -1600.26 ENERGY: 3457 2617.6533 3638.2529 5648.6568 6.7159 -92384.3072 3121.8943 0.0000 0.0000 0.0000 -77351.1340 0.0000 -77351.1340 -77351.1340 0.0000 -2747.4941 -2758.9944 369451.9076 -2747.4941 -2758.9944 LINE MINIMIZER REDUCING GRADIENT FROM 3351.54 TO 3.35154 PRESSURE: 3458 -3307.89 -62.3615 -66.257 -62.3615 -3341.03 -44.5464 -66.257 -44.5464 -1590.71 GPRESSURE: 3458 -3322.47 -63.2647 -67.7863 -61.9523 -3351.77 -47.5615 -67.1181 -44.9211 -1597.89 ENERGY: 3458 2617.6633 3638.6043 5648.6737 6.7165 -92385.8603 3121.7350 0.0000 0.0000 0.0000 -77352.4674 0.0000 -77352.4674 -77352.4674 0.0000 -2746.5441 -2757.3773 369451.9076 -2746.5441 -2757.3773 PRESSURE: 3459 -3306.81 -63.6023 -67.2916 -63.6023 -3342.86 -43.1163 -67.2916 -43.1163 -1589.1 GPRESSURE: 3459 -3321.83 -65.2024 -68.3104 -63.7025 -3350.09 -46.3424 -68.4781 -43.3864 -1595.59 ENERGY: 3459 2618.2945 3639.1460 5648.6958 6.7178 -92387.4730 3121.6288 0.0000 0.0000 0.0000 -77352.9902 0.0000 -77352.9902 -77352.9902 0.0000 -2746.2575 -2755.8347 369451.9076 -2746.2575 -2755.8347 PRESSURE: 3460 -3306.68 -65.9692 -69.5565 -65.9692 -3348.43 -40.2824 -69.5565 -40.2824 -1587.5 GPRESSURE: 3460 -3320.62 -68.9815 -69.4944 -67.1279 -3346.88 -43.9588 -71.3322 -40.3882 -1590.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460 2621.4239 3640.8003 5648.7554 6.7226 -92390.7641 3121.5924 0.0000 0.0000 0.0000 -77351.4694 0.0000 -77351.4694 -77351.4694 0.0000 -2747.5405 -2752.8285 369451.9076 -2747.5405 -2752.8285 LINE MINIMIZER BRACKET: DX 0.000525297 0.00105059 DU -0.522768 1.52071 DUDX -1755.52 -151.294 3090.78 PRESSURE: 3461 -3306.64 -63.8358 -67.5092 -63.8358 -3343.32 -42.8325 -67.5092 -42.8325 -1588.86 GPRESSURE: 3461 -3321.67 -65.5755 -68.4233 -64.0402 -3349.77 -46.1002 -68.7578 -43.0832 -1595.15 ENERGY: 3461 2618.4953 3639.2772 5648.7008 6.7182 -92387.7974 3121.6142 0.0000 0.0000 0.0000 -77352.9917 0.0000 -77352.9917 -77352.9917 0.0000 -2746.2740 -2755.5284 369451.9076 -2746.2740 -2755.5284 LINE MINIMIZER BRACKET: DX 0.000105059 0.000945535 DU -0.00153412 1.52225 DUDX -151.294 170.753 3090.78 PRESSURE: 3462 -3306.72 -63.7318 -67.4073 -63.7318 -3343.1 -42.9668 -67.4073 -42.9668 -1588.97 GPRESSURE: 3462 -3321.75 -65.4073 -68.37 -63.8869 -3349.91 -46.215 -68.6271 -43.2264 -1595.35 ENERGY: 3462 2618.3997 3639.2158 5648.6985 6.7180 -92387.6480 3121.6206 0.0000 0.0000 0.0000 -77352.9954 0.0000 -77352.9954 -77352.9954 0.0000 -2746.2634 -2755.6699 369451.9076 -2746.2634 -2755.6699 LINE MINIMIZER BRACKET: DX 5.66681e-05 4.83914e-05 DU -0.00522584 0.00369172 DUDX -151.294 22.3418 170.753 PRESSURE: 3463 -3306.73 -63.7189 -67.3932 -63.7189 -3343.07 -42.9835 -67.3932 -42.9835 -1588.99 GPRESSURE: 3463 -3321.76 -65.3869 -68.3618 -63.8691 -3349.93 -46.2296 -68.61 -43.2436 -1595.38 ENERGY: 3463 2618.3889 3639.2088 5648.6982 6.7180 -92387.6331 3121.6214 0.0000 0.0000 0.0000 -77352.9979 0.0000 -77352.9979 -77352.9979 0.0000 -2746.2652 -2755.6891 369451.9076 -2746.2652 -2755.6891 LINE MINIMIZER BRACKET: DX 5.10013e-05 5.66681e-06 DU -0.00770878 0.00248295 DUDX -151.294 4.98382 22.3418 PRESSURE: 3464 -3306.74 -63.7076 -67.3841 -63.7076 -3343.05 -42.9979 -67.3841 -42.9979 -1589 GPRESSURE: 3464 -3321.77 -65.369 -68.3575 -63.8524 -3349.95 -46.242 -68.598 -43.2588 -1595.4 ENERGY: 3464 2618.3792 3639.2024 5648.6979 6.7180 -92387.6185 3121.6221 0.0000 0.0000 0.0000 -77352.9989 0.0000 -77352.9989 -77352.9989 0.0000 -2746.2657 -2755.7051 369451.9076 -2746.2657 -2755.7051 LINE MINIMIZER BRACKET: DX 4.59011e-05 5.10013e-06 DU -0.00876304 0.00105425 DUDX -151.294 -10.6318 4.98382 PRESSURE: 3465 -3306.74 -63.7085 -67.3851 -63.7085 -3343.05 -42.9958 -67.3851 -42.9958 -1589 GPRESSURE: 3465 -3321.77 -65.3706 -68.358 -63.8537 -3349.94 -46.2401 -68.5992 -43.2566 -1595.4 ENERGY: 3465 2618.3801 3639.2030 5648.6980 6.7180 -92387.6195 3121.6221 0.0000 0.0000 0.0000 -77352.9983 0.0000 -77352.9983 -77352.9983 0.0000 -2746.2651 -2755.7030 369451.9076 -2746.2651 -2755.7030 LINE MINIMIZER BRACKET: DX 4.59011e-05 5.10013e-07 DU -0.00876304 0.00061235 DUDX -151.294 -10.6318 -9.06923 PRESSURE: 3466 -3306.74 -63.7076 -67.3841 -63.7076 -3343.05 -42.9979 -67.3841 -42.9979 -1589 GPRESSURE: 3466 -3321.77 -65.369 -68.3575 -63.8524 -3349.95 -46.242 -68.598 -43.2588 -1595.4 ENERGY: 3466 2618.3792 3639.2024 5648.6979 6.7180 -92387.6185 3121.6221 0.0000 0.0000 0.0000 -77352.9989 0.0000 -77352.9989 -77352.9989 0.0000 -2746.2657 -2755.7051 369451.9076 -2746.2657 -2755.7051 LINE MINIMIZER REDUCING GRADIENT FROM 3079.54 TO 3.07954 PRESSURE: 3467 -3312.79 -62.9964 -66.0554 -62.9964 -3345.82 -43.1481 -66.0554 -43.1481 -1594.13 GPRESSURE: 3467 -3320.93 -65.0865 -66.7962 -63.2152 -3349.76 -46.0606 -67.5748 -42.8779 -1597.75 ENERGY: 3467 2619.8914 3638.9404 5648.7059 6.7127 -92390.2783 3121.6447 0.0000 0.0000 0.0000 -77354.3832 0.0000 -77354.3832 -77354.3832 0.0000 -2750.9114 -2756.1451 369451.9076 -2750.9114 -2756.1451 PRESSURE: 3468 -3319.42 -62.2236 -64.7595 -62.2236 -3348.96 -43.2902 -64.7595 -43.2902 -1599.7 GPRESSURE: 3468 -3320.1 -64.7434 -65.2465 -62.5295 -3349.42 -45.8852 -66.5684 -42.4994 -1600.07 ENERGY: 3468 2621.8851 3638.8557 5648.7194 6.7120 -92392.8835 3121.7170 0.0000 0.0000 0.0000 -77354.9943 0.0000 -77354.9943 -77354.9943 0.0000 -2756.0276 -2756.5275 369451.9076 -2756.0276 -2756.5275 PRESSURE: 3469 -3334.47 -60.7117 -62.3191 -60.7117 -3356.94 -43.6166 -62.3191 -43.6166 -1612.35 GPRESSURE: 3469 -3318.42 -64.1065 -62.2392 -61.2237 -3348.84 -45.6125 -64.6473 -41.8483 -1604.82 ENERGY: 3469 2627.3197 3639.2180 5648.7630 6.7243 -92398.1820 3122.0272 0.0000 0.0000 0.0000 -77354.1297 0.0000 -77354.1297 -77354.1297 0.0000 -2767.9214 -2757.3607 369451.9076 -2767.9214 -2757.3607 LINE MINIMIZER BRACKET: DX 0.000547793 0.00109559 DU -0.61117 0.864679 DUDX -1824.04 -560.56 1994.17 PRESSURE: 3470 -3322.36 -61.9331 -64.2312 -61.9331 -3350.44 -43.3615 -64.2312 -43.3615 -1602.15 GPRESSURE: 3470 -3319.76 -64.6311 -64.6063 -62.2784 -3349.3 -45.8261 -66.1563 -42.3617 -1601.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470 2622.8547 3638.8726 5648.7266 6.7131 -92393.9770 3121.7625 0.0000 0.0000 0.0000 -77355.0475 0.0000 -77355.0475 -77355.0475 0.0000 -2758.3187 -2756.6971 369451.9076 -2758.3187 -2756.6971 LINE MINIMIZER BRACKET: DX 0.000227494 0.000868092 DU -0.0531283 0.917807 DUDX -560.56 -33.2874 1994.17 PRESSURE: 3471 -3323.5 -61.8271 -64.0348 -61.8271 -3351.06 -43.3935 -64.0348 -43.3935 -1603.12 GPRESSURE: 3471 -3319.62 -64.595 -64.3665 -62.1866 -3349.28 -45.8083 -66.0024 -42.3145 -1601.41 ENERGY: 3471 2623.2466 3638.8871 5648.7296 6.7137 -92394.4038 3121.7824 0.0000 0.0000 0.0000 -77355.0443 0.0000 -77355.0443 -77355.0443 0.0000 -2759.2268 -2756.7716 369451.9076 -2759.2268 -2756.7716 LINE MINIMIZER BRACKET: DX 0.000227494 8.68092e-05 DU -0.0531283 0.00316025 DUDX -560.56 -33.2874 168.237 PRESSURE: 3472 -3322.64 -61.9138 -64.1806 -61.9138 -3350.59 -43.3688 -64.1806 -43.3688 -1602.37 GPRESSURE: 3472 -3319.73 -64.629 -64.5456 -62.2628 -3349.3 -45.8216 -66.116 -42.3501 -1601.12 ENERGY: 3472 2622.9472 3638.8756 5648.7273 6.7132 -92394.0802 3121.7672 0.0000 0.0000 0.0000 -77355.0496 0.0000 -77355.0496 -77355.0496 0.0000 -2758.5357 -2756.7159 369451.9076 -2758.5357 -2756.7159 LINE MINIMIZER BRACKET: DX 2.07316e-05 6.60776e-05 DU -0.0021414 0.00530165 DUDX -33.2874 14.7697 168.237 PRESSURE: 3473 -3322.61 -61.9151 -64.1853 -61.9151 -3350.58 -43.3695 -64.1853 -43.3695 -1602.35 GPRESSURE: 3473 -3319.74 -64.6286 -64.5513 -62.2638 -3349.3 -45.8234 -66.1196 -42.3526 -1601.11 ENERGY: 3473 2622.9379 3638.8753 5648.7273 6.7132 -92394.0707 3121.7667 0.0000 0.0000 0.0000 -77355.0503 0.0000 -77355.0503 -77355.0503 0.0000 -2758.5149 -2756.7149 369451.9076 -2758.5149 -2756.7149 LINE MINIMIZER BRACKET: DX 1.86585e-05 2.07316e-06 DU -0.00279491 0.000653512 DUDX -33.2874 9.98793 14.7697 PRESSURE: 3474 -3322.59 -61.9171 -64.1892 -61.9171 -3350.57 -43.3668 -64.1892 -43.3668 -1602.34 GPRESSURE: 3474 -3319.74 -64.6289 -64.5562 -62.2656 -3349.3 -45.8218 -66.1225 -42.3514 -1601.1 ENERGY: 3474 2622.9296 3638.8750 5648.7272 6.7132 -92394.0624 3121.7663 0.0000 0.0000 0.0000 -77355.0511 0.0000 -77355.0511 -77355.0511 0.0000 -2758.4964 -2756.7144 369451.9076 -2758.4964 -2756.7144 LINE MINIMIZER BRACKET: DX 1.67926e-05 1.86585e-06 DU -0.00366815 0.000873235 DUDX -33.2874 5.65599 9.98793 PRESSURE: 3475 -3322.56 -61.9186 -64.1917 -61.9186 -3350.56 -43.367 -64.1917 -43.367 -1602.32 GPRESSURE: 3475 -3319.74 -64.6293 -64.5592 -62.2668 -3349.3 -45.823 -66.124 -42.353 -1601.1 ENERGY: 3475 2622.9221 3638.8748 5648.7271 6.7132 -92394.0555 3121.7659 0.0000 0.0000 0.0000 -77355.0524 0.0000 -77355.0524 -77355.0524 0.0000 -2758.4803 -2756.7144 369451.9076 -2758.4803 -2756.7144 LINE MINIMIZER BRACKET: DX 1.51134e-05 1.67926e-06 DU -0.00495682 0.00128868 DUDX -33.2874 1.76849 5.65599 LINE MINIMIZER REDUCING GRADIENT FROM 2869.83 TO 2.86983 PRESSURE: 3476 -3327.17 -61.6556 -64.9826 -61.6556 -3351.83 -46.5571 -64.9826 -46.5571 -1601.45 GPRESSURE: 3476 -3323.41 -64.188 -64.3611 -61.526 -3351.44 -48.2982 -65.8015 -45.5972 -1601.59 ENERGY: 3476 2622.0998 3637.7418 5648.7234 6.7148 -92393.6294 3122.1659 0.0000 0.0000 0.0000 -77356.1837 0.0000 -77356.1837 -77356.1837 0.0000 -2760.1468 -2758.8137 369451.9076 -2760.1468 -2758.8137 PRESSURE: 3477 -3332.53 -61.3223 -65.6989 -61.3223 -3353.58 -49.7977 -65.6989 -49.7977 -1601.03 GPRESSURE: 3477 -3327.29 -63.6866 -64.0677 -60.738 -3353.57 -50.84 -65.3781 -48.9076 -1602.1 ENERGY: 3477 2621.9285 3636.8055 5648.7251 6.7219 -92393.2475 3122.6165 0.0000 0.0000 0.0000 -77356.4500 0.0000 -77356.4500 -77356.4500 0.0000 -2762.3777 -2760.9858 369451.9076 -2762.3777 -2760.9858 PRESSURE: 3478 -3345.11 -60.5981 -67.3034 -60.5981 -3358.89 -56.2588 -67.3034 -56.2588 -1601.66 GPRESSURE: 3478 -3335.26 -62.6659 -63.5755 -59.1572 -3358.16 -55.9531 -64.6277 -55.5558 -1603.3 ENERGY: 3478 2623.5423 3635.5231 5648.7452 6.7525 -92392.6508 3123.6855 0.0000 0.0000 0.0000 -77354.4022 0.0000 -77354.4022 -77354.4022 0.0000 -2768.5551 -2765.5735 369451.9076 -2768.5551 -2765.5735 LINE MINIMIZER BRACKET: DX 0.000560091 0.00112018 DU -0.266331 2.04785 DUDX -1299.95 277.288 3460.05 PRESSURE: 3479 -3331.48 -61.3873 -65.5718 -61.3873 -3353.21 -49.2147 -65.5718 -49.2147 -1601.04 GPRESSURE: 3479 -3326.56 -63.7818 -64.1282 -60.8863 -3353.17 -50.3856 -65.4626 -48.3119 -1601.98 ENERGY: 3479 2621.9111 3636.9632 5648.7244 6.7202 -92393.3017 3122.5295 0.0000 0.0000 0.0000 -77356.4533 0.0000 -77356.4533 -77356.4533 0.0000 -2761.9112 -2760.5671 369451.9076 -2761.9112 -2760.5671 LINE MINIMIZER BRACKET: DX 0.000456938 0.000103152 DU -0.269597 0.00326633 DUDX -1299.95 -13.9001 277.288 PRESSURE: 3480 -3331.63 -61.3729 -65.589 -61.3729 -3353.25 -49.3033 -65.589 -49.3033 -1601.03 GPRESSURE: 3480 -3326.66 -63.7625 -64.1166 -60.8587 -3353.22 -50.4546 -65.4476 -48.4022 -1601.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480 2621.9123 3636.9387 5648.7245 6.7204 -92393.2849 3122.5427 0.0000 0.0000 0.0000 -77356.4463 0.0000 -77356.4463 -77356.4463 0.0000 -2761.9723 -2760.6221 369451.9076 -2761.9723 -2760.6221 LINE MINIMIZER BRACKET: DX 0.000456938 1.57338e-05 DU -0.269597 0.0070317 DUDX -1299.95 -13.9001 30.4603 PRESSURE: 3481 -3331.5 -61.3863 -65.5739 -61.3863 -3353.21 -49.2236 -65.5739 -49.2236 -1601.04 GPRESSURE: 3481 -3326.57 -63.7804 -64.1274 -60.884 -3353.17 -50.3925 -65.4614 -48.321 -1601.98 ENERGY: 3481 2621.9112 3636.9607 5648.7244 6.7202 -92393.3009 3122.5308 0.0000 0.0000 0.0000 -77356.4535 0.0000 -77356.4535 -77356.4535 0.0000 -2761.9182 -2760.5735 369451.9076 -2761.9182 -2760.5735 LINE MINIMIZER BRACKET: DX 1.57338e-06 1.41604e-05 DU -0.00022585 0.00725755 DUDX -13.9001 -9.46237 30.4603 PRESSURE: 3482 -3331.51 -61.3865 -65.5759 -61.3865 -3353.22 -49.2319 -65.5759 -49.2319 -1601.04 GPRESSURE: 3482 -3326.58 -63.7802 -64.1268 -60.8831 -3353.18 -50.3989 -65.4606 -48.3294 -1601.98 ENERGY: 3482 2621.9113 3636.9585 5648.7244 6.7202 -92393.2988 3122.5320 0.0000 0.0000 0.0000 -77356.4523 0.0000 -77356.4523 -77356.4523 0.0000 -2761.9231 -2760.5778 369451.9076 -2761.9231 -2760.5778 LINE MINIMIZER BRACKET: DX 1.57338e-06 1.41604e-06 DU -0.00022585 0.00117643 DUDX -13.9001 -9.46237 -5.47496 PRESSURE: 3483 -3331.5 -61.3863 -65.5739 -61.3863 -3353.21 -49.2236 -65.5739 -49.2236 -1601.04 GPRESSURE: 3483 -3326.57 -63.7804 -64.1274 -60.884 -3353.17 -50.3925 -65.4614 -48.321 -1601.98 ENERGY: 3483 2621.9112 3636.9607 5648.7244 6.7202 -92393.3009 3122.5308 0.0000 0.0000 0.0000 -77356.4535 0.0000 -77356.4535 -77356.4535 0.0000 -2761.9182 -2760.5735 369451.9076 -2761.9182 -2760.5735 LINE MINIMIZER REDUCING GRADIENT FROM 3236.32 TO 3.23632 PRESSURE: 3484 -3329.65 -61.0962 -64.8913 -61.0962 -3352.37 -47.7921 -64.8913 -47.7921 -1601.75 GPRESSURE: 3484 -3326.47 -63.2239 -62.4497 -60.4955 -3351.36 -48.287 -64.1397 -47.388 -1603.73 ENERGY: 3484 2620.2591 3635.6839 5648.7265 6.7257 -92392.0824 3122.9251 0.0000 0.0000 0.0000 -77357.7622 0.0000 -77357.7622 -77357.7622 0.0000 -2761.2577 -2760.5219 369451.9076 -2761.2577 -2760.5219 PRESSURE: 3485 -3328.46 -60.8146 -64.2677 -60.8146 -3352.16 -46.3744 -64.2677 -46.3744 -1602.96 GPRESSURE: 3485 -3326.39 -62.6873 -60.8092 -60.1327 -3349.63 -46.2165 -62.8597 -46.4923 -1605.51 ENERGY: 3485 2619.2127 3634.5864 5648.7340 6.7343 -92390.8978 3123.3769 0.0000 0.0000 0.0000 -77358.2535 0.0000 -77358.2535 -77358.2535 0.0000 -2761.1924 -2760.5095 369451.9076 -2761.1924 -2760.5095 PRESSURE: 3486 -3328 -60.1772 -63.1034 -60.1772 -3353.27 -43.6144 -63.1034 -43.6144 -1606.83 GPRESSURE: 3486 -3326.32 -61.5543 -57.5494 -59.3754 -3346.03 -42.2058 -60.3194 -44.8355 -1609.02 ENERGY: 3486 2618.9417 3632.9296 5648.7650 6.7613 -92388.5049 3124.4712 0.0000 0.0000 0.0000 -77356.6360 0.0000 -77356.6360 -77356.6360 0.0000 -2762.7020 -2760.4543 369451.9076 -2762.7020 -2760.4543 LINE MINIMIZER BRACKET: DX 0.000523448 0.0010469 DU -0.491331 1.61752 DUDX -1675.29 -105.961 3068.49 PRESSURE: 3487 -3328.29 -60.7612 -64.1412 -60.7612 -3352.16 -46.0884 -64.1412 -46.0884 -1603.22 GPRESSURE: 3487 -3326.37 -62.5826 -60.4767 -60.0646 -3349.26 -45.803 -62.6002 -46.3123 -1605.82 ENERGY: 3487 2619.0762 3634.3884 5648.7362 6.7365 -92390.6378 3123.4745 0.0000 0.0000 0.0000 -77358.2260 0.0000 -77358.2260 -77358.2260 0.0000 -2761.2220 -2760.4823 369451.9076 -2761.2220 -2760.4823 LINE MINIMIZER BRACKET: DX 0.000523448 0.00010469 DU -0.491331 0.0274677 DUDX -1675.29 -105.961 209.316 PRESSURE: 3488 -3328.44 -60.8122 -64.2502 -60.8122 -3352.16 -46.3267 -64.2502 -46.3267 -1603.01 GPRESSURE: 3488 -3326.4 -62.6783 -60.7626 -60.1282 -3349.58 -46.1505 -62.8233 -46.4602 -1605.57 ENERGY: 3488 2619.1915 3634.5575 5648.7343 6.7346 -92390.8693 3123.3908 0.0000 0.0000 0.0000 -77358.2605 0.0000 -77358.2605 -77358.2605 0.0000 -2761.2046 -2760.5154 369451.9076 -2761.2046 -2760.5154 LINE MINIMIZER BRACKET: DX 1.50584e-05 8.96313e-05 DU -0.0070492 0.0345169 DUDX -105.961 -60.6059 209.316 PRESSURE: 3489 -3328.43 -60.8011 -64.2417 -60.8011 -3352.15 -46.2993 -64.2417 -46.2993 -1603.03 GPRESSURE: 3489 -3326.4 -62.6625 -60.7367 -60.1157 -3349.54 -46.112 -62.8038 -46.442 -1605.59 ENERGY: 3489 2619.1792 3634.5403 5648.7345 6.7348 -92390.8424 3123.3991 0.0000 0.0000 0.0000 -77358.2545 0.0000 -77358.2545 -77358.2545 0.0000 -2761.2017 -2760.5084 369451.9076 -2761.2017 -2760.5084 LINE MINIMIZER BRACKET: DX 1.50584e-05 8.96313e-06 DU -0.0070492 0.00608863 DUDX -105.961 -60.6059 -33.6366 PRESSURE: 3490 -3328.44 -60.8122 -64.2502 -60.8122 -3352.16 -46.3267 -64.2502 -46.3267 -1603.01 GPRESSURE: 3490 -3326.4 -62.6783 -60.7626 -60.1282 -3349.58 -46.1505 -62.8233 -46.4602 -1605.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490 2619.1915 3634.5575 5648.7343 6.7346 -92390.8693 3123.3908 0.0000 0.0000 0.0000 -77358.2605 0.0000 -77358.2605 -77358.2605 0.0000 -2761.2046 -2760.5154 369451.9076 -2761.2046 -2760.5154 LINE MINIMIZER REDUCING GRADIENT FROM 3287.71 TO 3.28771 PRESSURE: 3491 -3333.07 -59.4144 -66.0719 -59.4144 -3358.78 -45.46 -66.0719 -45.46 -1606.61 GPRESSURE: 3491 -3326.72 -61.4451 -62.8634 -59.2968 -3350.34 -45.1679 -65.5885 -45.9138 -1604.33 ENERGY: 3491 2619.9201 3634.3464 5648.7294 6.7348 -92393.2646 3123.9626 0.0000 0.0000 0.0000 -77359.5713 0.0000 -77359.5713 -77359.5713 0.0000 -2766.1522 -2760.4647 369451.9076 -2766.1522 -2760.4647 PRESSURE: 3492 -3338.34 -57.9475 -67.9405 -57.9475 -3365.92 -44.5708 -67.9405 -44.5708 -1610.71 GPRESSURE: 3492 -3327.06 -60.1481 -64.9922 -58.4085 -3351.07 -44.1842 -68.3782 -45.3641 -1603.1 ENERGY: 3492 2621.1721 3634.3293 5648.7292 6.7360 -92395.6568 3124.5947 0.0000 0.0000 0.0000 -77360.0956 0.0000 -77360.0956 -77360.0956 0.0000 -2771.6600 -2760.4103 369451.9076 -2771.6600 -2760.4103 PRESSURE: 3493 -3351.07 -54.9688 -71.6598 -54.9688 -3382.07 -42.9032 -71.6598 -42.9032 -1620.47 GPRESSURE: 3493 -3328.04 -57.5077 -69.1696 -56.6253 -3352.66 -42.3929 -73.8684 -44.4451 -1600.71 ENERGY: 3493 2625.2513 3634.8780 5648.7427 6.7412 -92400.6166 3126.0551 0.0000 0.0000 0.0000 -77358.9483 0.0000 -77358.9483 -77358.9483 0.0000 -2784.5370 -2760.4712 369451.9076 -2784.5370 -2760.4712 LINE MINIMIZER BRACKET: DX 0.000519994 0.00103999 DU -0.524304 1.14725 DUDX -1841.54 -386.807 2555.87 PRESSURE: 3494 -3339.82 -57.5553 -68.4225 -57.5553 -3367.91 -44.344 -68.4225 -44.344 -1611.87 GPRESSURE: 3494 -3327.16 -59.7977 -65.5384 -58.169 -3351.29 -43.9366 -69.0973 -45.2281 -1602.79 ENERGY: 3494 2621.5829 3634.3566 5648.7299 6.7365 -92396.2939 3124.7691 0.0000 0.0000 0.0000 -77360.1190 0.0000 -77360.1190 -77360.1190 0.0000 -2773.1984 -2760.4122 369451.9076 -2773.1984 -2760.4122 LINE MINIMIZER BRACKET: DX 0.000134997 0.000904991 DU -0.0234709 1.17072 DUDX -386.807 -7.44379 2555.87 PRESSURE: 3495 -3340.87 -57.2921 -68.7524 -57.2921 -3369.26 -44.1885 -68.7524 -44.1885 -1612.68 GPRESSURE: 3495 -3327.25 -59.5627 -65.9111 -58.0081 -3351.44 -43.7689 -69.5842 -45.1336 -1602.6 ENERGY: 3495 2621.8781 3634.3822 5648.7305 6.7368 -92396.7370 3124.8884 0.0000 0.0000 0.0000 -77360.1209 0.0000 -77360.1209 -77360.1209 0.0000 -2774.2675 -2760.4309 369451.9076 -2774.2675 -2760.4309 LINE MINIMIZER BRACKET: DX 9.04991e-05 0.000814492 DU -0.00190899 1.17263 DUDX -7.44379 247.117 2555.87 PRESSURE: 3496 -3340.37 -57.4068 -68.5995 -57.4068 -3368.64 -44.2735 -68.5995 -44.2735 -1612.31 GPRESSURE: 3496 -3327.2 -59.6647 -65.7379 -58.0759 -3351.37 -43.8597 -69.3594 -45.1912 -1602.7 ENERGY: 3496 2621.7401 3634.3697 5648.7302 6.7366 -92396.5336 3124.8332 0.0000 0.0000 0.0000 -77360.1238 0.0000 -77360.1238 -77360.1238 0.0000 -2773.7737 -2760.4232 369451.9076 -2773.7737 -2760.4232 LINE MINIMIZER BRACKET: DX 4.88083e-05 4.16908e-05 DU -0.00476201 0.00285303 DUDX -7.44379 129.753 247.117 PRESSURE: 3497 -3340.2 -57.4511 -68.5477 -57.4511 -3368.43 -44.2899 -68.5477 -44.2899 -1612.17 GPRESSURE: 3497 -3327.17 -59.7043 -65.6795 -58.104 -3351.35 -43.8774 -69.2837 -45.1977 -1602.71 ENERGY: 3497 2621.6948 3634.3658 5648.7301 6.7366 -92396.4540 3124.8148 0.0000 0.0000 0.0000 -77360.1120 0.0000 -77360.1120 -77360.1120 0.0000 -2773.5973 -2760.4085 369451.9076 -2773.5973 -2760.4085 LINE MINIMIZER BRACKET: DX 1.39298e-05 4.16908e-05 DU -0.0118435 0.00285303 DUDX 90.5491 129.753 247.117 PRESSURE: 3498 -3340.37 -57.4068 -68.5995 -57.4068 -3368.64 -44.2735 -68.5995 -44.2735 -1612.31 GPRESSURE: 3498 -3327.2 -59.6647 -65.7379 -58.0759 -3351.37 -43.8597 -69.3594 -45.1912 -1602.7 ENERGY: 3498 2621.7401 3634.3697 5648.7302 6.7366 -92396.5336 3124.8332 0.0000 0.0000 0.0000 -77360.1238 0.0000 -77360.1238 -77360.1238 0.0000 -2773.7737 -2760.4232 369451.9076 -2773.7737 -2760.4232 LINE MINIMIZER REDUCING GRADIENT FROM 3262.44 TO 3.26244 PRESSURE: 3499 -3344.3 -58.8034 -66.801 -58.8034 -3371.3 -45.7847 -66.801 -45.7847 -1615.62 GPRESSURE: 3499 -3326.47 -60.8054 -64.556 -59.7597 -3352.35 -45.4568 -68.2528 -46.8185 -1601.52 ENERGY: 3499 2623.1810 3634.5020 5648.7438 6.7276 -92400.4928 3125.9537 0.0000 0.0000 0.0000 -77361.3848 0.0000 -77361.3848 -77361.3848 0.0000 -2777.0726 -2760.1123 369451.9076 -2777.0726 -2760.1123 PRESSURE: 3500 -3348.87 -60.214 -65.0545 -60.214 -3374.65 -47.3518 -65.0545 -47.3518 -1619.47 GPRESSURE: 3500 -3325.71 -61.9621 -63.4091 -61.4621 -3353.4 -47.1394 -67.1763 -48.5291 -1600.37 TIMING: 3500 CPU: 486.546, 0.138399/step Wall: 486.546, 0.138399/step, 0.0192221 hours remaining, 2583.957031 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: 3500 2625.1394 3634.8244 5648.7631 6.7221 -92404.4777 3127.1328 0.0000 0.0000 0.0000 -77361.8958 0.0000 -77361.8958 -77361.8958 0.0000 -2780.9932 -2759.8284 369451.9076 -2780.9932 -2759.8284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3501 -3360.12 -62.9955 -61.7083 -62.9955 -3383.24 -50.4229 -61.7083 -50.4229 -1628.94 GPRESSURE: 3501 -3324.36 -64.2416 -61.1959 -64.8552 -3355.57 -50.5155 -65.0872 -51.9645 -1598.27 ENERGY: 3501 2630.6143 3636.0407 5648.8190 6.7221 -92412.6003 3129.6809 0.0000 0.0000 0.0000 -77360.7232 0.0000 -77360.7232 -77360.7232 0.0000 -2790.7666 -2759.4002 369451.9076 -2790.7666 -2759.4002 LINE MINIMIZER BRACKET: DX 0.000503157 0.00100631 DU -0.511045 1.17259 DUDX -1784.29 -297.721 2709.67 PRESSURE: 3502 -3349.91 -60.4924 -64.6999 -60.4924 -3375.41 -47.6824 -64.6999 -47.6824 -1620.34 GPRESSURE: 3502 -3325.6 -62.1896 -63.1729 -61.8042 -3353.62 -47.4969 -66.9544 -48.8916 -1600.16 ENERGY: 3502 2625.6014 3634.9134 5648.7678 6.7214 -92405.3105 3127.3803 0.0000 0.0000 0.0000 -77361.9262 0.0000 -77361.9262 -77361.9262 0.0000 -2781.8865 -2759.7930 369451.9076 -2781.8865 -2759.7930 LINE MINIMIZER BRACKET: DX 0.000102396 0.000903918 DU -0.0304175 1.20301 DUDX -297.721 6.0046 2709.67 PRESSURE: 3503 -3349.8 -60.4714 -64.7358 -60.4714 -3375.33 -47.6473 -64.7358 -47.6473 -1620.24 GPRESSURE: 3503 -3325.61 -62.1732 -63.1969 -61.7772 -3353.6 -47.4592 -66.9771 -48.853 -1600.17 ENERGY: 3503 2625.5542 3634.9041 5648.7673 6.7215 -92405.2245 3127.3554 0.0000 0.0000 0.0000 -77361.9219 0.0000 -77361.9219 -77361.9219 0.0000 -2781.7932 -2759.7937 369451.9076 -2781.7932 -2759.7937 LINE MINIMIZER BRACKET: DX 1.02396e-05 0.000903918 DU -0.0043238 1.20301 DUDX -24.3475 6.0046 2709.67 PRESSURE: 3504 -3349.9 -60.4903 -64.7026 -60.4903 -3375.4 -47.6792 -64.7026 -47.6792 -1620.33 GPRESSURE: 3504 -3325.6 -62.1881 -63.1743 -61.8016 -3353.62 -47.4936 -66.9558 -48.888 -1600.16 ENERGY: 3504 2625.5967 3634.9125 5648.7677 6.7215 -92405.3011 3127.3778 0.0000 0.0000 0.0000 -77361.9250 0.0000 -77361.9250 -77361.9250 0.0000 -2781.8763 -2759.7921 369451.9076 -2781.8763 -2759.7921 LINE MINIMIZER BRACKET: DX 1.02396e-06 0.000903918 DU -0.00125492 1.20301 DUDX 2.96163 6.0046 2709.67 PRESSURE: 3505 -3349.91 -60.4924 -64.6999 -60.4924 -3375.41 -47.6824 -64.6999 -47.6824 -1620.34 GPRESSURE: 3505 -3325.6 -62.1896 -63.1729 -61.8042 -3353.62 -47.4969 -66.9544 -48.8916 -1600.16 ENERGY: 3505 2625.6014 3634.9134 5648.7678 6.7214 -92405.3105 3127.3803 0.0000 0.0000 0.0000 -77361.9262 0.0000 -77361.9262 -77361.9262 0.0000 -2781.8865 -2759.7930 369451.9076 -2781.8865 -2759.7930 LINE MINIMIZER REDUCING GRADIENT FROM 2776.06 TO 2.77606 PRESSURE: 3506 -3337.7 -59.8605 -64.2809 -59.8605 -3363.15 -46.6863 -64.2809 -46.6863 -1613.7 GPRESSURE: 3506 -3321.86 -60.8229 -62.9056 -61.3074 -3349.41 -47.4297 -66.7153 -48.2306 -1598.76 ENERGY: 3506 2623.8780 3634.9776 5648.7923 6.7118 -92405.5341 3128.1115 0.0000 0.0000 0.0000 -77363.0629 0.0000 -77363.0629 -77363.0629 0.0000 -2771.5180 -2756.6767 369451.9076 -2771.5180 -2756.6767 PRESSURE: 3507 -3326.17 -59.2407 -63.9232 -59.2407 -3351.59 -45.7436 -63.9232 -45.7436 -1607.63 GPRESSURE: 3507 -3318.27 -59.4712 -62.686 -60.8306 -3345.39 -47.4459 -66.5226 -47.6471 -1597.49 ENERGY: 3507 2622.6518 3635.2058 5648.8225 6.7073 -92405.8934 3128.8838 0.0000 0.0000 0.0000 -77363.6222 0.0000 -77363.6222 -77363.6222 0.0000 -2761.7963 -2753.7173 369451.9076 -2761.7963 -2753.7173 PRESSURE: 3508 -3304.72 -58.0176 -63.1424 -58.0176 -3329.79 -43.8028 -63.1424 -43.8028 -1596.8 GPRESSURE: 3508 -3311.06 -56.7691 -62.142 -59.9112 -3337.2 -47.5052 -66.0213 -46.4964 -1594.96 ENERGY: 3508 2621.6916 3636.1542 5648.8999 6.7139 -92406.5235 3130.5583 0.0000 0.0000 0.0000 -77362.5056 0.0000 -77362.5056 -77362.5056 0.0000 -2743.7707 -2747.7392 369451.9076 -2743.7707 -2747.7392 LINE MINIMIZER BRACKET: DX 0.000551645 0.00110329 DU -0.559272 1.1166 DUDX -1524.31 -270.034 2251.35 PRESSURE: 3509 -3323.81 -59.1073 -63.8539 -59.1073 -3349.22 -45.539 -63.8539 -45.539 -1606.42 GPRESSURE: 3509 -3317.51 -59.1823 -62.6461 -60.7276 -3344.55 -47.4466 -66.486 -47.5219 -1597.24 ENERGY: 3509 2622.4569 3635.2747 5648.8296 6.7070 -92405.9743 3129.0519 0.0000 0.0000 0.0000 -77363.6542 0.0000 -77363.6542 -77363.6542 0.0000 -2759.8185 -2753.0998 369451.9076 -2759.8185 -2753.0998 LINE MINIMIZER BRACKET: DX 0.000116187 0.000987103 DU -0.0319768 1.14858 DUDX -270.034 -5.33909 2251.35 PRESSURE: 3510 -3321.83 -58.9825 -63.786 -58.9825 -3347.25 -45.3663 -63.786 -45.3663 -1605.39 GPRESSURE: 3510 -3316.87 -58.9255 -62.6 -60.6284 -3343.85 -47.4494 -66.4438 -47.4171 -1597 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510 2622.3086 3635.3391 5648.8358 6.7070 -92406.0421 3129.1962 0.0000 0.0000 0.0000 -77363.6555 0.0000 -77363.6555 -77363.6555 0.0000 -2758.1547 -2752.5749 369451.9076 -2758.1547 -2752.5749 LINE MINIMIZER BRACKET: DX 9.87103e-05 0.000888393 DU -0.00132167 1.1499 DUDX -5.33909 219.646 2251.35 PRESSURE: 3511 -3322.75 -59.0535 -63.8158 -59.0535 -3348.17 -45.4459 -63.8158 -45.4459 -1605.89 GPRESSURE: 3511 -3317.16 -59.0592 -62.6197 -60.688 -3344.17 -47.4458 -66.4618 -47.4642 -1597.13 ENERGY: 3511 2622.3765 3635.3081 5648.8328 6.7070 -92406.0080 3129.1280 0.0000 0.0000 0.0000 -77363.6556 0.0000 -77363.6556 -77363.6556 0.0000 -2758.9346 -2752.8203 369451.9076 -2758.9346 -2752.8203 LINE MINIMIZER BRACKET: DX 5.21909e-05 4.65194e-05 DU -0.00141951 9.78386e-05 DUDX -5.33909 113.605 219.646 LINE MINIMIZER REDUCING GRADIENT FROM 3489.3 TO 3.4893 PRESSURE: 3512 -3308.26 -59.8697 -64.6049 -59.8697 -3336.35 -46.3009 -64.6049 -46.3009 -1591.78 GPRESSURE: 3512 -3313.68 -59.2755 -63.4278 -61.6721 -3340.13 -49.4756 -67.3092 -48.6291 -1590.5 ENERGY: 3512 2620.3134 3635.7781 5648.8671 6.7020 -92406.1987 3129.6709 0.0000 0.0000 0.0000 -77364.8672 0.0000 -77364.8672 -77364.8672 0.0000 -2745.4605 -2748.1030 369451.9076 -2745.4605 -2748.1030 PRESSURE: 3513 -3294.44 -60.6648 -65.4718 -60.6648 -3325.18 -47.1005 -65.4718 -47.1005 -1578.32 GPRESSURE: 3513 -3310.17 -59.4751 -64.2958 -62.6431 -3336.12 -51.476 -68.215 -49.7705 -1583.98 ENERGY: 3513 2618.9165 3636.4477 5648.9069 6.7004 -92406.3922 3130.2622 0.0000 0.0000 0.0000 -77365.1584 0.0000 -77365.1584 -77365.1584 0.0000 -2732.6465 -2743.4250 369451.9076 -2732.6465 -2743.4250 PRESSURE: 3514 -3269.22 -62.0976 -67.1972 -62.0976 -3305.04 -48.7442 -67.1972 -48.7442 -1553.08 GPRESSURE: 3514 -3303.53 -59.7068 -65.9698 -64.4643 -3328.39 -55.6152 -69.9407 -52.1851 -1570.96 ENERGY: 3514 2618.1271 3638.3861 5649.0032 6.7073 -92406.9031 3131.5992 0.0000 0.0000 0.0000 -77363.0803 0.0000 -77363.0803 -77363.0803 0.0000 -2709.1137 -2734.2957 369451.9076 -2709.1137 -2734.2957 LINE MINIMIZER BRACKET: DX 0.000477806 0.000955611 DU -0.291218 2.07813 DUDX -1615.28 264.934 4054.68 PRESSURE: 3515 -3296.47 -60.5285 -65.3178 -60.5285 -3326.82 -47.0012 -65.3178 -47.0012 -1580.33 GPRESSURE: 3515 -3310.69 -59.429 -64.1429 -62.4787 -3336.72 -51.1923 -68.056 -49.6171 -1584.97 ENERGY: 3515 2619.0852 3636.3335 5648.9006 6.7004 -92406.3573 3130.1695 0.0000 0.0000 0.0000 -77365.1682 0.0000 -77365.1682 -77365.1682 0.0000 -2734.5397 -2744.1261 369451.9076 -2734.5397 -2744.1261 LINE MINIMIZER BRACKET: DX 0.000405423 7.23831e-05 DU -0.300955 0.0097367 DUDX -1615.28 -20.3393 264.934 PRESSURE: 3516 -3296.27 -60.5423 -65.3296 -60.5423 -3326.65 -47.0142 -65.3296 -47.0142 -1580.13 GPRESSURE: 3516 -3310.64 -59.4338 -64.1545 -62.4954 -3336.66 -51.2234 -68.0685 -49.6362 -1584.87 ENERGY: 3516 2619.0677 3636.3447 5648.9012 6.7004 -92406.3616 3130.1787 0.0000 0.0000 0.0000 -77365.1690 0.0000 -77365.1690 -77365.1690 0.0000 -2734.3505 -2744.0569 369451.9076 -2734.3505 -2744.0569 LINE MINIMIZER BRACKET: DX 7.23831e-06 6.51448e-05 DU -0.000793802 0.0105305 DUDX -20.3393 8.16019 264.934 PRESSURE: 3517 -3296.29 -60.5392 -65.3297 -60.5392 -3326.67 -47.0143 -65.3297 -47.0143 -1580.14 GPRESSURE: 3517 -3310.64 -59.4316 -64.1548 -62.492 -3336.66 -51.2218 -68.0684 -49.6358 -1584.88 ENERGY: 3517 2619.0694 3636.3436 5648.9011 6.7004 -92406.3579 3130.1778 0.0000 0.0000 0.0000 -77365.1656 0.0000 -77365.1656 -77365.1656 0.0000 -2734.3660 -2744.0603 369451.9076 -2734.3660 -2744.0603 LINE MINIMIZER BRACKET: DX 7.23831e-07 6.51448e-05 DU -0.00337263 0.0105305 DUDX 5.30864 8.16019 264.934 PRESSURE: 3518 -3296.27 -60.5423 -65.3296 -60.5423 -3326.65 -47.0142 -65.3296 -47.0142 -1580.13 GPRESSURE: 3518 -3310.64 -59.4338 -64.1545 -62.4954 -3336.66 -51.2234 -68.0685 -49.6362 -1584.87 ENERGY: 3518 2619.0677 3636.3447 5648.9012 6.7004 -92406.3616 3130.1787 0.0000 0.0000 0.0000 -77365.1690 0.0000 -77365.1690 -77365.1690 0.0000 -2734.3505 -2744.0569 369451.9076 -2734.3505 -2744.0569 LINE MINIMIZER REDUCING GRADIENT FROM 3000.75 TO 3.00075 PRESSURE: 3519 -3290.8 -59.874 -64.6192 -59.874 -3325.1 -46.5733 -64.6192 -46.5733 -1575.5 GPRESSURE: 3519 -3305.97 -58.5953 -63.4069 -62.1092 -3335.02 -50.621 -66.8269 -48.8449 -1581.78 ENERGY: 3519 2619.4448 3637.0761 5648.9308 6.6956 -92409.3831 3130.8194 0.0000 0.0000 0.0000 -77366.4164 0.0000 -77366.4164 -77366.4164 0.0000 -2730.4668 -2740.9213 369451.9076 -2730.4668 -2740.9213 PRESSURE: 3520 -3285.94 -59.1699 -63.9526 -59.1699 -3324.11 -46.1103 -63.9526 -46.1103 -1571.28 GPRESSURE: 3520 -3301.32 -57.7107 -62.6805 -61.6914 -3333.41 -50.0208 -65.6065 -48.0554 -1578.63 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520 2620.2741 3637.9526 5648.9648 6.6917 -92412.3990 3131.4972 0.0000 0.0000 0.0000 -77367.0185 0.0000 -77367.0185 -77367.0185 0.0000 -2727.1112 -2737.7866 369451.9076 -2727.1112 -2737.7866 PRESSURE: 3521 -3278.11 -57.7167 -62.5923 -57.7167 -3323.91 -45.1298 -62.5923 -45.1298 -1564.65 GPRESSURE: 3521 -3292.17 -55.8814 -61.1483 -60.8105 -3330.36 -48.847 -63.0727 -46.507 -1572.74 ENERGY: 3521 2623.2930 3640.1414 5649.0466 6.6869 -92418.6493 3132.9717 0.0000 0.0000 0.0000 -77366.5097 0.0000 -77366.5097 -77366.5097 0.0000 -2722.2247 -2731.7583 369451.9076 -2722.2247 -2731.7583 LINE MINIMIZER BRACKET: DX 0.000523322 0.00104664 DU -0.602058 0.508757 DUDX -1819.02 -632.173 1762.02 PRESSURE: 3522 -3283.52 -58.7228 -63.5522 -58.7228 -3323.79 -45.8661 -63.5522 -45.8661 -1569.2 GPRESSURE: 3522 -3298.76 -57.1579 -62.2424 -61.4077 -3332.5 -49.7075 -64.8833 -47.6406 -1576.95 ENERGY: 3522 2620.9432 3638.5124 5648.9861 6.6899 -92414.1563 3131.8975 0.0000 0.0000 0.0000 -77367.1271 0.0000 -77367.1271 -77367.1271 0.0000 -2725.5046 -2736.0713 369451.9076 -2725.5046 -2736.0713 LINE MINIMIZER BRACKET: DX 0.000295844 0.000750799 DU -0.108625 0.617382 DUDX -632.173 41.4472 1762.02 PRESSURE: 3523 -3283.76 -58.7633 -63.5916 -58.7633 -3323.79 -45.8837 -63.5916 -45.8837 -1569.42 GPRESSURE: 3523 -3299.03 -57.2091 -62.2862 -61.4314 -3332.57 -49.7315 -64.9551 -47.675 -1577.13 ENERGY: 3523 2620.8698 3638.4543 5648.9839 6.6901 -92413.9825 3131.8569 0.0000 0.0000 0.0000 -77367.1275 0.0000 -77367.1275 -77367.1275 0.0000 -2725.6597 -2736.2446 369451.9076 -2725.6597 -2736.2446 LINE MINIMIZER BRACKET: DX 0.00026626 2.95844e-05 DU -0.109026 0.00040102 DUDX -632.173 -26.0717 41.4472 PRESSURE: 3524 -3283.68 -58.7486 -63.5752 -58.7486 -3323.79 -45.8734 -63.5752 -45.8734 -1569.34 GPRESSURE: 3524 -3298.94 -57.1908 -62.2679 -61.4227 -3332.54 -49.7195 -64.9283 -47.6593 -1577.06 ENERGY: 3524 2620.8937 3638.4734 5648.9846 6.6901 -92414.0344 3131.8703 0.0000 0.0000 0.0000 -77367.1223 0.0000 -77367.1223 -77367.1223 0.0000 -2725.6029 -2736.1823 369451.9076 -2725.6029 -2736.1823 LINE MINIMIZER BRACKET: DX 0.00026626 9.73223e-06 DU -0.109026 0.00523031 DUDX -632.173 -26.0717 -3.87777 PRESSURE: 3525 -3283.76 -58.7633 -63.5916 -58.7633 -3323.79 -45.8837 -63.5916 -45.8837 -1569.42 GPRESSURE: 3525 -3299.03 -57.2091 -62.2862 -61.4314 -3332.57 -49.7315 -64.9551 -47.675 -1577.13 ENERGY: 3525 2620.8698 3638.4543 5648.9839 6.6901 -92413.9825 3131.8569 0.0000 0.0000 0.0000 -77367.1275 0.0000 -77367.1275 -77367.1275 0.0000 -2725.6597 -2736.2446 369451.9076 -2725.6597 -2736.2446 LINE MINIMIZER REDUCING GRADIENT FROM 3505.01 TO 3.50501 PRESSURE: 3526 -3286.34 -58.6522 -63.5049 -58.6522 -3324.92 -46.6504 -63.5049 -46.6504 -1570.79 GPRESSURE: 3526 -3297.72 -56.6205 -61.9024 -61.4553 -3332.21 -49.9787 -63.6218 -48.0332 -1576.54 ENERGY: 3526 2621.5034 3639.0740 5649.0073 6.6891 -92417.5183 3132.6939 0.0000 0.0000 0.0000 -77368.5506 0.0000 -77368.5506 -77368.5506 0.0000 -2727.3475 -2735.4886 369451.9076 -2727.3475 -2735.4886 PRESSURE: 3527 -3289.57 -58.5462 -63.5021 -58.5462 -3326.58 -47.4056 -63.5021 -47.4056 -1572.65 GPRESSURE: 3527 -3296.43 -56.0212 -61.5802 -61.4741 -3331.79 -50.2406 -62.3488 -48.4072 -1575.91 ENERGY: 3527 2622.6126 3639.8382 5649.0355 6.6915 -92421.0227 3133.5795 0.0000 0.0000 0.0000 -77369.2654 0.0000 -77369.2654 -77369.2654 0.0000 -2729.5985 -2734.7085 369451.9076 -2729.5985 -2734.7085 PRESSURE: 3528 -3297.85 -58.2592 -63.5957 -58.2592 -3331.77 -48.8421 -63.5957 -48.8421 -1578.07 GPRESSURE: 3528 -3293.76 -54.7334 -60.9612 -61.4426 -3331.01 -50.7805 -59.8178 -49.166 -1574.8 ENERGY: 3528 2626.2628 3641.8004 5649.1067 6.7066 -92428.0465 3135.5093 0.0000 0.0000 0.0000 -77368.6606 0.0000 -77368.6606 -77368.6606 0.0000 -2735.8935 -2733.1864 369451.9076 -2735.8935 -2733.1864 LINE MINIMIZER BRACKET: DX 0.000482046 0.000964092 DU -0.714766 0.604768 DUDX -2149.39 -786.817 1970.74 PRESSURE: 3529 -3291.59 -58.4829 -63.5237 -58.4829 -3327.74 -47.8431 -63.5237 -47.8431 -1573.95 GPRESSURE: 3529 -3295.65 -55.6811 -61.4119 -61.4844 -3331.53 -50.4159 -61.6507 -48.646 -1575.61 ENERGY: 3529 2623.4360 3640.3260 5649.0533 6.6943 -92422.9606 3134.0945 0.0000 0.0000 0.0000 -77369.3564 0.0000 -77369.3564 -77369.3564 0.0000 -2731.0954 -2734.2650 369451.9076 -2731.0954 -2734.2650 LINE MINIMIZER BRACKET: DX 0.000268213 0.00069588 DU -0.09102 0.695788 DUDX -786.817 -24.7029 1970.74 PRESSURE: 3530 -3292.16 -58.4766 -63.52 -58.4766 -3328.1 -47.9334 -63.52 -47.9334 -1574.33 GPRESSURE: 3530 -3295.47 -55.6025 -61.3579 -61.4975 -3331.48 -50.4409 -61.4588 -48.6849 -1575.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530 2623.6738 3640.4599 5649.0582 6.6953 -92423.4773 3134.2308 0.0000 0.0000 0.0000 -77369.3594 0.0000 -77369.3594 -77369.3594 0.0000 -2731.5283 -2734.1650 369451.9076 -2731.5283 -2734.1650 LINE MINIMIZER BRACKET: DX 6.9588e-05 0.000626292 DU -0.00297563 0.698764 DUDX -24.7029 173.649 1970.74 PRESSURE: 3531 -3291.95 -58.4847 -63.5239 -58.4847 -3327.96 -47.8993 -63.5239 -47.8993 -1574.18 GPRESSURE: 3531 -3295.56 -55.6398 -61.382 -61.4972 -3331.51 -50.4326 -61.5387 -48.6717 -1575.58 ENERGY: 3531 2623.5772 3640.4058 5649.0562 6.6949 -92423.2805 3134.1760 0.0000 0.0000 0.0000 -77369.3704 0.0000 -77369.3704 -77369.3704 0.0000 -2731.3641 -2734.2159 369451.9076 -2731.3641 -2734.2159 LINE MINIMIZER BRACKET: DX 4.1669e-05 2.7919e-05 DU -0.0139756 0.011 DUDX -24.7029 94.0059 173.649 PRESSURE: 3532 -3291.91 -58.4864 -63.5198 -58.4864 -3327.93 -47.8861 -63.5198 -47.8861 -1574.16 GPRESSURE: 3532 -3295.57 -55.646 -61.3809 -61.4977 -3331.51 -50.4231 -61.547 -48.6619 -1575.59 ENERGY: 3532 2623.5616 3640.3970 5649.0559 6.6948 -92423.2439 3134.1671 0.0000 0.0000 0.0000 -77369.3676 0.0000 -77369.3676 -77369.3676 0.0000 -2731.3329 -2734.2195 369451.9076 -2731.3329 -2734.2195 LINE MINIMIZER BRACKET: DX 4.56113e-06 2.7919e-05 DU -0.00283739 0.011 DUDX 80.9852 94.0059 173.649 PRESSURE: 3533 -3291.95 -58.4847 -63.5239 -58.4847 -3327.96 -47.8993 -63.5239 -47.8993 -1574.18 GPRESSURE: 3533 -3295.56 -55.6398 -61.382 -61.4972 -3331.51 -50.4326 -61.5387 -48.6717 -1575.58 ENERGY: 3533 2623.5772 3640.4058 5649.0562 6.6949 -92423.2805 3134.1760 0.0000 0.0000 0.0000 -77369.3704 0.0000 -77369.3704 -77369.3704 0.0000 -2731.3641 -2734.2159 369451.9076 -2731.3641 -2734.2159 LINE MINIMIZER REDUCING GRADIENT FROM 4375.55 TO 4.37555 PRESSURE: 3534 -3292.45 -60.7481 -62.5707 -60.7481 -3328.04 -49.587 -62.5707 -49.587 -1574.73 GPRESSURE: 3534 -3295.58 -57.2789 -60.2994 -63.3887 -3331.59 -51.8235 -59.7703 -49.6819 -1575.7 ENERGY: 3534 2622.5829 3640.1583 5649.0745 6.7023 -92424.3065 3135.0607 0.0000 0.0000 0.0000 -77370.7278 0.0000 -77370.7278 -77370.7278 0.0000 -2731.7396 -2734.2914 369451.9076 -2731.7396 -2734.2914 PRESSURE: 3535 -3293.75 -63.0775 -61.6378 -63.0775 -3328.99 -51.3282 -61.6378 -51.3282 -1575.97 GPRESSURE: 3535 -3295.59 -58.9804 -59.2039 -65.3476 -3331.78 -53.299 -57.9774 -50.7911 -1575.85 ENERGY: 3535 2622.2898 3640.1062 5649.0989 6.7141 -92425.3564 3136.0208 0.0000 0.0000 0.0000 -77371.1266 0.0000 -77371.1266 -77371.1266 0.0000 -2732.9043 -2734.4057 369451.9076 -2732.9043 -2734.4057 PRESSURE: 3536 -3298.8 -67.6142 -59.8677 -67.6142 -3333.26 -54.8096 -59.8677 -54.8096 -1580.61 GPRESSURE: 3536 -3295.62 -62.2529 -57.0097 -69.1551 -3332.21 -56.3497 -54.3681 -53.1239 -1576.3 ENERGY: 3536 2623.8168 3640.5889 5649.1666 6.7504 -92427.5046 3138.1906 0.0000 0.0000 0.0000 -77368.9912 0.0000 -77368.9912 -77368.9912 0.0000 -2737.5587 -2734.7074 369451.9076 -2737.5587 -2734.7074 LINE MINIMIZER BRACKET: DX 0.000422544 0.000845088 DU -0.398721 2.13532 DUDX -2125.17 141.217 4739.94 PRESSURE: 3537 -3293.63 -62.8419 -61.7205 -62.8419 -3328.87 -51.1524 -61.7205 -51.1524 -1575.81 GPRESSURE: 3537 -3295.63 -58.8073 -59.3047 -65.1503 -3331.77 -53.1483 -58.1477 -50.6772 -1575.84 ENERGY: 3537 2622.2875 3640.1026 5649.0962 6.7127 -92425.2667 3135.9212 0.0000 0.0000 0.0000 -77371.1464 0.0000 -77371.1464 -77371.1464 0.0000 -2732.7696 -2734.4100 369451.9076 -2732.7696 -2734.4100 LINE MINIMIZER BRACKET: DX 0.00038029 4.22544e-05 DU -0.41852 0.0197993 DUDX -2125.17 -86.1219 141.217 PRESSURE: 3538 -3293.65 -62.8705 -61.7115 -62.8705 -3328.89 -51.1713 -61.7115 -51.1713 -1575.83 GPRESSURE: 3538 -3295.63 -58.8297 -59.2939 -65.175 -3331.77 -53.1649 -58.13 -50.6898 -1575.84 ENERGY: 3538 2622.2874 3640.1029 5649.0965 6.7128 -92425.2795 3135.9312 0.0000 0.0000 0.0000 -77371.1487 0.0000 -77371.1487 -77371.1487 0.0000 -2732.7868 -2734.4137 369451.9076 -2732.7868 -2734.4137 LINE MINIMIZER BRACKET: DX 4.22544e-06 3.8029e-05 DU -0.00237262 0.0221719 DUDX -86.1219 -63.3431 141.217 PRESSURE: 3539 -3293.65 -62.8893 -61.705 -62.8893 -3328.89 -51.1819 -61.705 -51.1819 -1575.84 GPRESSURE: 3539 -3295.62 -58.8429 -59.2858 -65.1901 -3331.77 -53.1733 -58.1155 -50.6947 -1575.84 ENERGY: 3539 2622.2874 3640.1032 5649.0967 6.7130 -92425.2820 3135.9401 0.0000 0.0000 0.0000 -77371.1417 0.0000 -77371.1417 -77371.1417 0.0000 -2732.7928 -2734.4074 369451.9076 -2732.7928 -2734.4074 LINE MINIMIZER BRACKET: DX 4.22544e-06 3.8029e-06 DU -0.00237262 0.00708366 DUDX -86.1219 -63.3431 -42.8839 PRESSURE: 3540 -3293.65 -62.8705 -61.7115 -62.8705 -3328.89 -51.1713 -61.7115 -51.1713 -1575.83 GPRESSURE: 3540 -3295.63 -58.8297 -59.2939 -65.175 -3331.77 -53.1649 -58.13 -50.6898 -1575.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540 2622.2874 3640.1029 5649.0965 6.7128 -92425.2795 3135.9312 0.0000 0.0000 0.0000 -77371.1487 0.0000 -77371.1487 -77371.1487 0.0000 -2732.7868 -2734.4137 369451.9076 -2732.7868 -2734.4137 LINE MINIMIZER REDUCING GRADIENT FROM 3086.73 TO 3.08673 PRESSURE: 3541 -3291.64 -61.7012 -61.6596 -61.7012 -3330.62 -50.1164 -61.6596 -50.1164 -1576.88 GPRESSURE: 3541 -3296.62 -58.0838 -59.9847 -63.7703 -3333.28 -51.5494 -58.3202 -48.5293 -1579.49 ENERGY: 3541 2620.4622 3638.7010 5649.0941 6.7130 -92423.8726 3136.6117 0.0000 0.0000 0.0000 -77372.2905 0.0000 -77372.2905 -77372.2905 0.0000 -2733.0467 -2736.4620 369451.9076 -2733.0467 -2736.4620 PRESSURE: 3542 -3290.31 -60.4684 -61.5297 -60.4684 -3332.94 -49.0947 -61.5297 -49.0947 -1578.4 GPRESSURE: 3542 -3297.7 -57.2787 -60.5681 -62.3001 -3334.84 -49.9885 -58.4058 -46.423 -1583.15 ENERGY: 3542 2619.1728 3637.4756 5649.0965 6.7147 -92422.5129 3137.3469 0.0000 0.0000 0.0000 -77372.7064 0.0000 -77372.7064 -77372.7064 0.0000 -2733.8805 -2738.5653 369451.9076 -2733.8805 -2738.5653 PRESSURE: 3543 -3289.32 -58.0401 -61.4251 -58.0401 -3339.45 -46.9555 -61.4251 -46.9555 -1583.01 GPRESSURE: 3543 -3299.86 -55.6967 -61.8125 -59.4001 -3338.25 -46.8349 -58.6395 -42.1901 -1590.68 ENERGY: 3543 2618.2012 3635.5551 5649.1157 6.7225 -92419.9353 3138.9947 0.0000 0.0000 0.0000 -77371.3462 0.0000 -77371.3462 -77371.3462 0.0000 -2737.2589 -2742.9285 369451.9076 -2737.2589 -2742.9285 LINE MINIMIZER BRACKET: DX 0.000511077 0.00102215 DU -0.415898 1.36028 DUDX -1615.63 -138.877 2838.61 PRESSURE: 3544 -3290.12 -60.233 -61.4986 -60.233 -3333.5 -48.8771 -61.4986 -48.8771 -1578.78 GPRESSURE: 3544 -3297.94 -57.1283 -60.6748 -62.0174 -3335.2 -49.6657 -58.4145 -45.9917 -1583.9 ENERGY: 3544 2618.9792 3637.2517 5649.0976 6.7152 -92422.2658 3137.5007 0.0000 0.0000 0.0000 -77372.7214 0.0000 -77372.7214 -77372.7214 0.0000 -2734.1360 -2739.0130 369451.9076 -2734.1360 -2739.0130 LINE MINIMIZER BRACKET: DX 0.000102215 0.000919939 DU -0.014961 1.37524 DUDX -138.877 157.388 2838.61 PRESSURE: 3545 -3290.17 -60.2882 -61.5008 -60.2882 -3333.35 -48.9243 -61.5008 -48.9243 -1578.68 GPRESSURE: 3545 -3297.88 -57.1607 -60.6416 -62.0849 -3335.1 -49.741 -58.4066 -46.0946 -1583.71 ENERGY: 3545 2619.0273 3637.3090 5649.0973 6.7150 -92422.3285 3137.4606 0.0000 0.0000 0.0000 -77372.7191 0.0000 -77372.7191 -77372.7191 0.0000 -2734.0664 -2738.8959 369451.9076 -2734.0664 -2738.8959 LINE MINIMIZER BRACKET: DX 2.64809e-05 0.000919939 DU -0.00226026 1.37524 DUDX 80.5779 157.388 2838.61 PRESSURE: 3546 -3290.12 -60.233 -61.4986 -60.233 -3333.5 -48.8771 -61.4986 -48.8771 -1578.78 GPRESSURE: 3546 -3297.94 -57.1283 -60.6748 -62.0174 -3335.2 -49.6657 -58.4145 -45.9917 -1583.9 ENERGY: 3546 2618.9792 3637.2517 5649.0976 6.7152 -92422.2658 3137.5007 0.0000 0.0000 0.0000 -77372.7214 0.0000 -77372.7214 -77372.7214 0.0000 -2734.1360 -2739.0130 369451.9076 -2734.1360 -2739.0130 LINE MINIMIZER REDUCING GRADIENT FROM 3167.65 TO 3.16765 PRESSURE: 3547 -3296.48 -59.9784 -60.7081 -59.9784 -3340.78 -49.9128 -60.7081 -49.9128 -1582.17 GPRESSURE: 3547 -3298.96 -58.1134 -60.7894 -61.9235 -3337.44 -50.3251 -57.6957 -46.723 -1584.66 ENERGY: 3547 2619.4088 3636.0113 5649.1115 6.7099 -92423.6291 3138.4472 0.0000 0.0000 0.0000 -77373.9405 0.0000 -77373.9405 -77373.9405 0.0000 -2739.8086 -2740.3519 369451.9076 -2739.8086 -2740.3519 PRESSURE: 3548 -3303.43 -59.7174 -59.8862 -59.7174 -3348.5 -50.9979 -59.8862 -50.9979 -1586.02 GPRESSURE: 3548 -3299.98 -59.0972 -60.8489 -61.8266 -3339.58 -51.0494 -56.926 -47.5229 -1585.38 ENERGY: 3548 2620.3070 3634.9448 5649.1309 6.7069 -92424.9468 3139.4552 0.0000 0.0000 0.0000 -77374.4020 0.0000 -77374.4020 -77374.4020 0.0000 -2745.9816 -2741.6459 369451.9076 -2745.9816 -2741.6459 PRESSURE: 3549 -3319.2 -59.1471 -58.2235 -59.1471 -3365.82 -53.1248 -58.2235 -53.1248 -1595.39 GPRESSURE: 3549 -3302.12 -61.025 -60.8832 -61.6012 -3344.05 -52.5007 -55.2821 -49.1384 -1587.04 ENERGY: 3549 2623.5148 3633.3338 5649.1858 6.7080 -92427.7508 3141.6723 0.0000 0.0000 0.0000 -77373.3361 0.0000 -77373.3361 -77373.3361 0.0000 -2760.1355 -2744.4048 369451.9076 -2760.1355 -2744.4048 LINE MINIMIZER BRACKET: DX 0.000482403 0.000964805 DU -0.461584 1.06589 DUDX -1738.62 -299.296 2618.22 PRESSURE: 3550 -3304.97 -59.6655 -59.7065 -59.6655 -3350.22 -51.2342 -59.7065 -51.2342 -1586.92 GPRESSURE: 3550 -3300.18 -59.31 -60.8561 -61.8088 -3340.04 -51.2108 -56.7537 -47.7005 -1585.55 TIMING: 3550 CPU: 493.539, 0.139862/step Wall: 493.539, 0.139862/step, 0.0174828 hours remaining, 2583.632812 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: 3550 2620.5591 3634.7399 5649.1357 6.7066 -92425.2303 3139.6784 0.0000 0.0000 0.0000 -77374.4106 0.0000 -77374.4106 -77374.4106 0.0000 -2747.3708 -2741.9254 369451.9076 -2747.3708 -2741.9254 LINE MINIMIZER BRACKET: DX 0.00010283 0.000861975 DU -0.00853536 1.07443 DUDX -299.296 8.94336 2618.22 PRESSURE: 3551 -3304.82 -59.6669 -59.7173 -59.6669 -3350.04 -51.2147 -59.7173 -51.2147 -1586.82 GPRESSURE: 3551 -3300.16 -59.2856 -60.8484 -61.8067 -3339.98 -51.1985 -56.7637 -47.6868 -1585.53 ENERGY: 3551 2620.5330 3634.7601 5649.1352 6.7066 -92425.1977 3139.6559 0.0000 0.0000 0.0000 -77374.4069 0.0000 -77374.4069 -77374.4069 0.0000 -2747.2263 -2741.8932 369451.9076 -2747.2263 -2741.8932 LINE MINIMIZER BRACKET: DX 1.0283e-05 0.000861975 DU -0.00364641 1.07443 DUDX -21.8818 8.94336 2618.22 PRESSURE: 3552 -3304.96 -59.6665 -59.7077 -59.6665 -3350.2 -51.2319 -59.7077 -51.2319 -1586.91 GPRESSURE: 3552 -3300.18 -59.3085 -60.8555 -61.8094 -3340.04 -51.2091 -56.7548 -47.6986 -1585.55 ENERGY: 3552 2620.5565 3634.7419 5649.1356 6.7066 -92425.2280 3139.6761 0.0000 0.0000 0.0000 -77374.4111 0.0000 -77374.4111 -77374.4111 0.0000 -2747.3573 -2741.9232 369451.9076 -2747.3573 -2741.9232 LINE MINIMIZER BRACKET: DX 9.25474e-06 1.0283e-06 DU -0.00422154 0.000575127 DUDX -21.8818 5.85631 8.94336 PRESSURE: 3553 -3304.94 -59.6666 -59.7061 -59.6666 -3350.19 -51.2301 -59.7061 -51.2301 -1586.9 GPRESSURE: 3553 -3300.17 -59.3064 -60.852 -61.8091 -3340.03 -51.2079 -56.7532 -47.6975 -1585.55 ENERGY: 3553 2620.5541 3634.7437 5649.1356 6.7066 -92425.2224 3139.6741 0.0000 0.0000 0.0000 -77374.4082 0.0000 -77374.4082 -77374.4082 0.0000 -2747.3416 -2741.9176 369451.9076 -2747.3416 -2741.9176 LINE MINIMIZER BRACKET: DX 9.25474e-07 1.0283e-06 DU -0.002944 0.000575127 DUDX 3.08961 5.85631 8.94336 PRESSURE: 3554 -3304.96 -59.6665 -59.7078 -59.6665 -3350.2 -51.2319 -59.7078 -51.2319 -1586.91 GPRESSURE: 3554 -3300.18 -59.3085 -60.8556 -61.8094 -3340.04 -51.2091 -56.7548 -47.6986 -1585.55 ENERGY: 3554 2620.5565 3634.7419 5649.1356 6.7066 -92425.2280 3139.6761 0.0000 0.0000 0.0000 -77374.4112 0.0000 -77374.4112 -77374.4112 0.0000 -2747.3573 -2741.9232 369451.9076 -2747.3573 -2741.9232 LINE MINIMIZER REDUCING GRADIENT FROM 3419.89 TO 3.41989 PRESSURE: 3555 -3313.52 -60.078 -58.5748 -60.078 -3354.63 -53.2019 -58.5748 -53.2019 -1591.38 GPRESSURE: 3555 -3299.32 -60.5827 -59.9393 -62.1074 -3338.91 -53.7427 -55.3618 -50.3681 -1582.78 ENERGY: 3555 2622.6411 3634.3840 5649.1629 6.7044 -92429.1704 3140.6110 0.0000 0.0000 0.0000 -77375.6671 0.0000 -77375.6671 -77375.6671 0.0000 -2753.1778 -2740.3371 369451.9076 -2753.1778 -2740.3371 PRESSURE: 3556 -3322.72 -60.4956 -57.4148 -60.4956 -3359.71 -55.1705 -57.4148 -55.1705 -1596.44 GPRESSURE: 3556 -3298.49 -61.8589 -58.9744 -62.4097 -3337.84 -56.2881 -53.9112 -53.0572 -1580.09 ENERGY: 3556 2625.2474 3634.1980 5649.1959 6.7053 -92433.1640 3141.6102 0.0000 0.0000 0.0000 -77376.2072 0.0000 -77376.2072 -77376.2072 0.0000 -2759.6210 -2738.8067 369451.9076 -2759.6210 -2738.8067 PRESSURE: 3557 -3342.88 -61.2439 -55.0674 -61.2439 -3371.7 -59.1003 -55.0674 -59.1003 -1608.1 GPRESSURE: 3557 -3296.75 -64.3049 -56.9549 -62.9169 -3335.79 -61.4361 -50.9181 -58.5024 -1574.7 ENERGY: 3557 2632.0346 3634.3418 5649.2789 6.7166 -92441.1714 3143.8195 0.0000 0.0000 0.0000 -77374.9799 0.0000 -77374.9799 -77374.9799 0.0000 -2774.2240 -2735.7505 369451.9076 -2774.2240 -2735.7505 LINE MINIMIZER BRACKET: DX 0.000473765 0.00094753 DU -0.540076 1.22724 DUDX -1846.68 -261.301 2956.31 PRESSURE: 3558 -3324.65 -60.5714 -57.2017 -60.5714 -3360.77 -55.5626 -57.2017 -55.5626 -1597.49 GPRESSURE: 3558 -3298.34 -62.1044 -58.7987 -62.4607 -3337.61 -56.7963 -53.6382 -53.5981 -1579.52 ENERGY: 3558 2625.8315 3634.1814 5649.2032 6.7059 -92433.9538 3141.8182 0.0000 0.0000 0.0000 -77376.2137 0.0000 -77376.2137 -77376.2137 0.0000 -2760.9684 -2738.4904 369451.9076 -2760.9684 -2738.4904 LINE MINIMIZER BRACKET: DX 9.4753e-05 0.000852777 DU -0.00654082 1.23378 DUDX -261.301 57.4513 2956.31 PRESSURE: 3559 -3324.22 -60.5538 -57.2447 -60.5538 -3360.54 -55.4769 -57.2447 -55.4769 -1597.26 GPRESSURE: 3559 -3298.39 -62.0478 -58.8339 -62.4491 -3337.68 -56.6847 -53.6951 -53.4786 -1579.67 ENERGY: 3559 2625.6970 3634.1845 5649.2015 6.7058 -92433.7902 3141.7707 0.0000 0.0000 0.0000 -77376.2307 0.0000 -77376.2307 -77376.2307 0.0000 -2760.6769 -2738.5788 369451.9076 -2760.6769 -2738.5788 LINE MINIMIZER BRACKET: DX 7.32333e-05 2.15197e-05 DU -0.0235877 0.0170469 DUDX -261.301 -14.9796 57.4513 PRESSURE: 3560 -3324.27 -60.5491 -57.2388 -60.5491 -3360.57 -55.484 -57.2388 -55.484 -1597.29 GPRESSURE: 3560 -3298.39 -62.0473 -58.8289 -62.4436 -3337.68 -56.6942 -53.6878 -53.4891 -1579.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560 2625.7104 3634.1842 5649.2017 6.7058 -92433.8104 3141.7755 0.0000 0.0000 0.0000 -77376.2329 0.0000 -77376.2329 -77376.2329 0.0000 -2760.7100 -2738.5737 369451.9076 -2760.7100 -2738.5737 LINE MINIMIZER BRACKET: DX 2.15197e-06 1.93677e-05 DU -0.00214156 0.0191885 DUDX -14.9796 -7.7515 57.4513 PRESSURE: 3561 -3324.31 -60.5509 -57.2345 -60.5509 -3360.59 -55.4899 -57.2345 -55.4899 -1597.31 GPRESSURE: 3561 -3298.38 -62.0527 -58.8253 -62.4448 -3337.67 -56.7026 -53.6822 -53.4981 -1579.64 ENERGY: 3561 2625.7224 3634.1839 5649.2018 6.7058 -92433.8252 3141.7797 0.0000 0.0000 0.0000 -77376.2315 0.0000 -77376.2315 -77376.2315 0.0000 -2760.7363 -2738.5659 369451.9076 -2760.7363 -2738.5659 LINE MINIMIZER BRACKET: DX 2.15197e-06 1.93677e-06 DU -0.00214156 0.00139715 DUDX -14.9796 -7.7515 -1.23282 PRESSURE: 3562 -3324.27 -60.5491 -57.2388 -60.5491 -3360.57 -55.484 -57.2388 -55.484 -1597.29 GPRESSURE: 3562 -3298.39 -62.0473 -58.8289 -62.4436 -3337.68 -56.6942 -53.6878 -53.4891 -1579.65 ENERGY: 3562 2625.7104 3634.1842 5649.2017 6.7058 -92433.8104 3141.7755 0.0000 0.0000 0.0000 -77376.2329 0.0000 -77376.2329 -77376.2329 0.0000 -2760.7100 -2738.5737 369451.9076 -2760.7100 -2738.5737 LINE MINIMIZER REDUCING GRADIENT FROM 3436.76 TO 3.43676 PRESSURE: 3563 -3320.64 -58.9638 -58.5465 -58.9638 -3355.01 -53.7112 -58.5465 -53.7112 -1596.73 GPRESSURE: 3563 -3295.44 -60.4626 -59.9831 -60.1247 -3333.81 -55.3045 -54.7426 -51.9202 -1578.26 ENERGY: 3563 2626.1887 3634.0392 5649.2300 6.7049 -92436.0104 3142.4278 0.0000 0.0000 0.0000 -77377.4198 0.0000 -77377.4198 -77377.4198 0.0000 -2757.4614 -2735.8351 369451.9076 -2757.4614 -2735.8351 PRESSURE: 3564 -3317.53 -57.3819 -59.8215 -57.3819 -3350.24 -51.9871 -59.8215 -51.9871 -1596.77 GPRESSURE: 3564 -3292.4 -58.888 -61.0895 -57.8193 -3330.13 -53.9862 -55.746 -50.4268 -1576.95 ENERGY: 3564 2627.2743 3634.0837 5649.2634 6.7065 -92438.2503 3143.1439 0.0000 0.0000 0.0000 -77377.7785 0.0000 -77377.7785 -77377.7785 0.0000 -2754.8464 -2733.1611 369451.9076 -2754.8464 -2733.1611 PRESSURE: 3565 -3313.38 -54.1009 -62.482 -54.1009 -3342.51 -48.4355 -62.482 -48.4355 -1598.37 GPRESSURE: 3565 -3286.58 -55.635 -63.3622 -53.1077 -3322.83 -51.3007 -57.8005 -47.4243 -1574.31 ENERGY: 3565 2631.2698 3634.7419 5649.3456 6.7170 -92442.7667 3144.7832 0.0000 0.0000 0.0000 -77375.9092 0.0000 -77375.9092 -77375.9092 0.0000 -2751.4187 -2727.9090 369451.9076 -2751.4187 -2727.9090 LINE MINIMIZER BRACKET: DX 0.000470562 0.000941123 DU -0.358746 1.86929 DUDX -1627.63 190.411 3860.76 PRESSURE: 3566 -3317.83 -57.5332 -59.6922 -57.5332 -3350.68 -52.1586 -59.6922 -52.1586 -1596.74 GPRESSURE: 3566 -3292.72 -59.0376 -60.9778 -58.0436 -3330.5 -54.1155 -55.6448 -50.5742 -1577.07 ENERGY: 3566 2627.1384 3634.0707 5649.2598 6.7062 -92438.0276 3143.0693 0.0000 0.0000 0.0000 -77377.7831 0.0000 -77377.7831 -77377.7831 0.0000 -2755.0827 -2733.4287 369451.9076 -2755.0827 -2733.4287 LINE MINIMIZER BRACKET: DX 0.000423505 4.70562e-05 DU -0.36333 0.00458454 DUDX -1627.63 8.1653 190.411 PRESSURE: 3567 -3318.09 -57.6742 -59.5653 -57.6742 -3351.1 -52.3178 -59.5653 -52.3178 -1596.73 GPRESSURE: 3567 -3293 -59.1779 -60.8663 -58.2483 -3330.83 -54.2389 -55.543 -50.7119 -1577.2 ENERGY: 3567 2627.0213 3634.0607 5649.2566 6.7060 -92437.8308 3143.0027 0.0000 0.0000 0.0000 -77377.7835 0.0000 -77377.7835 -77377.7835 0.0000 -2755.3043 -2733.6746 369451.9076 -2755.3043 -2733.6746 LINE MINIMIZER BRACKET: DX 0.000381155 4.23505e-05 DU -0.363733 0.000402474 DUDX -1627.63 -155.837 8.1653 PRESSURE: 3568 -3317.97 -57.6149 -59.6269 -57.6149 -3350.91 -52.2423 -59.6269 -52.2423 -1596.74 GPRESSURE: 3568 -3292.86 -59.1187 -60.9207 -58.1588 -3330.68 -54.1808 -55.5931 -50.6463 -1577.15 ENERGY: 3568 2627.0759 3634.0652 5649.2581 6.7061 -92437.9267 3143.0340 0.0000 0.0000 0.0000 -77377.7874 0.0000 -77377.7874 -77377.7874 0.0000 -2755.2026 -2733.5619 369451.9076 -2755.2026 -2733.5619 LINE MINIMIZER BRACKET: DX 1.99582e-05 2.23924e-05 DU -0.00388577 0.00428824 DUDX -155.837 -78.5363 8.1653 PRESSURE: 3569 -3317.95 -57.6057 -59.6391 -57.6057 -3350.88 -52.2309 -59.6391 -52.2309 -1596.74 GPRESSURE: 3569 -3292.85 -59.1095 -60.9316 -58.1446 -3330.66 -54.1722 -55.6032 -50.6367 -1577.14 ENERGY: 3569 2627.0849 3634.0660 5649.2584 6.7061 -92437.9485 3143.0392 0.0000 0.0000 0.0000 -77377.7940 0.0000 -77377.7940 -77377.7940 0.0000 -2755.1925 -2733.5500 369451.9076 -2755.1925 -2733.5500 LINE MINIMIZER BRACKET: DX 3.2562e-06 1.91362e-05 DU -0.00655965 0.0108479 DUDX -78.5363 -65.9274 8.1653 PRESSURE: 3570 -3317.94 -57.596 -59.6415 -57.596 -3350.86 -52.2229 -59.6415 -52.2229 -1596.74 GPRESSURE: 3570 -3292.83 -59.0995 -60.9334 -58.132 -3330.64 -54.1659 -55.6047 -50.6297 -1577.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570 2627.0902 3634.0664 5649.2585 6.7061 -92437.9530 3143.0422 0.0000 0.0000 0.0000 -77377.7895 0.0000 -77377.7895 -77377.7895 0.0000 -2755.1779 -2733.5343 369451.9076 -2755.1779 -2733.5343 LINE MINIMIZER BRACKET: DX 3.2562e-06 1.91362e-06 DU -0.00655965 0.00443963 DUDX -78.5363 -65.9274 -58.5365 PRESSURE: 3571 -3317.95 -57.6057 -59.6391 -57.6057 -3350.88 -52.2309 -59.6391 -52.2309 -1596.74 GPRESSURE: 3571 -3292.85 -59.1095 -60.9316 -58.1446 -3330.66 -54.1722 -55.6032 -50.6367 -1577.14 ENERGY: 3571 2627.0849 3634.0660 5649.2584 6.7061 -92437.9485 3143.0392 0.0000 0.0000 0.0000 -77377.7940 0.0000 -77377.7940 -77377.7940 0.0000 -2755.1925 -2733.5500 369451.9076 -2755.1925 -2733.5500 LINE MINIMIZER REDUCING GRADIENT FROM 3297.44 TO 3.29744 PRESSURE: 3572 -3301.37 -58.0158 -59.6062 -58.0158 -3339.29 -51.8591 -59.6062 -51.8591 -1585.19 GPRESSURE: 3572 -3287.69 -59.3101 -61.0188 -57.8622 -3328 -53.3259 -55.5015 -49.9316 -1574.01 ENERGY: 3572 2625.0686 3633.6100 5649.2965 6.7022 -92437.4323 3143.6442 0.0000 0.0000 0.0000 -77379.1108 0.0000 -77379.1108 -77379.1108 0.0000 -2741.9474 -2729.8998 369451.9076 -2741.9474 -2729.8998 PRESSURE: 3573 -3285.38 -58.4005 -59.5668 -58.4005 -3328.19 -51.4472 -59.5668 -51.4472 -1574.12 GPRESSURE: 3573 -3282.54 -59.4928 -61.0877 -57.5633 -3325.27 -52.4564 -55.381 -49.2081 -1570.87 ENERGY: 3573 2623.4408 3633.2884 5649.3389 6.6999 -92436.9018 3144.3025 0.0000 0.0000 0.0000 -77379.8313 0.0000 -77379.8313 -77379.8313 0.0000 -2729.2286 -2726.2262 369451.9076 -2729.2286 -2726.2262 PRESSURE: 3574 -3255.04 -59.045 -59.3921 -59.045 -3307.78 -50.6637 -59.3921 -50.6637 -1553.48 GPRESSURE: 3574 -3272.14 -59.7372 -61.1083 -56.8409 -3319.9 -50.8129 -55.0183 -47.8744 -1564.61 ENERGY: 3574 2621.3478 3633.0487 5649.4362 6.7003 -92435.8694 3145.7907 0.0000 0.0000 0.0000 -77379.5458 0.0000 -77379.5458 -77379.5458 0.0000 -2705.4353 -2718.8842 369451.9076 -2705.4353 -2718.8842 LINE MINIMIZER BRACKET: DX 0.00048098 0.00096196 DU -0.720554 0.285511 DUDX -2115.31 -930.146 1459.89 PRESSURE: 3575 -3273.66 -58.657 -59.4981 -58.657 -3320.19 -51.1759 -59.4981 -51.1759 -1566.11 GPRESSURE: 3575 -3278.65 -59.5971 -61.0966 -57.3013 -3323.23 -51.8537 -55.2444 -48.7152 -1568.54 ENERGY: 3575 2622.4651 3633.1342 5649.3738 6.6993 -92436.5373 3144.8387 0.0000 0.0000 0.0000 -77380.0262 0.0000 -77380.0262 -77380.0262 0.0000 -2719.9853 -2723.4753 369451.9076 -2719.9853 -2723.4753 LINE MINIMIZER BRACKET: DX 0.00036463 0.00059733 DU -0.194838 0.480349 DUDX -930.146 -27.6321 1459.89 PRESSURE: 3576 -3271.76 -58.6968 -59.4799 -58.6968 -3318.93 -51.1312 -59.4799 -51.1312 -1564.82 GPRESSURE: 3576 -3278 -59.6127 -61.0902 -57.2563 -3322.92 -51.7562 -55.2156 -48.6369 -1568.15 ENERGY: 3576 2622.3265 3633.1164 5649.3797 6.6993 -92436.4790 3144.9298 0.0000 0.0000 0.0000 -77380.0274 0.0000 -77380.0274 -77380.0274 0.0000 -2718.5019 -2723.0262 369451.9076 -2718.5019 -2723.0262 LINE MINIMIZER BRACKET: DX 5.9733e-05 0.000537597 DU -0.00123518 0.481584 DUDX -27.6321 120.542 1459.89 PRESSURE: 3577 -3272.57 -58.6886 -59.4899 -58.6886 -3319.47 -51.153 -59.4899 -51.153 -1565.36 GPRESSURE: 3577 -3278.28 -59.6157 -61.0948 -57.2832 -3323.06 -51.8006 -55.23 -48.6741 -1568.31 ENERGY: 3577 2622.3849 3633.1237 5649.3772 6.6993 -92436.5024 3144.8908 0.0000 0.0000 0.0000 -77380.0265 0.0000 -77380.0265 -77380.0265 0.0000 -2719.1325 -2723.2164 369451.9076 -2719.1325 -2723.2164 LINE MINIMIZER BRACKET: DX 2.54933e-05 0.000537597 DU -0.000884683 0.481584 DUDX 57.2545 120.542 1459.89 PRESSURE: 3578 -3271.76 -58.6968 -59.4799 -58.6968 -3318.93 -51.1312 -59.4799 -51.1312 -1564.82 GPRESSURE: 3578 -3278 -59.6127 -61.0902 -57.2563 -3322.92 -51.7562 -55.2156 -48.6369 -1568.15 ENERGY: 3578 2622.3265 3633.1164 5649.3797 6.6993 -92436.4790 3144.9298 0.0000 0.0000 0.0000 -77380.0274 0.0000 -77380.0274 -77380.0274 0.0000 -2718.5019 -2723.0262 369451.9076 -2718.5019 -2723.0262 LINE MINIMIZER REDUCING GRADIENT FROM 3843.79 TO 3.84379 PRESSURE: 3579 -3262.96 -59.1073 -57.4074 -59.1073 -3312.33 -54.1445 -57.4074 -54.1445 -1554.53 GPRESSURE: 3579 -3273.86 -60.5184 -59.52 -58.0927 -3320.7 -54.7689 -53.2715 -52.4114 -1561.86 ENERGY: 3579 2621.3897 3633.5486 5649.4345 6.6969 -92438.2930 3146.0292 0.0000 0.0000 0.0000 -77381.1941 0.0000 -77381.1941 -77381.1941 0.0000 -2709.9370 -2718.8062 369451.9076 -2709.9370 -2718.8062 PRESSURE: 3580 -3254.94 -59.5514 -55.2421 -59.5514 -3306.37 -57.0961 -55.2421 -57.0961 -1544.94 GPRESSURE: 3580 -3269.8 -61.4588 -57.8563 -58.9641 -3318.43 -57.7482 -51.2301 -56.1574 -1555.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580 2621.0629 3634.1747 5649.4940 6.6957 -92440.1219 3147.1941 0.0000 0.0000 0.0000 -77381.5005 0.0000 -77381.5005 -77381.5005 0.0000 -2702.0825 -2714.6277 369451.9076 -2702.0825 -2714.6277 PRESSURE: 3581 -3241.09 -60.314 -50.9815 -60.314 -3296.94 -62.9082 -50.9815 -62.9082 -1527.69 GPRESSURE: 3581 -3261.78 -63.2258 -54.5866 -60.5907 -3314.28 -63.7203 -47.21 -63.6802 -1543.33 ENERGY: 3581 2622.2488 3636.0079 5649.6274 6.6967 -92443.9005 3149.7363 0.0000 0.0000 0.0000 -77379.5835 0.0000 -77379.5835 -77379.5835 0.0000 -2688.5724 -2706.4648 369451.9076 -2688.5724 -2706.4648 LINE MINIMIZER BRACKET: DX 0.000430449 0.000860899 DU -0.306426 1.91701 DUDX -1847.24 160.921 4227.22 PRESSURE: 3582 -3255.73 -59.5038 -55.4731 -59.5038 -3306.88 -56.7949 -55.4731 -56.7949 -1545.86 GPRESSURE: 3582 -3270.22 -61.3612 -58.0375 -58.8752 -3318.6 -57.4427 -51.4484 -55.7754 -1556.26 ENERGY: 3582 2621.0680 3634.1034 5649.4879 6.6957 -92439.9251 3147.0746 0.0000 0.0000 0.0000 -77381.4956 0.0000 -77381.4956 -77381.4956 0.0000 -2702.8222 -2715.0307 369451.9076 -2702.8222 -2715.0307 LINE MINIMIZER BRACKET: DX 4.30449e-05 0.000860899 DU -0.00496065 1.91701 DUDX -40.5185 160.921 4227.22 PRESSURE: 3583 -3255.17 -59.5372 -55.3102 -59.5372 -3306.52 -57.0109 -55.3102 -57.0109 -1545.2 GPRESSURE: 3583 -3269.92 -61.4297 -57.9095 -58.9379 -3318.48 -57.6615 -51.2945 -56.0485 -1555.82 ENERGY: 3583 2621.0637 3634.1537 5649.4922 6.6957 -92440.0627 3147.1592 0.0000 0.0000 0.0000 -77381.4981 0.0000 -77381.4981 -77381.4981 0.0000 -2702.2953 -2714.7427 369451.9076 -2702.2953 -2714.7427 LINE MINIMIZER BRACKET: DX 1.25411e-05 0.000860899 DU -0.00240668 1.91701 DUDX 102.21 160.921 4227.22 PRESSURE: 3584 -3254.94 -59.5514 -55.2421 -59.5514 -3306.37 -57.0961 -55.2421 -57.0961 -1544.94 GPRESSURE: 3584 -3269.8 -61.4588 -57.8563 -58.9641 -3318.43 -57.7482 -51.2301 -56.1574 -1555.65 ENERGY: 3584 2621.0629 3634.1747 5649.4940 6.6957 -92440.1219 3147.1941 0.0000 0.0000 0.0000 -77381.5005 0.0000 -77381.5005 -77381.5005 0.0000 -2702.0825 -2714.6277 369451.9076 -2702.0825 -2714.6277 LINE MINIMIZER REDUCING GRADIENT FROM 3382.53 TO 3.38253 PRESSURE: 3585 -3257.36 -58.6664 -55.2515 -58.6664 -3306.8 -55.6856 -55.2515 -55.6856 -1545.89 GPRESSURE: 3585 -3268.2 -60.7835 -58.1222 -58.6014 -3316.6 -56.8967 -51.6862 -55.7608 -1552.8 ENERGY: 3585 2622.0578 3635.3932 5649.5357 6.6937 -92444.7591 3148.4038 0.0000 0.0000 0.0000 -77382.6750 0.0000 -77382.6750 -77382.6750 0.0000 -2703.3499 -2712.5328 369451.9076 -2703.3499 -2712.5328 PRESSURE: 3586 -3260.34 -57.7912 -55.2198 -57.7912 -3307.89 -54.2435 -55.2198 -54.2435 -1547.38 GPRESSURE: 3586 -3266.52 -60.1123 -58.3576 -58.2419 -3314.78 -56.0365 -52.1131 -55.3664 -1549.93 ENERGY: 3586 2623.6012 3636.7879 5649.5824 6.6936 -92449.3588 3149.6673 0.0000 0.0000 0.0000 -77383.0265 0.0000 -77383.0265 -77383.0265 0.0000 -2705.2018 -2710.4116 369451.9076 -2705.2018 -2710.4116 PRESSURE: 3587 -3268.37 -55.9262 -55.066 -55.9262 -3312.07 -51.2419 -55.066 -51.2419 -1552.21 GPRESSURE: 3587 -3263.37 -58.6345 -58.7577 -57.3995 -3311.18 -54.3008 -52.8967 -54.5659 -1544.37 ENERGY: 3587 2628.3422 3640.1055 5649.6909 6.6994 -92458.6685 3152.3685 0.0000 0.0000 0.0000 -77381.4621 0.0000 -77381.4621 -77381.4621 0.0000 -2710.8825 -2706.3031 369451.9076 -2710.8825 -2706.3031 LINE MINIMIZER BRACKET: DX 0.000456621 0.000913241 DU -0.351507 1.56438 DUDX -1696.88 -1.13443 3428.93 PRESSURE: 3588 -3261.03 -57.6188 -55.2219 -57.6188 -3308.13 -53.9495 -55.2219 -53.9495 -1547.75 GPRESSURE: 3588 -3266.21 -59.9803 -58.4128 -58.1723 -3314.36 -55.8631 -52.2071 -55.2852 -1549.37 ENERGY: 3588 2623.9758 3637.0880 5649.5923 6.6939 -92450.2727 3149.9267 0.0000 0.0000 0.0000 -77382.9960 0.0000 -77382.9960 -77382.9960 0.0000 -2705.6405 -2709.9818 369451.9076 -2705.6405 -2709.9818 LINE MINIMIZER BRACKET: DX 0.000456621 9.13241e-05 DU -0.351507 0.0304989 DUDX -1696.88 -1.13443 339.502 PRESSURE: 3589 -3260.4 -57.7766 -55.2162 -57.7766 -3307.91 -54.2144 -55.2162 -54.2144 -1547.41 GPRESSURE: 3589 -3266.49 -60.1018 -58.3594 -58.2378 -3314.73 -56.0201 -52.119 -55.3588 -1549.87 ENERGY: 3589 2623.6376 3636.8176 5649.5834 6.6937 -92449.4468 3149.6931 0.0000 0.0000 0.0000 -77383.0214 0.0000 -77383.0214 -77383.0214 0.0000 -2705.2410 -2710.3650 369451.9076 -2705.2410 -2710.3650 LINE MINIMIZER BRACKET: DX 0.000456621 9.13241e-06 DU -0.351507 0.0050418 DUDX -1696.88 -1.13443 32.8592 PRESSURE: 3590 -3260.35 -57.7894 -55.2195 -57.7894 -3307.89 -54.2404 -55.2195 -54.2404 -1547.39 GPRESSURE: 3590 -3266.52 -60.1111 -58.3579 -58.2412 -3314.77 -56.0347 -52.1136 -55.3653 -1549.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590 2623.6048 3636.7909 5649.5825 6.6936 -92449.3681 3149.6698 0.0000 0.0000 0.0000 -77383.0265 0.0000 -77383.0265 -77383.0265 0.0000 -2705.2062 -2710.4076 369451.9076 -2705.2062 -2710.4076 LINE MINIMIZER BRACKET: DX 0.000456621 9.13241e-07 DU -0.351507 4.22657e-06 DUDX -1696.88 -1.13443 2.23299 LINE MINIMIZER REDUCING GRADIENT FROM 3121.45 TO 3.12145 PRESSURE: 3591 -3263.48 -58.8705 -55.405 -58.8705 -3311.02 -51.8603 -55.405 -51.8603 -1551.13 GPRESSURE: 3591 -3267.81 -60.2023 -58.063 -58.4523 -3315.85 -53.3667 -52.7278 -52.4836 -1550.68 ENERGY: 3591 2624.0075 3637.3813 5649.5986 6.6948 -92452.5692 3150.6995 0.0000 0.0000 0.0000 -77384.1875 0.0000 -77384.1875 -77384.1875 0.0000 -2708.5418 -2711.4486 369451.9076 -2708.5418 -2711.4486 PRESSURE: 3592 -3267.18 -59.9304 -55.5425 -59.9304 -3314.77 -49.4828 -55.5425 -49.4828 -1555.49 GPRESSURE: 3592 -3269.11 -60.268 -57.7191 -58.6464 -3316.99 -50.7313 -53.2968 -49.6391 -1551.56 ENERGY: 3592 2624.8658 3638.1451 5649.6195 6.6987 -92455.8164 3151.7788 0.0000 0.0000 0.0000 -77384.7085 0.0000 -77384.7085 -77384.7085 0.0000 -2712.4792 -2712.5555 369451.9076 -2712.4792 -2712.5555 PRESSURE: 3593 -3276.19 -61.9299 -55.8387 -61.9299 -3323.94 -44.6057 -55.8387 -44.6057 -1565.64 GPRESSURE: 3593 -3271.64 -60.2826 -57.0621 -58.9142 -3319.26 -45.4358 -54.463 -43.9407 -1553.3 ENERGY: 3593 2627.9500 3640.1930 5649.6755 6.7146 -92462.2302 3154.0961 0.0000 0.0000 0.0000 -77383.6010 0.0000 -77383.6010 -77383.6010 0.0000 -2721.9231 -2714.7339 369451.9076 -2721.9231 -2714.7339 LINE MINIMIZER BRACKET: DX 0.000481033 0.000962066 DU -0.520969 1.1075 DUDX -1721.9 -318.707 2507.72 PRESSURE: 3594 -3268.01 -60.1613 -55.5844 -60.1613 -3315.66 -48.9454 -55.5844 -48.9454 -1556.47 GPRESSURE: 3594 -3269.35 -60.2871 -57.6567 -58.6896 -3317.25 -50.1424 -53.4327 -49.0038 -1551.73 ENERGY: 3594 2625.1121 3638.3336 5649.6247 6.6999 -92456.4988 3152.0196 0.0000 0.0000 0.0000 -77384.7090 0.0000 -77384.7090 -77384.7090 0.0000 -2713.3832 -2712.7759 369451.9076 -2713.3832 -2712.7759 LINE MINIMIZER BRACKET: DX 0.0001043 0.000857766 DU -0.000577178 1.10808 DUDX -318.707 -13.7217 2507.72 PRESSURE: 3595 -3268.7 -60.3444 -55.5994 -60.3444 -3316.41 -48.5261 -55.5994 -48.5261 -1557.31 GPRESSURE: 3595 -3269.53 -60.2939 -57.5881 -58.7196 -3317.45 -49.6818 -53.5235 -48.5064 -1551.88 ENERGY: 3595 2625.3306 3638.4948 5649.6291 6.7009 -92457.0554 3152.2195 0.0000 0.0000 0.0000 -77384.6806 0.0000 -77384.6806 -77384.6806 0.0000 -2714.1412 -2712.9527 369451.9076 -2714.1412 -2712.9527 LINE MINIMIZER BRACKET: DX 0.0001043 8.57766e-05 DU -0.000577178 0.0284489 DUDX -318.707 -13.7217 237.309 PRESSURE: 3596 -3268.08 -60.1726 -55.5806 -60.1726 -3315.73 -48.9091 -55.5806 -48.9091 -1556.57 GPRESSURE: 3596 -3269.37 -60.2805 -57.6443 -58.686 -3317.26 -50.1022 -53.4366 -48.9596 -1551.76 ENERGY: 3596 2625.1333 3638.3495 5649.6251 6.7000 -92456.5568 3152.0395 0.0000 0.0000 0.0000 -77384.7095 0.0000 -77384.7095 -77384.7095 0.0000 -2713.4607 -2712.7962 369451.9076 -2713.4607 -2712.7962 LINE MINIMIZER BRACKET: DX 8.57766e-06 7.71989e-05 DU -0.00049308 0.028942 DUDX -13.7217 11.3628 237.309 PRESSURE: 3597 -3268.08 -60.1703 -55.5813 -60.1703 -3315.72 -48.9144 -55.5813 -48.9144 -1556.55 GPRESSURE: 3597 -3269.37 -60.2799 -57.6459 -58.6852 -3317.26 -50.1079 -53.4367 -48.9658 -1551.75 ENERGY: 3597 2625.1311 3638.3479 5649.6251 6.6999 -92456.5499 3152.0375 0.0000 0.0000 0.0000 -77384.7084 0.0000 -77384.7084 -77384.7084 0.0000 -2713.4517 -2712.7931 369451.9076 -2713.4517 -2712.7931 LINE MINIMIZER BRACKET: DX 8.57766e-07 7.71989e-05 DU -0.0011546 0.028942 DUDX 8.85738 11.3628 237.309 PRESSURE: 3598 -3268.08 -60.1726 -55.5806 -60.1726 -3315.73 -48.9091 -55.5806 -48.9091 -1556.57 GPRESSURE: 3598 -3269.37 -60.2805 -57.6443 -58.686 -3317.26 -50.1022 -53.4366 -48.9596 -1551.76 ENERGY: 3598 2625.1333 3638.3495 5649.6251 6.7000 -92456.5568 3152.0395 0.0000 0.0000 0.0000 -77384.7095 0.0000 -77384.7095 -77384.7095 0.0000 -2713.4607 -2712.7962 369451.9076 -2713.4607 -2712.7962 LINE MINIMIZER REDUCING GRADIENT FROM 3626.5 TO 3.6265 PRESSURE: 3599 -3268.91 -61.3643 -53.894 -61.3643 -3318.58 -51.5496 -53.894 -51.5496 -1556.06 GPRESSURE: 3599 -3271.85 -60.7549 -55.2648 -59.0639 -3319.25 -51.4907 -51.847 -50.4178 -1552.72 ENERGY: 3599 2623.7570 3638.0179 5649.6273 6.7037 -92457.0574 3153.0269 0.0000 0.0000 0.0000 -77385.9246 0.0000 -77385.9246 -77385.9246 0.0000 -2714.5172 -2714.6059 369451.9076 -2714.5172 -2714.6059 PRESSURE: 3600 -3270.43 -62.6056 -52.1804 -62.6056 -3321.96 -54.1685 -52.1804 -54.1685 -1556.2 GPRESSURE: 3600 -3274.37 -61.2706 -52.8693 -59.4873 -3321.11 -52.896 -50.2496 -51.9037 -1553.74 TIMING: 3600 CPU: 500.46, 0.138421/step Wall: 500.46, 0.138421/step, 0.0153802 hours remaining, 2583.968750 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: 3600 2622.9295 3637.8490 5649.6343 6.7098 -92457.5428 3154.0766 0.0000 0.0000 0.0000 -77386.3436 0.0000 -77386.3436 -77386.3436 0.0000 -2716.1949 -2716.4052 369451.9076 -2716.1949 -2716.4052 PRESSURE: 3601 -3275.41 -65.1577 -48.7637 -65.1577 -3331.22 -59.2722 -48.7637 -59.2722 -1558.23 GPRESSURE: 3601 -3279.37 -62.3471 -48.1328 -60.4049 -3325.33 -55.7112 -47.109 -54.889 -1555.83 ENERGY: 3601 2622.9219 3637.9997 5649.6632 6.7290 -92458.6710 3156.3732 0.0000 0.0000 0.0000 -77384.9841 0.0000 -77384.9841 -77384.9841 0.0000 -2721.6187 -2720.1765 369451.9076 -2721.6187 -2720.1765 LINE MINIMIZER BRACKET: DX 0.000442333 0.000884667 DU -0.419 1.35954 DUDX -1896.97 -162.548 3332.68 PRESSURE: 3602 -3270.82 -62.8542 -51.8282 -62.8542 -3322.8 -54.7105 -51.8282 -54.7105 -1556.29 GPRESSURE: 3602 -3274.88 -61.3722 -52.3836 -59.5741 -3321.56 -53.2 -49.923 -52.2261 -1553.95 ENERGY: 3602 2622.8298 3637.8348 5649.6364 6.7113 -92457.6700 3154.2942 0.0000 0.0000 0.0000 -77386.3636 0.0000 -77386.3636 -77386.3636 0.0000 -2716.6382 -2716.7965 369451.9076 -2716.6382 -2716.7965 LINE MINIMIZER BRACKET: DX 8.84667e-05 0.0007962 DU -0.0199941 1.37953 DUDX -162.548 184.97 3332.68 PRESSURE: 3603 -3270.73 -62.7981 -51.9033 -62.7981 -3322.61 -54.5896 -51.9033 -54.5896 -1556.26 GPRESSURE: 3603 -3274.76 -61.3494 -52.4891 -59.554 -3321.46 -53.1324 -49.992 -52.1539 -1553.89 ENERGY: 3603 2622.8503 3637.8374 5649.6359 6.7110 -92457.6372 3154.2450 0.0000 0.0000 0.0000 -77386.3576 0.0000 -77386.3576 -77386.3576 0.0000 -2716.5318 -2716.7045 369451.9076 -2716.5318 -2716.7045 LINE MINIMIZER BRACKET: DX 1.99082e-05 0.0007962 DU -0.0060034 1.37953 DUDX 106.784 184.97 3332.68 PRESSURE: 3604 -3270.82 -62.8542 -51.8282 -62.8542 -3322.8 -54.7105 -51.8282 -54.7105 -1556.29 GPRESSURE: 3604 -3274.88 -61.3722 -52.3836 -59.5741 -3321.56 -53.2 -49.923 -52.2261 -1553.95 ENERGY: 3604 2622.8298 3637.8348 5649.6364 6.7113 -92457.6700 3154.2942 0.0000 0.0000 0.0000 -77386.3636 0.0000 -77386.3636 -77386.3636 0.0000 -2716.6382 -2716.7965 369451.9076 -2716.6382 -2716.7965 LINE MINIMIZER REDUCING GRADIENT FROM 3409.59 TO 3.40959 PRESSURE: 3605 -3270.82 -61.6391 -51.442 -61.6391 -3324.18 -55.6232 -51.442 -55.6232 -1554.7 GPRESSURE: 3605 -3273.9 -60.5464 -51.5496 -58.9358 -3320.24 -53.4598 -49.8861 -53.0032 -1553.78 ENERGY: 3605 2621.4949 3637.2276 5649.6356 6.7135 -92457.8699 3155.2597 0.0000 0.0000 0.0000 -77387.5385 0.0000 -77387.5385 -77387.5385 0.0000 -2716.5655 -2715.9748 369451.9076 -2716.5655 -2715.9748 PRESSURE: 3606 -3271.4 -60.4011 -51.0585 -60.4011 -3326.22 -56.5385 -51.0585 -56.5385 -1553.67 GPRESSURE: 3606 -3272.86 -59.6941 -50.7264 -58.2717 -3318.95 -53.7795 -49.8594 -53.8343 -1553.61 ENERGY: 3606 2620.6695 3636.7772 5649.6390 6.7167 -92458.0474 3156.2861 0.0000 0.0000 0.0000 -77387.9590 0.0000 -77387.9590 -77387.9590 0.0000 -2717.0977 -2715.1418 369451.9076 -2717.0977 -2715.1418 PRESSURE: 3607 -3274.53 -57.8523 -50.179 -57.8523 -3332.36 -58.1755 -50.179 -58.1755 -1553.46 GPRESSURE: 3607 -3270.84 -57.9181 -48.9917 -56.8731 -3316.47 -54.3576 -49.7393 -55.4665 -1553.43 ENERGY: 3607 2620.5537 3636.3469 5649.6583 6.7259 -92458.4773 3158.5293 0.0000 0.0000 0.0000 -77386.6632 0.0000 -77386.6632 -77386.6632 0.0000 -2720.1195 -2713.5788 369451.9076 -2720.1195 -2713.5788 LINE MINIMIZER BRACKET: DX 0.00044375 0.000887501 DU -0.420465 1.29575 DUDX -1791.74 -166.359 3115.43 PRESSURE: 3608 -3271.61 -60.1413 -50.9776 -60.1413 -3326.71 -56.7078 -50.9776 -56.7078 -1553.56 GPRESSURE: 3608 -3272.66 -59.5128 -50.5581 -58.1265 -3318.69 -53.8338 -49.8511 -53.9939 -1553.61 ENERGY: 3608 2620.5656 3636.7059 5649.6402 6.7174 -92458.0937 3156.4988 0.0000 0.0000 0.0000 -77387.9657 0.0000 -77387.9657 -77387.9657 0.0000 -2717.2906 -2714.9868 369451.9076 -2717.2906 -2714.9868 LINE MINIMIZER BRACKET: DX 8.87501e-05 0.000798751 DU -0.00668699 1.30244 DUDX -166.359 159.854 3115.43 PRESSURE: 3609 -3271.53 -60.2215 -51.0137 -60.2215 -3326.52 -56.6601 -51.0137 -56.6601 -1553.6 GPRESSURE: 3609 -3272.72 -59.5667 -50.623 -58.1679 -3318.76 -53.8246 -49.8626 -53.949 -1553.62 ENERGY: 3609 2620.5986 3636.7294 5649.6398 6.7172 -92458.0719 3156.4262 0.0000 0.0000 0.0000 -77387.9606 0.0000 -77387.9606 -77387.9606 0.0000 -2717.2158 -2715.0329 369451.9076 -2717.2158 -2715.0329 LINE MINIMIZER BRACKET: DX 3.01595e-05 0.000798751 DU -0.00503806 1.30244 DUDX 48.9393 159.854 3115.43 PRESSURE: 3610 -3271.61 -60.1413 -50.9776 -60.1413 -3326.71 -56.7078 -50.9776 -56.7078 -1553.56 GPRESSURE: 3610 -3272.66 -59.5128 -50.5581 -58.1265 -3318.69 -53.8338 -49.8511 -53.9939 -1553.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610 2620.5656 3636.7059 5649.6402 6.7174 -92458.0937 3156.4988 0.0000 0.0000 0.0000 -77387.9657 0.0000 -77387.9657 -77387.9657 0.0000 -2717.2906 -2714.9868 369451.9076 -2717.2906 -2714.9868 LINE MINIMIZER REDUCING GRADIENT FROM 3772.39 TO 3.77239 PRESSURE: 3611 -3276.29 -59.03 -51.7943 -59.03 -3328.57 -55.008 -51.7943 -55.008 -1553.48 GPRESSURE: 3611 -3272.01 -58.5396 -50.7221 -57.6998 -3316.32 -52.6258 -51.3922 -53.0857 -1550.99 ENERGY: 3611 2621.1012 3636.3657 5649.6339 6.7180 -92460.6802 3157.6880 0.0000 0.0000 0.0000 -77389.1733 0.0000 -77389.1733 -77389.1733 0.0000 -2719.4436 -2713.1094 369451.9076 -2719.4436 -2713.1094 PRESSURE: 3612 -3281.76 -57.8847 -52.6213 -57.8847 -3331.16 -53.2858 -52.6213 -53.2858 -1554.12 GPRESSURE: 3612 -3271.46 -57.5411 -50.9087 -57.2481 -3313.97 -51.4484 -52.9537 -52.2097 -1548.48 ENERGY: 3612 2622.1149 3636.1819 5649.6323 6.7198 -92463.3336 3158.9419 0.0000 0.0000 0.0000 -77389.7428 0.0000 -77389.7428 -77389.7428 0.0000 -2722.3451 -2711.3031 369451.9076 -2722.3451 -2711.3031 PRESSURE: 3613 -3294.79 -55.5111 -54.1764 -55.5111 -3338.61 -49.656 -54.1764 -49.656 -1557.33 GPRESSURE: 3613 -3270.33 -55.4557 -51.2109 -56.2734 -3309.41 -49.0779 -56.0111 -50.4513 -1543.51 ENERGY: 3613 2625.5848 3636.2841 5649.6430 6.7274 -92468.7016 3161.6514 0.0000 0.0000 0.0000 -77388.8109 0.0000 -77388.8109 -77388.8109 0.0000 -2730.2435 -2707.7500 369451.9076 -2730.2435 -2707.7500 LINE MINIMIZER BRACKET: DX 0.00042119 0.000842379 DU -0.569467 0.931905 DUDX -2132.3 -483.823 2851.57 PRESSURE: 3614 -3283.59 -57.5261 -52.8795 -57.5261 -3332.19 -52.7662 -52.8795 -52.7662 -1554.46 GPRESSURE: 3614 -3271.31 -57.2269 -50.9769 -57.1033 -3313.36 -51.1074 -53.4363 -51.9607 -1547.73 ENERGY: 3614 2622.5184 3636.1570 5649.6328 6.7206 -92464.1885 3159.3366 0.0000 0.0000 0.0000 -77389.8231 0.0000 -77389.8231 -77389.8231 0.0000 -2723.4121 -2710.8039 369451.9076 -2723.4121 -2710.8039 LINE MINIMIZER BRACKET: DX 0.000128156 0.000714223 DU -0.0803487 1.01225 DUDX -483.823 19.8546 2851.57 PRESSURE: 3615 -3283.43 -57.5587 -52.8474 -57.5587 -3332.09 -52.8162 -52.8474 -52.8162 -1554.42 GPRESSURE: 3615 -3271.35 -57.2553 -50.964 -57.1145 -3313.43 -51.1397 -53.3815 -51.9833 -1547.81 ENERGY: 3615 2622.4760 3636.1589 5649.6327 6.7205 -92464.1109 3159.2968 0.0000 0.0000 0.0000 -77389.8259 0.0000 -77389.8259 -77389.8259 0.0000 -2723.3108 -2710.8617 369451.9076 -2723.3108 -2710.8617 LINE MINIMIZER BRACKET: DX 0.000115341 1.28156e-05 DU -0.083098 0.00274929 DUDX -483.823 -30.6114 19.8546 PRESSURE: 3616 -3283.45 -57.5538 -52.8493 -57.5538 -3332.1 -52.8134 -52.8493 -52.8134 -1554.43 GPRESSURE: 3616 -3271.35 -57.2505 -50.9639 -57.1117 -3313.42 -51.1385 -53.3857 -51.9833 -1547.8 ENERGY: 3616 2622.4803 3636.1587 5649.6327 6.7205 -92464.1201 3159.3008 0.0000 0.0000 0.0000 -77389.8271 0.0000 -77389.8271 -77389.8271 0.0000 -2723.3224 -2710.8573 369451.9076 -2723.3224 -2710.8573 LINE MINIMIZER BRACKET: DX 1.28156e-06 1.15341e-05 DU -0.00119255 0.00394184 DUDX -30.6114 -25.5648 19.8546 PRESSURE: 3617 -3283.46 -57.5505 -52.8522 -57.5505 -3332.1 -52.8081 -52.8522 -52.8081 -1554.43 GPRESSURE: 3617 -3271.34 -57.2476 -50.965 -57.1103 -3313.41 -51.1348 -53.3906 -51.9804 -1547.8 ENERGY: 3617 2622.4841 3636.1585 5649.6327 6.7206 -92464.1262 3159.3044 0.0000 0.0000 0.0000 -77389.8260 0.0000 -77389.8260 -77389.8260 0.0000 -2723.3307 -2710.8513 369451.9076 -2723.3307 -2710.8513 LINE MINIMIZER BRACKET: DX 1.28156e-06 1.15341e-06 DU -0.00119255 0.00103029 DUDX -30.6114 -25.5648 -21.0183 PRESSURE: 3618 -3283.45 -57.5538 -52.8493 -57.5538 -3332.1 -52.8134 -52.8493 -52.8134 -1554.43 GPRESSURE: 3618 -3271.35 -57.2505 -50.9639 -57.1117 -3313.42 -51.1385 -53.3857 -51.9833 -1547.8 ENERGY: 3618 2622.4803 3636.1587 5649.6327 6.7205 -92464.1201 3159.3008 0.0000 0.0000 0.0000 -77389.8270 0.0000 -77389.8270 -77389.8270 0.0000 -2723.3224 -2710.8573 369451.9076 -2723.3224 -2710.8573 LINE MINIMIZER REDUCING GRADIENT FROM 3390.81 TO 3.39081 PRESSURE: 3619 -3286.7 -58.2839 -53.0401 -58.2839 -3331.42 -52.9571 -53.0401 -52.9571 -1553.9 GPRESSURE: 3619 -3272.26 -57.0583 -50.1701 -57.3754 -3312.7 -51.6859 -53.5415 -52.39 -1545.04 ENERGY: 3619 2624.0176 3635.8811 5649.6221 6.7191 -92467.6606 3160.4528 0.0000 0.0000 0.0000 -77390.9680 0.0000 -77390.9680 -77390.9680 0.0000 -2724.0075 -2709.9990 369451.9076 -2724.0075 -2709.9990 PRESSURE: 3620 -3290.63 -58.9306 -53.3188 -58.9306 -3331.46 -53.0239 -53.3188 -53.0239 -1553.94 GPRESSURE: 3620 -3273.24 -56.7819 -49.465 -57.5627 -3312.08 -52.2014 -53.7898 -52.7629 -1542.32 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620 2626.1128 3635.7760 5649.6165 6.7201 -92471.2423 3161.6559 0.0000 0.0000 0.0000 -77391.3610 0.0000 -77391.3610 -77391.3610 0.0000 -2725.3437 -2709.2137 369451.9076 -2725.3437 -2709.2137 PRESSURE: 3621 -3300.31 -60.1532 -53.7839 -60.1532 -3333.29 -53.0821 -53.7839 -53.0821 -1555.66 GPRESSURE: 3621 -3275.2 -56.1563 -47.9899 -57.8759 -3310.8 -53.3044 -54.2325 -53.5843 -1536.93 ENERGY: 3621 2631.9762 3636.0842 5649.6199 6.7297 -92478.3255 3164.2211 0.0000 0.0000 0.0000 -77389.6943 0.0000 -77389.6943 -77389.6943 0.0000 -2729.7533 -2707.6415 369451.9076 -2729.7533 -2707.6415 LINE MINIMIZER BRACKET: DX 0.000453573 0.000907146 DU -0.393067 1.66669 DUDX -1668.44 55.3401 3517.3 PRESSURE: 3622 -3290.22 -58.8779 -53.2949 -58.8779 -3331.42 -53.0173 -53.2949 -53.0173 -1553.92 GPRESSURE: 3622 -3273.14 -56.8204 -49.5391 -57.5553 -3312.14 -52.1471 -53.7682 -52.7224 -1542.59 ENERGY: 3622 2625.8782 3635.7787 5649.6168 6.7199 -92470.8857 3161.5333 0.0000 0.0000 0.0000 -77391.3589 0.0000 -77391.3589 -77391.3589 0.0000 -2725.1844 -2709.2921 369451.9076 -2725.1844 -2709.2921 LINE MINIMIZER BRACKET: DX 4.53573e-05 0.000907146 DU -0.00216783 1.66669 DUDX -117.231 55.3401 3517.3 PRESSURE: 3623 -3290.51 -58.9196 -53.3098 -58.9196 -3331.46 -53.0269 -53.3098 -53.0269 -1553.93 GPRESSURE: 3623 -3273.21 -56.7958 -49.4825 -57.5634 -3312.11 -52.1913 -53.7812 -52.7569 -1542.39 ENERGY: 3623 2626.0493 3635.7766 5649.6166 6.7200 -92471.1479 3161.6229 0.0000 0.0000 0.0000 -77391.3624 0.0000 -77391.3624 -77391.3624 0.0000 -2725.3017 -2709.2361 369451.9076 -2725.3017 -2709.2361 LINE MINIMIZER BRACKET: DX 3.31884e-05 1.21689e-05 DU -0.00357976 0.00141193 DUDX -117.231 9.01666 55.3401 PRESSURE: 3624 -3290.49 -58.9153 -53.3051 -58.9153 -3331.45 -53.0237 -53.3051 -53.0237 -1553.93 GPRESSURE: 3624 -3273.2 -56.7981 -49.485 -57.5625 -3312.11 -52.1846 -53.7766 -52.751 -1542.41 ENERGY: 3624 2626.0321 3635.7767 5649.6166 6.7200 -92471.1219 3161.6140 0.0000 0.0000 0.0000 -77391.3626 0.0000 -77391.3626 -77391.3626 0.0000 -2725.2901 -2709.2420 369451.9076 -2725.2901 -2709.2420 LINE MINIMIZER BRACKET: DX 2.98695e-05 3.31884e-06 DU -0.00370206 0.000122305 DUDX -117.231 -3.62053 9.01666 PRESSURE: 3625 -3290.49 -58.9158 -53.3052 -58.9158 -3331.45 -53.0237 -53.3052 -53.0237 -1553.93 GPRESSURE: 3625 -3273.2 -56.7979 -49.4844 -57.5627 -3312.11 -52.185 -53.7767 -52.7513 -1542.41 ENERGY: 3625 2626.0338 3635.7767 5649.6166 6.7200 -92471.1245 3161.6149 0.0000 0.0000 0.0000 -77391.3625 0.0000 -77391.3625 -77391.3625 0.0000 -2725.2913 -2709.2414 369451.9076 -2725.2913 -2709.2414 LINE MINIMIZER BRACKET: DX 2.98695e-05 3.31884e-07 DU -0.00370206 2.87123e-05 DUDX -117.231 -3.62053 -2.35799 PRESSURE: 3626 -3290.49 -58.9153 -53.3051 -58.9153 -3331.45 -53.0237 -53.3051 -53.0237 -1553.93 GPRESSURE: 3626 -3273.2 -56.7981 -49.485 -57.5625 -3312.11 -52.1846 -53.7766 -52.751 -1542.41 ENERGY: 3626 2626.0321 3635.7767 5649.6166 6.7200 -92471.1219 3161.6140 0.0000 0.0000 0.0000 -77391.3626 0.0000 -77391.3626 -77391.3626 0.0000 -2725.2901 -2709.2420 369451.9076 -2725.2901 -2709.2420 LINE MINIMIZER REDUCING GRADIENT FROM 3540.58 TO 3.54058 PRESSURE: 3627 -3282.72 -59.0329 -53.4767 -59.0329 -3324.67 -53.1619 -53.4767 -53.1619 -1548.56 GPRESSURE: 3627 -3269.33 -56.22 -49.2975 -57.1688 -3310.61 -52.187 -53.6208 -52.3663 -1539.34 ENERGY: 3627 2626.1615 3635.2346 5649.6283 6.7192 -92472.8141 3162.5511 0.0000 0.0000 0.0000 -77392.5193 0.0000 -77392.5193 -77392.5193 0.0000 -2718.6520 -2706.4274 369451.9076 -2718.6520 -2706.4274 PRESSURE: 3628 -3275.61 -59.1805 -53.6429 -59.1805 -3318.51 -53.2483 -53.6429 -53.2483 -1543.82 GPRESSURE: 3628 -3265.48 -55.672 -49.1096 -56.81 -3309.09 -52.1826 -53.4659 -51.9741 -1536.36 ENERGY: 3628 2626.8095 3634.8736 5649.6456 6.7221 -92474.5072 3163.5370 0.0000 0.0000 0.0000 -77392.9194 0.0000 -77392.9194 -77392.9194 0.0000 -2712.6443 -2703.6426 369451.9076 -2712.6443 -2703.6426 PRESSURE: 3629 -3263.23 -59.4122 -53.9305 -59.4122 -3308.21 -53.3 -53.9305 -53.3 -1536.12 GPRESSURE: 3629 -3257.74 -54.5148 -48.7082 -56.0387 -3306.16 -52.1797 -53.1338 -51.2148 -1530.57 ENERGY: 3629 2629.6592 3634.6958 5649.6971 6.7391 -92477.9010 3165.6616 0.0000 0.0000 0.0000 -77391.4482 0.0000 -77391.4482 -77391.4482 0.0000 -2702.5206 -2698.1553 369451.9076 -2702.5206 -2698.1553 LINE MINIMIZER BRACKET: DX 0.000439329 0.000878659 DU -0.400094 1.47115 DUDX -1831 -119.417 3319.24 PRESSURE: 3630 -3274.26 -59.2343 -53.6752 -59.2343 -3317.33 -53.2783 -53.6752 -53.2783 -1542.95 GPRESSURE: 3630 -3264.71 -55.5865 -49.0723 -56.7629 -3308.77 -52.1997 -53.4349 -51.9127 -1535.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630 2627.0012 3634.8232 5649.6497 6.7231 -92474.8419 3163.7402 0.0000 0.0000 0.0000 -77392.9045 0.0000 -77392.9045 -77392.9045 0.0000 -2711.5142 -2703.0840 369451.9076 -2711.5142 -2703.0840 LINE MINIMIZER BRACKET: DX 0.000439329 8.78659e-05 DU -0.400094 0.0148719 DUDX -1831 -119.417 223.632 PRESSURE: 3631 -3275.31 -59.1812 -53.6459 -59.1812 -3318.28 -53.2506 -53.6459 -53.2506 -1543.63 GPRESSURE: 3631 -3265.3 -55.6433 -49.0981 -56.7891 -3309.04 -52.1818 -53.456 -51.9576 -1536.24 ENERGY: 3631 2626.8474 3634.8626 5649.6464 6.7223 -92474.5740 3163.5789 0.0000 0.0000 0.0000 -77392.9164 0.0000 -77392.9164 -77392.9164 0.0000 -2712.4060 -2703.5247 369451.9076 -2712.4060 -2703.5247 LINE MINIMIZER BRACKET: DX 0.000439329 1.81739e-05 DU -0.400094 0.00299125 DUDX -1831 -119.417 -48.5608 PRESSURE: 3632 -3275.61 -59.1805 -53.6429 -59.1805 -3318.51 -53.2483 -53.6429 -53.2483 -1543.82 GPRESSURE: 3632 -3265.48 -55.672 -49.1096 -56.81 -3309.09 -52.1826 -53.4659 -51.9741 -1536.36 ENERGY: 3632 2626.8095 3634.8736 5649.6456 6.7221 -92474.5072 3163.5370 0.0000 0.0000 0.0000 -77392.9194 0.0000 -77392.9194 -77392.9194 0.0000 -2712.6443 -2703.6426 369451.9076 -2712.6443 -2703.6426 LINE MINIMIZER REDUCING GRADIENT FROM 3061.09 TO 3.06109 PRESSURE: 3633 -3262.99 -58.2527 -52.2686 -58.2527 -3306.99 -52.9505 -52.2686 -52.9505 -1532.85 GPRESSURE: 3633 -3259.77 -55.5816 -48.8285 -56.4597 -3304.97 -51.8734 -52.8811 -51.1459 -1531.13 ENERGY: 3633 2624.8647 3634.3683 5649.6801 6.7216 -92473.7979 3164.1228 0.0000 0.0000 0.0000 -77394.0404 0.0000 -77394.0404 -77394.0404 0.0000 -2700.9406 -2698.6269 369451.9076 -2700.9406 -2698.6269 PRESSURE: 3634 -3250.88 -57.2353 -50.8776 -57.2353 -3296.04 -52.6248 -50.8776 -52.6248 -1522.35 GPRESSURE: 3634 -3254.07 -55.4088 -48.5305 -56.0283 -3300.9 -51.57 -52.2809 -50.3302 -1525.91 ENERGY: 3634 2623.3379 3634.0130 5649.7195 6.7233 -92473.0806 3164.7481 0.0000 0.0000 0.0000 -77394.5389 0.0000 -77394.5389 -77394.5389 0.0000 -2689.7556 -2693.6293 369451.9076 -2689.7556 -2693.6293 PRESSURE: 3635 -3228.45 -55.2438 -48.1489 -55.2438 -3276.07 -51.9083 -48.1489 -51.9083 -1502.81 GPRESSURE: 3635 -3242.88 -55.129 -48.02 -55.2416 -3293.08 -50.9938 -51.1695 -48.7254 -1515.58 ENERGY: 3635 2621.5421 3633.7528 5649.8129 6.7333 -92471.7861 3166.1221 0.0000 0.0000 0.0000 -77393.8229 0.0000 -77393.8229 -77393.8229 0.0000 -2669.1081 -2683.8444 369451.9076 -2669.1081 -2683.8444 LINE MINIMIZER BRACKET: DX 0.000476961 0.000953922 DU -0.498533 0.716037 DUDX -1783.42 -501.709 2080.23 PRESSURE: 3636 -3246.23 -56.8553 -50.32 -56.8553 -3291.85 -52.4987 -50.32 -52.4987 -1518.29 GPRESSURE: 3636 -3251.84 -55.3687 -48.4136 -55.8858 -3299.31 -51.4609 -52.0446 -50.0163 -1523.84 ENERGY: 3636 2622.8436 3633.9127 5649.7366 6.7246 -92472.8249 3165.0099 0.0000 0.0000 0.0000 -77394.5973 0.0000 -77394.5973 -77394.5973 0.0000 -2685.4552 -2691.6656 369451.9076 -2685.4552 -2691.6656 LINE MINIMIZER BRACKET: DX 0.00019108 0.000762842 DU -0.0584355 0.774472 DUDX -501.709 13.2536 2080.23 PRESSURE: 3637 -3246.68 -56.892 -50.3683 -56.892 -3292.26 -52.5115 -50.3683 -52.5115 -1518.69 GPRESSURE: 3637 -3252.05 -55.3714 -48.4178 -55.8989 -3299.47 -51.4718 -52.0614 -50.0479 -1524.05 ENERGY: 3637 2622.8900 3633.9217 5649.7349 6.7245 -92472.8425 3164.9834 0.0000 0.0000 0.0000 -77394.5880 0.0000 -77394.5880 -77394.5880 0.0000 -2685.8731 -2691.8538 369451.9076 -2685.8731 -2691.8538 LINE MINIMIZER BRACKET: DX 1.9108e-05 0.000762842 DU -0.00935057 0.774472 DUDX -38.2502 13.2536 2080.23 PRESSURE: 3638 -3246.28 -56.8594 -50.3234 -56.8594 -3291.89 -52.5012 -50.3234 -52.5012 -1518.33 GPRESSURE: 3638 -3251.86 -55.3692 -48.4124 -55.8874 -3299.33 -51.4632 -52.0446 -50.0207 -1523.86 ENERGY: 3638 2622.8482 3633.9136 5649.7365 6.7246 -92472.8263 3165.0072 0.0000 0.0000 0.0000 -77394.5961 0.0000 -77394.5961 -77394.5961 0.0000 -2685.4967 -2691.6841 369451.9076 -2685.4967 -2691.6841 LINE MINIMIZER BRACKET: DX 1.9108e-06 0.000762842 DU -0.00121091 0.774472 DUDX 8.10241 13.2536 2080.23 PRESSURE: 3639 -3246.23 -56.8553 -50.32 -56.8553 -3291.85 -52.4987 -50.32 -52.4987 -1518.29 GPRESSURE: 3639 -3251.84 -55.3687 -48.4137 -55.8858 -3299.31 -51.4609 -52.0446 -50.0163 -1523.84 ENERGY: 3639 2622.8436 3633.9127 5649.7366 6.7246 -92472.8249 3165.0099 0.0000 0.0000 0.0000 -77394.5973 0.0000 -77394.5973 -77394.5973 0.0000 -2685.4552 -2691.6656 369451.9076 -2685.4552 -2691.6656 LINE MINIMIZER REDUCING GRADIENT FROM 3972.57 TO 3.97257 PRESSURE: 3640 -3240.64 -56.241 -48.0527 -56.241 -3283.21 -51.611 -48.0527 -51.611 -1511.18 GPRESSURE: 3640 -3249.37 -55.9586 -46.9686 -55.8653 -3294.93 -51.1983 -50.9213 -49.3114 -1519.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640 2621.9859 3633.8326 5649.7622 6.7212 -92473.8641 3165.7021 0.0000 0.0000 0.0000 -77395.8599 0.0000 -77395.8599 -77395.8599 0.0000 -2678.3439 -2687.9087 369451.9076 -2678.3439 -2687.9087 PRESSURE: 3641 -3235.62 -55.598 -45.7579 -55.598 -3275.22 -50.7303 -45.7579 -50.7303 -1504.78 GPRESSURE: 3641 -3246.78 -56.5282 -45.4967 -55.8308 -3290.47 -50.9801 -49.7814 -48.6525 -1515.12 ENERGY: 3641 2621.6710 3633.9198 5649.7931 6.7192 -92474.8503 3166.4524 0.0000 0.0000 0.0000 -77396.2947 0.0000 -77396.2947 -77396.2947 0.0000 -2671.8716 -2684.1264 369451.9076 -2671.8716 -2684.1264 PRESSURE: 3642 -3227.89 -54.2312 -41.1199 -54.2312 -3261.53 -48.7454 -41.1199 -48.7454 -1493.82 GPRESSURE: 3642 -3241.88 -57.603 -42.5292 -55.7184 -3281.76 -50.4378 -47.4795 -47.2342 -1506.57 ENERGY: 3642 2622.6794 3634.5967 5649.8712 6.7194 -92476.8926 3168.1360 0.0000 0.0000 0.0000 -77394.8899 0.0000 -77394.8899 -77394.8899 0.0000 -2661.0774 -2676.7363 369451.9076 -2661.0774 -2676.7363 LINE MINIMIZER BRACKET: DX 0.000407918 0.000815837 DU -0.434762 1.40477 DUDX -2090.69 -199.507 3624.62 PRESSURE: 3643 -3234.7 -55.4386 -45.277 -55.4386 -3273.72 -50.5494 -45.277 -50.5494 -1503.54 GPRESSURE: 3643 -3246.27 -56.612 -45.1817 -55.7932 -3289.6 -50.9387 -49.5321 -48.5213 -1514.23 ENERGY: 3643 2621.6734 3633.9573 5649.8000 6.7190 -92475.0384 3166.6096 0.0000 0.0000 0.0000 -77396.2791 0.0000 -77396.2791 -77396.2791 0.0000 -2670.6508 -2683.3645 369451.9076 -2670.6508 -2683.3645 LINE MINIMIZER BRACKET: DX 0.000407918 8.15837e-05 DU -0.434762 0.0156219 DUDX -2090.69 -199.507 180.302 PRESSURE: 3644 -3235.39 -55.5643 -45.6244 -55.5643 -3274.83 -50.6805 -45.6244 -50.6805 -1504.45 GPRESSURE: 3644 -3246.66 -56.5564 -45.4053 -55.828 -3290.25 -50.965 -49.7075 -48.6158 -1514.89 ENERGY: 3644 2621.6695 3633.9287 5649.7949 6.7192 -92474.8978 3166.4923 0.0000 0.0000 0.0000 -77396.2932 0.0000 -77396.2932 -77396.2932 0.0000 -2671.5570 -2683.9315 369451.9076 -2671.5570 -2683.9315 LINE MINIMIZER BRACKET: DX 0.000407918 2.08144e-05 DU -0.434762 0.00149695 DUDX -2090.69 -199.507 -102.593 PRESSURE: 3645 -3235.62 -55.598 -45.7579 -55.598 -3275.22 -50.7303 -45.7579 -50.7303 -1504.78 GPRESSURE: 3645 -3246.78 -56.5282 -45.4967 -55.8308 -3290.47 -50.9801 -49.7814 -48.6525 -1515.12 ENERGY: 3645 2621.6710 3633.9198 5649.7931 6.7192 -92474.8503 3166.4524 0.0000 0.0000 0.0000 -77396.2947 0.0000 -77396.2947 -77396.2947 0.0000 -2671.8716 -2684.1264 369451.9076 -2671.8716 -2684.1264 LINE MINIMIZER REDUCING GRADIENT FROM 3998.53 TO 3.99853 PRESSURE: 3646 -3238.69 -55.4041 -46.416 -55.4041 -3276.37 -48.6125 -46.416 -48.6125 -1506.79 GPRESSURE: 3646 -3247.11 -56.6518 -45.3777 -55.369 -3289.48 -49.5086 -50.3962 -47.24 -1514.4 ENERGY: 3646 2623.1162 3634.2063 5649.7903 6.7119 -92478.4546 3167.0443 0.0000 0.0000 0.0000 -77397.5857 0.0000 -77397.5857 -77397.5857 0.0000 -2673.9506 -2683.6622 369451.9076 -2673.9506 -2683.6622 PRESSURE: 3647 -3242.59 -55.2044 -47.1578 -55.2044 -3278.28 -46.4763 -47.1578 -46.4763 -1509.45 GPRESSURE: 3647 -3247.59 -56.7831 -45.3417 -54.9187 -3288.56 -48.0534 -51.0936 -45.8431 -1513.75 ENERGY: 3647 2625.0027 3634.6316 5649.7918 6.7061 -92482.1555 3167.6965 0.0000 0.0000 0.0000 -77398.3268 0.0000 -77398.3268 -77398.3268 0.0000 -2676.7771 -2683.3046 369451.9076 -2676.7771 -2683.3046 PRESSURE: 3648 -3252.26 -54.7333 -48.4908 -54.7333 -3284.3 -42.0808 -48.4908 -42.0808 -1516.69 GPRESSURE: 3648 -3248.39 -57.0096 -45.1321 -53.9956 -3286.89 -45.1262 -52.3622 -43.0351 -1512.67 ENERGY: 3648 2630.1032 3635.8990 5649.8080 6.6995 -92489.6088 3169.1901 0.0000 0.0000 0.0000 -77397.9089 0.0000 -77397.9089 -77397.9089 0.0000 -2684.4154 -2682.6493 369451.9076 -2684.4154 -2682.6493 LINE MINIMIZER BRACKET: DX 0.000416627 0.000833254 DU -0.741126 0.417873 DUDX -2468.29 -932.505 2165.42 PRESSURE: 3649 -3245.43 -55.0851 -47.6301 -55.0851 -3279.87 -45.0486 -47.6301 -45.0486 -1511.54 GPRESSURE: 3649 -3247.84 -56.8851 -45.3086 -54.643 -3287.94 -47.0881 -51.5414 -44.9146 -1513.39 ENERGY: 3649 2626.4665 3634.9827 5649.7951 6.7033 -92484.5475 3168.1540 0.0000 0.0000 0.0000 -77398.4460 0.0000 -77398.4460 -77398.4460 0.0000 -2678.9458 -2683.0566 369451.9076 -2678.9458 -2683.0566 LINE MINIMIZER BRACKET: DX 0.000270925 0.000562329 DU -0.11917 0.537043 DUDX -932.505 70.4172 2165.42 PRESSURE: 3650 -3245.13 -55.104 -47.5789 -55.104 -3279.71 -45.1944 -47.5789 -45.1944 -1511.32 GPRESSURE: 3650 -3247.81 -56.8816 -45.308 -54.677 -3288.02 -47.186 -51.4924 -45.0092 -1513.42 TIMING: 3650 CPU: 507.377, 0.138336/step Wall: 507.377, 0.138336/step, 0.0134493 hours remaining, 2583.921875 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: 3650 2626.3117 3634.9449 5649.7947 6.7035 -92484.3090 3168.1070 0.0000 0.0000 0.0000 -77398.4471 0.0000 -77398.4471 -77398.4471 0.0000 -2678.7174 -2683.0824 369451.9076 -2678.7174 -2683.0824 LINE MINIMIZER BRACKET: DX 0.000243832 2.70925e-05 DU -0.120308 0.00113797 DUDX -932.505 -30.0768 70.4172 PRESSURE: 3651 -3245.18 -55.0956 -47.589 -55.0956 -3279.73 -45.1627 -47.589 -45.1627 -1511.36 GPRESSURE: 3651 -3247.81 -56.8784 -45.3073 -54.665 -3287.99 -47.1646 -51.502 -44.988 -1513.41 ENERGY: 3651 2626.3439 3634.9527 5649.7948 6.7035 -92484.3522 3168.1168 0.0000 0.0000 0.0000 -77398.4405 0.0000 -77398.4405 -77398.4405 0.0000 -2678.7580 -2683.0701 369451.9076 -2678.7580 -2683.0701 LINE MINIMIZER BRACKET: DX 0.000243832 5.65244e-06 DU -0.120308 0.00657902 DUDX -932.505 -30.0768 -9.10384 PRESSURE: 3652 -3245.13 -55.104 -47.5789 -55.104 -3279.71 -45.1944 -47.5789 -45.1944 -1511.32 GPRESSURE: 3652 -3247.81 -56.8816 -45.308 -54.677 -3288.02 -47.186 -51.4924 -45.0092 -1513.42 ENERGY: 3652 2626.3117 3634.9449 5649.7947 6.7035 -92484.3090 3168.1070 0.0000 0.0000 0.0000 -77398.4471 0.0000 -77398.4471 -77398.4471 0.0000 -2678.7174 -2683.0824 369451.9076 -2678.7174 -2683.0824 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4087.11 TO 4.08711 PRESSURE: 3653 -3241.15 -62.7978 -54.9861 -62.7978 -3307.24 -70.4832 -54.9861 -70.4832 -1494.17 GPRESSURE: 3653 -3262.13 -57.7567 -53.3392 -61.2942 -3312.6 -60.4644 -52.3243 -62.6288 -1512.13 ENERGY: 3653 2638.0057 3640.2388 5649.8232 6.7357 -92470.5270 3164.3120 0.0000 0.0000 0.0000 -77371.4116 0.0000 -77371.4116 -77371.4116 0.0000 -2680.8548 -2695.6188 369451.9076 -2680.8548 -2695.6188 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 27.0355 DUDX -4087.11 -4087.11 17294.8 PRESSURE: 3654 -3243.31 -56.7706 -48.8876 -56.7706 -3283.93 -50.1488 -48.8876 -50.1488 -1507.17 GPRESSURE: 3654 -3249.98 -57.1975 -46.806 -56.0912 -3292.16 -49.7536 -51.6205 -48.4046 -1512.75 ENERGY: 3654 2623.4031 3634.4565 5649.7798 6.7026 -92481.6868 3167.2848 0.0000 0.0000 0.0000 -77400.0600 0.0000 -77400.0600 -77400.0600 0.0000 -2678.1349 -2684.9672 369451.9076 -2678.1349 -2684.9672 LINE MINIMIZER BRACKET: DX 0.00078319 0.00331281 DU -1.61289 28.6484 DUDX -4087.11 0.241384 17294.8 LINE MINIMIZER REDUCING GRADIENT FROM 3017.25 TO 3.01725 PRESSURE: 3655 -3247.59 -57.8827 -47.6947 -57.8827 -3290 -50.3959 -47.6947 -50.3959 -1513.18 GPRESSURE: 3655 -3252.5 -57.2762 -45.7786 -57.0316 -3295.41 -49.2557 -50.3011 -48.2027 -1518 ENERGY: 3655 2622.4931 3634.4986 5649.7458 6.7011 -92481.7931 3166.8841 0.0000 0.0000 0.0000 -77401.4704 0.0000 -77401.4704 -77401.4704 0.0000 -2683.5924 -2688.6372 369451.9076 -2683.5924 -2688.6372 PRESSURE: 3656 -3252.01 -58.9764 -46.4788 -58.9764 -3296.25 -50.6321 -46.4788 -50.6321 -1519.27 GPRESSURE: 3656 -3255.03 -57.3349 -44.7312 -57.9532 -3298.72 -48.7567 -48.9601 -48.0009 -1523.23 ENERGY: 3656 2621.9779 3634.7395 5649.7170 6.7029 -92481.8916 3166.5088 0.0000 0.0000 0.0000 -77402.2456 0.0000 -77402.2456 -77402.2456 0.0000 -2689.1781 -2692.3289 369451.9076 -2689.1781 -2692.3289 PRESSURE: 3657 -3261.2 -61.1533 -44.0109 -61.1533 -3309.17 -51.0462 -44.0109 -51.0462 -1531.88 GPRESSURE: 3657 -3260.16 -57.4385 -42.6137 -59.7892 -3305.41 -47.7327 -46.2519 -47.5722 -1533.83 ENERGY: 3657 2622.1321 3635.8174 5649.6751 6.7164 -92482.0843 3165.8341 0.0000 0.0000 0.0000 -77401.9090 0.0000 -77401.9090 -77401.9090 0.0000 -2700.7545 -2699.7995 369451.9076 -2700.7545 -2699.7995 LINE MINIMIZER BRACKET: DX 0.000571119 0.00114224 DU -0.775198 0.33653 DUDX -1916.03 -814.563 1389.28 PRESSURE: 3658 -3255.32 -59.7686 -45.5808 -59.7686 -3300.91 -50.8034 -45.5808 -50.8034 -1523.82 GPRESSURE: 3658 -3256.9 -57.3661 -43.9609 -58.6203 -3301.14 -48.395 -47.9738 -47.8583 -1527.08 ENERGY: 3658 2621.8509 3635.0430 5649.6992 6.7063 -92481.9453 3166.2493 0.0000 0.0000 0.0000 -77402.3966 0.0000 -77402.3966 -77402.3966 0.0000 -2693.3476 -2695.0397 369451.9076 -2693.3476 -2695.0397 LINE MINIMIZER BRACKET: DX 0.000419418 0.00072282 DU -0.151058 0.487588 DUDX -814.563 -5.4839 1389.28 PRESSURE: 3659 -3255.9 -59.9068 -45.4291 -59.9068 -3301.72 -50.827 -45.4291 -50.827 -1524.61 GPRESSURE: 3659 -3257.22 -57.3733 -43.831 -58.7371 -3301.57 -48.3273 -47.8067 -47.8283 -1527.75 ENERGY: 3659 2621.8505 3635.1061 5649.6964 6.7071 -92481.9577 3166.2060 0.0000 0.0000 0.0000 -77402.3916 0.0000 -77402.3916 -77402.3916 0.0000 -2694.0769 -2695.5117 369451.9076 -2694.0769 -2695.5117 LINE MINIMIZER BRACKET: DX 0.000419418 7.2282e-05 DU -0.151058 0.0050024 DUDX -814.563 -5.4839 133.974 PRESSURE: 3660 -3255.38 -59.7828 -45.565 -59.7828 -3300.99 -50.8071 -45.565 -50.8071 -1523.9 GPRESSURE: 3660 -3256.93 -57.3672 -43.9473 -58.6325 -3301.18 -48.3896 -47.9563 -47.8567 -1527.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660 2621.8506 3635.0491 5649.6989 6.7064 -92481.9459 3166.2450 0.0000 0.0000 0.0000 -77402.3959 0.0000 -77402.3959 -77402.3959 0.0000 -2693.4197 -2695.0862 369451.9076 -2693.4197 -2695.0862 LINE MINIMIZER BRACKET: DX 0.000419418 7.2282e-06 DU -0.151058 0.000699302 DUDX -814.563 -5.4839 8.46056 PRESSURE: 3661 -3255.32 -59.77 -45.5792 -59.77 -3300.91 -50.8037 -45.5792 -50.8037 -1523.83 GPRESSURE: 3661 -3256.9 -57.3661 -43.9595 -58.6215 -3301.15 -48.3943 -47.972 -47.8581 -1527.09 ENERGY: 3661 2621.8509 3635.0436 5649.6992 6.7063 -92481.9454 3166.2489 0.0000 0.0000 0.0000 -77402.3966 0.0000 -77402.3966 -77402.3966 0.0000 -2693.3548 -2695.0444 369451.9076 -2693.3548 -2695.0444 LINE MINIMIZER BRACKET: DX 0.000419418 7.2282e-07 DU -0.151058 8.32026e-06 DUDX -814.563 -5.4839 -4.08946 PRESSURE: 3662 -3255.32 -59.7686 -45.5808 -59.7686 -3300.91 -50.8034 -45.5808 -50.8034 -1523.82 GPRESSURE: 3662 -3256.9 -57.3661 -43.9609 -58.6203 -3301.14 -48.395 -47.9738 -47.8583 -1527.08 ENERGY: 3662 2621.8509 3635.0430 5649.6992 6.7063 -92481.9453 3166.2493 0.0000 0.0000 0.0000 -77402.3966 0.0000 -77402.3966 -77402.3966 0.0000 -2693.3476 -2695.0397 369451.9076 -2693.3476 -2695.0397 LINE MINIMIZER REDUCING GRADIENT FROM 4754.32 TO 4.75432 PRESSURE: 3663 -3266.86 -59.4825 -48.2685 -59.4825 -3312.65 -48.4649 -48.2685 -48.4649 -1531.99 GPRESSURE: 3663 -3261.73 -56.8457 -46.3877 -58.6003 -3306.13 -46.6725 -50.0627 -46.2226 -1531.01 ENERGY: 3663 2622.5016 3635.8323 5649.6802 6.7114 -92484.6777 3166.0161 0.0000 0.0000 0.0000 -77403.9360 0.0000 -77403.9360 -77403.9360 0.0000 -2703.8307 -2699.6253 369451.9076 -2703.8307 -2699.6253 PRESSURE: 3664 -3278.61 -59.1404 -50.9386 -59.1404 -3324.63 -46.1159 -50.9386 -46.1159 -1540.3 GPRESSURE: 3664 -3266.63 -56.2755 -48.7976 -58.5313 -3311.21 -44.9513 -52.1359 -44.59 -1534.96 ENERGY: 3664 2623.6744 3636.8086 5649.6654 6.7189 -92487.4338 3165.8245 0.0000 0.0000 0.0000 -77404.7420 0.0000 -77404.7420 -77404.7420 0.0000 -2714.5155 -2704.2627 369451.9076 -2714.5155 -2704.2627 PRESSURE: 3665 -3302.68 -58.42 -56.2749 -58.42 -3349.1 -41.3274 -56.2749 -41.3274 -1557.25 GPRESSURE: 3665 -3276.51 -55.1188 -53.6262 -58.3737 -3321.37 -41.4543 -56.2885 -41.2739 -1542.76 ENERGY: 3665 2627.5877 3639.3222 5649.6487 6.7406 -92492.8760 3165.5655 0.0000 0.0000 0.0000 -77404.0115 0.0000 -77404.0115 -77404.0115 0.0000 -2736.3429 -2713.5474 369451.9076 -2736.3429 -2713.5474 LINE MINIMIZER BRACKET: DX 0.000401905 0.000803811 DU -0.805974 0.730529 DUDX -2866.45 -978.135 2800.35 PRESSURE: 3666 -3284.77 -58.9645 -52.309 -58.9645 -3330.92 -44.8787 -52.309 -44.8787 -1544.64 GPRESSURE: 3666 -3269.16 -55.9826 -50.0351 -58.4993 -3313.84 -44.0447 -53.1991 -43.7285 -1536.98 ENERGY: 3666 2624.4879 3637.3883 5649.6595 6.7236 -92488.8485 3165.7415 0.0000 0.0000 0.0000 -77404.8477 0.0000 -77404.8477 -77404.8477 0.0000 -2720.1091 -2706.6628 369451.9076 -2720.1091 -2706.6628 LINE MINIMIZER BRACKET: DX 0.000208333 0.000595478 DU -0.105688 0.836217 DUDX -978.135 1.01431 2800.35 LINE MINIMIZER REDUCING GRADIENT FROM 4730.17 TO 4.73017 PRESSURE: 3667 -3290.25 -60.189 -51.6896 -60.189 -3334.69 -45.598 -51.6896 -45.598 -1549.68 GPRESSURE: 3667 -3270.71 -57.415 -49.2394 -60.2504 -3313.67 -44.8562 -51.5992 -45.0065 -1539.62 ENERGY: 3667 2625.0238 3637.9977 5649.6501 6.7193 -92491.2681 3165.4341 0.0000 0.0000 0.0000 -77406.4432 0.0000 -77406.4432 -77406.4432 0.0000 -2724.8717 -2707.9966 369451.9076 -2724.8717 -2707.9966 PRESSURE: 3668 -3295.91 -61.4233 -51.0562 -61.4233 -3338.6 -46.3093 -51.0562 -46.3093 -1554.9 GPRESSURE: 3668 -3272.24 -58.8639 -48.435 -62.0116 -3313.45 -45.6699 -49.9884 -46.2888 -1542.28 ENERGY: 3668 2625.9931 3638.7548 5649.6435 6.7152 -92493.6778 3165.1745 0.0000 0.0000 0.0000 -77407.3967 0.0000 -77407.3967 -77407.3967 0.0000 -2729.8037 -2709.3221 369451.9076 -2729.8037 -2709.3221 PRESSURE: 3669 -3307.71 -63.9017 -49.7816 -63.9017 -3347.07 -47.7437 -49.7816 -47.7437 -1565.84 GPRESSURE: 3669 -3275.23 -61.7838 -46.8212 -65.5671 -3313.08 -47.344 -46.769 -48.8938 -1547.61 ENERGY: 3669 2629.2339 3640.7121 5649.6386 6.7079 -92498.4934 3164.7973 0.0000 0.0000 0.0000 -77407.4037 0.0000 -77407.4037 -77407.4037 0.0000 -2740.2041 -2711.9746 369451.9076 -2740.2041 -2711.9746 PRESSURE: 3670 -3333.69 -68.8114 -47.1554 -68.8114 -3366.3 -50.4374 -47.1554 -50.4374 -1589.6 GPRESSURE: 3670 -3281.36 -67.6486 -43.5676 -72.6927 -3312.37 -50.6443 -40.2934 -54.0605 -1558.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670 2640.9384 3646.3991 5649.6622 6.6965 -92508.1475 3164.6059 0.0000 0.0000 0.0000 -77399.8454 0.0000 -77399.8454 -77399.8454 0.0000 -2763.1966 -2717.3275 369451.9076 -2763.1966 -2717.3275 LINE MINIMIZER BRACKET: DX 0.000805016 0.00161003 DU -0.00697177 7.55826 DUDX -1583.25 1566.13 7876.5 PRESSURE: 3671 -3301.74 -62.6915 -50.4199 -62.6915 -3342.76 -47.0384 -50.4199 -47.0384 -1560.29 GPRESSURE: 3671 -3273.74 -60.35 -47.6247 -63.8181 -3313.26 -46.5138 -48.3721 -47.6021 -1544.93 ENERGY: 3671 2627.4053 3639.6650 5649.6396 6.7114 -92496.0878 3164.9612 0.0000 0.0000 0.0000 -77407.7053 0.0000 -77407.7053 -77407.7053 0.0000 -2734.9308 -2710.6430 369451.9076 -2734.9308 -2710.6430 LINE MINIMIZER BRACKET: DX 0.000404721 0.000400294 DU -0.308603 0.301631 DUDX -1583.25 -0.279871 1566.13 LINE MINIMIZER REDUCING GRADIENT FROM 4759.94 TO 4.75994 PRESSURE: 3672 -3283.25 -62.1129 -49.1473 -62.1129 -3330.56 -49.5908 -49.1473 -49.5908 -1550.27 GPRESSURE: 3672 -3269.28 -58.851 -48.0613 -62.7714 -3312.88 -47.3163 -47.8458 -48.3736 -1542.94 ENERGY: 3672 2624.5670 3638.9401 5649.6443 6.6958 -92494.4255 3164.3441 0.0000 0.0000 0.0000 -77410.2343 0.0000 -77410.2343 -77410.2343 0.0000 -2721.3594 -2708.3637 369451.9076 -2721.3594 -2708.3637 PRESSURE: 3673 -3265.4 -61.5246 -47.8364 -61.5246 -3319.01 -52.1209 -47.8364 -52.1209 -1540.81 GPRESSURE: 3673 -3264.8 -57.3615 -48.4861 -61.7271 -3312.45 -48.1059 -47.3059 -49.1445 -1540.89 ENERGY: 3673 2623.2138 3638.6244 5649.6566 6.6861 -92492.7436 3163.9048 0.0000 0.0000 0.0000 -77410.6579 0.0000 -77410.6579 -77410.6579 0.0000 -2708.4084 -2706.0473 369451.9076 -2708.4084 -2706.0473 PRESSURE: 3674 -3231.77 -60.2177 -45.066 -60.2177 -3297.95 -57.1654 -45.066 -57.1654 -1523.66 GPRESSURE: 3674 -3255.9 -54.3154 -49.2628 -59.5683 -3311.53 -49.7112 -46.1612 -50.7239 -1536.8 ENERGY: 3674 2624.9510 3639.2215 5649.7041 6.6843 -92489.4052 3163.5519 0.0000 0.0000 0.0000 -77405.2923 0.0000 -77405.2923 -77405.2923 0.0000 -2684.4623 -2701.4104 369451.9076 -2684.4623 -2701.4104 LINE MINIMIZER BRACKET: DX 0.000746948 0.0014939 DU -0.42363 5.36558 DUDX -1957.32 838.313 6413.54 PRESSURE: 3675 -3270.63 -61.7039 -48.2379 -61.7039 -3322.38 -51.3886 -48.2379 -51.3886 -1543.57 GPRESSURE: 3675 -3266.11 -57.8083 -48.3682 -62.0419 -3312.57 -47.8906 -47.4751 -48.9356 -1541.51 ENERGY: 3675 2623.4621 3638.6757 5649.6521 6.6884 -92493.2353 3164.0173 0.0000 0.0000 0.0000 -77410.7396 0.0000 -77410.7396 -77410.7396 0.0000 -2712.1933 -2706.7291 369451.9076 -2712.1933 -2706.7291 LINE MINIMIZER BRACKET: DX 0.000524183 0.000222766 DU -0.505291 0.0816607 DUDX -1957.32 5.23249 838.313 PRESSURE: 3676 -3271.89 -61.7427 -48.3305 -61.7427 -3323.17 -51.2091 -48.3305 -51.2091 -1544.23 GPRESSURE: 3676 -3266.43 -57.9103 -48.339 -62.1123 -3312.59 -47.833 -47.5135 -48.8792 -1541.65 ENERGY: 3676 2623.5397 3638.6931 5649.6511 6.6890 -92493.3549 3164.0461 0.0000 0.0000 0.0000 -77410.7358 0.0000 -77410.7358 -77410.7358 0.0000 -2713.0964 -2706.8937 369451.9076 -2713.0964 -2706.8937 LINE MINIMIZER BRACKET: DX 5.24183e-05 0.000222766 DU -0.00372625 0.0816607 DUDX -190.861 5.23249 838.313 PRESSURE: 3677 -3270.76 -61.7078 -48.2479 -61.7078 -3322.46 -51.3709 -48.2479 -51.3709 -1543.64 GPRESSURE: 3677 -3266.14 -57.8187 -48.3662 -62.0489 -3312.58 -47.885 -47.4796 -48.9302 -1541.52 ENERGY: 3677 2623.4696 3638.6774 5649.6520 6.6885 -92493.2492 3164.0202 0.0000 0.0000 0.0000 -77410.7417 0.0000 -77410.7417 -77410.7417 0.0000 -2712.2856 -2706.7475 369451.9076 -2712.2856 -2706.7475 LINE MINIMIZER BRACKET: DX 4.71765e-05 5.24183e-06 DU -0.00581518 0.00208893 DUDX -190.861 -14.3877 5.23249 PRESSURE: 3678 -3270.75 -61.7074 -48.2469 -61.7074 -3322.45 -51.3727 -48.2469 -51.3727 -1543.63 GPRESSURE: 3678 -3266.14 -57.8176 -48.3664 -62.0481 -3312.58 -47.8856 -47.4792 -48.9308 -1541.52 ENERGY: 3678 2623.4688 3638.6772 5649.6520 6.6884 -92493.2481 3164.0199 0.0000 0.0000 0.0000 -77410.7417 0.0000 -77410.7417 -77410.7417 0.0000 -2712.2766 -2706.7458 369451.9076 -2712.2766 -2706.7458 LINE MINIMIZER BRACKET: DX 5.24183e-07 4.71765e-06 DU -2.91137e-05 0.00211805 DUDX -14.3877 -12.4265 5.23249 PRESSURE: 3679 -3270.74 -61.707 -48.2461 -61.707 -3322.44 -51.3743 -48.2461 -51.3743 -1543.63 GPRESSURE: 3679 -3266.14 -57.8167 -48.3667 -62.0475 -3312.58 -47.8861 -47.4788 -48.9313 -1541.52 ENERGY: 3679 2623.4681 3638.6771 5649.6520 6.6884 -92493.2470 3164.0196 0.0000 0.0000 0.0000 -77410.7417 0.0000 -77410.7417 -77410.7417 0.0000 -2712.2685 -2706.7443 369451.9076 -2712.2685 -2706.7443 LINE MINIMIZER BRACKET: DX 5.24183e-07 4.71765e-07 DU -2.91137e-05 1.3406e-05 DUDX -14.3877 -12.4265 -10.6617 PRESSURE: 3680 -3270.75 -61.7074 -48.2469 -61.7074 -3322.45 -51.3727 -48.2469 -51.3727 -1543.63 GPRESSURE: 3680 -3266.14 -57.8176 -48.3664 -62.0481 -3312.58 -47.8856 -47.4792 -48.9308 -1541.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680 2623.4688 3638.6772 5649.6520 6.6884 -92493.2481 3164.0199 0.0000 0.0000 0.0000 -77410.7417 0.0000 -77410.7417 -77410.7417 0.0000 -2712.2766 -2706.7458 369451.9076 -2712.2766 -2706.7458 LINE MINIMIZER REDUCING GRADIENT FROM 5627.63 TO 5.62763 PRESSURE: 3681 -3249 -66.305 -49.0001 -66.305 -3301.37 -46.4461 -49.0001 -46.4461 -1527.78 GPRESSURE: 3681 -3259.95 -62.6308 -50.4539 -66.0154 -3306 -43.6733 -49.0117 -44.5037 -1533.18 ENERGY: 3681 2621.5268 3637.3812 5649.6755 6.6821 -92492.0142 3163.6063 0.0000 0.0000 0.0000 -77413.1423 0.0000 -77413.1423 -77413.1423 0.0000 -2692.7190 -2699.7107 369451.9076 -2692.7190 -2699.7107 PRESSURE: 3682 -3228.05 -70.8192 -49.7302 -70.8192 -3281.01 -41.4592 -49.7302 -41.4592 -1512.6 GPRESSURE: 3682 -3253.86 -67.4002 -52.5335 -69.9393 -3299.4 -39.4262 -50.5338 -40.0499 -1524.89 ENERGY: 3682 2621.4614 3636.5796 5649.7081 6.6852 -92490.7663 3163.3750 0.0000 0.0000 0.0000 -77412.9569 0.0000 -77412.9569 -77412.9569 0.0000 -2673.8853 -2692.7174 369451.9076 -2673.8853 -2692.7174 LINE MINIMIZER BRACKET: DX 0.000652305 0.000652305 DU -2.40058 0.185326 DUDX -5627.63 -1674.28 2273.82 PRESSURE: 3683 -3239.94 -68.2394 -49.3094 -68.2394 -3292.55 -44.3165 -49.3094 -44.3165 -1521.23 GPRESSURE: 3683 -3257.33 -64.6681 -51.3385 -67.6949 -3303.15 -41.8558 -49.6569 -42.5998 -1529.66 ENERGY: 3683 2621.2693 3636.9781 5649.6883 6.6823 -92491.4781 3163.4853 0.0000 0.0000 0.0000 -77413.3749 0.0000 -77413.3749 -77413.3749 0.0000 -2684.5750 -2696.7112 369451.9076 -2684.5750 -2696.7112 LINE MINIMIZER BRACKET: DX 0.000278837 0.000373468 DU -0.23263 0.417956 DUDX -1674.28 13.9239 2273.82 PRESSURE: 3684 -3240.82 -68.0438 -49.2752 -68.0438 -3293.43 -44.5224 -49.2752 -44.5224 -1521.87 GPRESSURE: 3684 -3257.57 -64.4618 -51.2471 -67.5246 -3303.44 -42.0302 -49.5893 -42.7826 -1530 ENERGY: 3684 2621.2796 3637.0143 5649.6870 6.6822 -92491.5224 3163.4959 0.0000 0.0000 0.0000 -77413.3634 0.0000 -77413.3634 -77413.3634 0.0000 -2685.3736 -2697.0006 369451.9076 -2685.3736 -2697.0006 LINE MINIMIZER BRACKET: DX 2.78837e-05 0.000373468 DU -0.0114634 0.417956 DUDX -154.852 13.9239 2273.82 PRESSURE: 3685 -3240.03 -68.2203 -49.3109 -68.2203 -3292.65 -44.3383 -49.3109 -44.3383 -1521.29 GPRESSURE: 3685 -3257.35 -64.6476 -51.3343 -67.6784 -3303.18 -41.8747 -49.6549 -42.6193 -1529.69 ENERGY: 3685 2621.2702 3636.9817 5649.6882 6.6823 -92491.4823 3163.4863 0.0000 0.0000 0.0000 -77413.3737 0.0000 -77413.3737 -77413.3737 0.0000 -2684.6546 -2696.7398 369451.9076 -2684.6546 -2696.7398 LINE MINIMIZER BRACKET: DX 2.78837e-06 0.000373468 DU -0.00115928 0.417956 DUDX -2.9531 13.9239 2273.82 LINE MINIMIZER REDUCING GRADIENT FROM 4701.34 TO 4.70134 PRESSURE: 3686 -3236.76 -65.5429 -49.9844 -65.5429 -3288.85 -44.4654 -49.9844 -44.4654 -1518.23 GPRESSURE: 3686 -3253.91 -62.9524 -51.7954 -65.2308 -3300.43 -43.1551 -49.6947 -44.2571 -1525.98 ENERGY: 3686 2622.0018 3636.4875 5649.6684 6.6855 -92493.1447 3163.5207 0.0000 0.0000 0.0000 -77414.7808 0.0000 -77414.7808 -77414.7808 0.0000 -2681.2814 -2693.4426 369451.9076 -2681.2814 -2693.4426 PRESSURE: 3687 -3233.58 -62.8265 -50.6517 -62.8265 -3285.19 -44.5881 -50.6517 -44.5881 -1515.3 GPRESSURE: 3687 -3250.41 -61.2199 -52.2547 -62.7521 -3297.67 -44.4324 -49.731 -45.8941 -1522.28 ENERGY: 3687 2623.0560 3636.1036 5649.6510 6.6896 -92494.7836 3163.5890 0.0000 0.0000 0.0000 -77415.6945 0.0000 -77415.6945 -77415.6945 0.0000 -2678.0251 -2690.1214 369451.9076 -2678.0251 -2690.1214 PRESSURE: 3688 -3227.61 -57.4695 -51.974 -57.4695 -3278.32 -44.7805 -51.974 -44.7805 -1509.81 GPRESSURE: 3688 -3243.38 -57.846 -53.1793 -57.8916 -3292.13 -46.9364 -49.8166 -49.1267 -1514.88 ENERGY: 3688 2626.1330 3635.6665 5649.6236 6.6998 -92498.0398 3163.8268 0.0000 0.0000 0.0000 -77416.0901 0.0000 -77416.0901 -77416.0901 0.0000 -2671.9141 -2683.4622 369451.9076 -2671.9141 -2683.4622 PRESSURE: 3689 -3217.52 -46.6502 -54.4041 -46.6502 -3266.46 -45.1866 -54.4041 -45.1866 -1500.3 GPRESSURE: 3689 -3229.42 -51.0646 -54.8896 -48.1489 -3281.17 -51.9865 -49.8374 -55.6453 -1500 ENERGY: 3689 2636.1702 3636.1165 5649.5981 6.7291 -92504.5805 3164.7011 0.0000 0.0000 0.0000 -77411.2655 0.0000 -77411.2655 -77411.2655 0.0000 -2661.4252 -2670.1970 369451.9076 -2661.4252 -2670.1970 LINE MINIMIZER BRACKET: DX 0.000684497 0.00136899 DU -0.395634 4.82459 DUDX -1956.94 788.659 6286.52 PRESSURE: 3690 -3229.29 -59.0003 -51.6001 -59.0003 -3280.28 -44.7327 -51.6001 -44.7327 -1511.38 GPRESSURE: 3690 -3245.43 -58.8017 -52.9178 -59.2781 -3293.77 -46.2207 -49.7973 -48.1993 -1517.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690 2625.1125 3635.7473 5649.6305 6.6965 -92497.1296 3163.7444 0.0000 0.0000 0.0000 -77416.1983 0.0000 -77416.1983 -77416.1983 0.0000 -2673.6498 -2685.4140 369451.9076 -2673.6498 -2685.4140 LINE MINIMIZER BRACKET: DX 0.000486994 0.000197503 DU -0.503785 0.108152 DUDX -1956.94 -3.79659 788.659 LINE MINIMIZER REDUCING GRADIENT FROM 4081 TO 4.081 PRESSURE: 3691 -3234.7 -61.283 -50.795 -61.283 -3282.11 -44.8129 -50.795 -44.8129 -1510.69 GPRESSURE: 3691 -3246.46 -62.0723 -51.8265 -61.9553 -3291.61 -45.3655 -48.4052 -48.0679 -1514.98 ENERGY: 3691 2626.6563 3634.7391 5649.5809 6.6930 -92500.0537 3164.2370 0.0000 0.0000 0.0000 -77418.1473 0.0000 -77418.1473 -77418.1473 0.0000 -2675.8323 -2684.3470 369451.9076 -2675.8323 -2684.3470 PRESSURE: 3692 -3240.52 -63.471 -49.9952 -63.471 -3284.48 -44.8447 -49.9952 -44.8447 -1510.49 GPRESSURE: 3692 -3247.47 -65.2739 -50.7619 -64.5648 -3289.52 -44.4625 -47.0368 -47.8939 -1512.98 ENERGY: 3692 2629.3165 3634.1429 5649.5405 6.6905 -92502.9736 3164.8259 0.0000 0.0000 0.0000 -77418.4573 0.0000 -77418.4573 -77418.4573 0.0000 -2678.4954 -2683.3220 369451.9076 -2678.4954 -2683.3220 PRESSURE: 3693 -3253.44 -67.8787 -48.2512 -67.8787 -3290.91 -45.0112 -48.2512 -45.0112 -1511.52 GPRESSURE: 3693 -3249.47 -71.7976 -48.5542 -69.9006 -3285.65 -42.7688 -44.2297 -47.67 -1509.16 ENERGY: 3693 2637.9900 3634.1871 5649.4867 6.6886 -92508.8226 3166.2891 0.0000 0.0000 0.0000 -77414.1811 0.0000 -77414.1811 -77414.1811 0.0000 -2685.2897 -2681.4254 369451.9076 -2685.2897 -2681.4254 LINE MINIMIZER BRACKET: DX 0.000680675 0.00136135 DU -0.309979 4.27622 DUDX -1672.95 735.049 5553.41 PRESSURE: 3694 -3238.66 -62.8043 -50.2528 -62.8043 -3283.7 -44.8095 -50.2528 -44.8095 -1510.48 GPRESSURE: 3694 -3247.14 -64.2912 -51.0985 -63.7648 -3290.17 -44.7164 -47.466 -47.9214 -1513.57 ENERGY: 3694 2628.3760 3634.2830 5649.5520 6.6912 -92502.0668 3164.6339 0.0000 0.0000 0.0000 -77418.5308 0.0000 -77418.5308 -77418.5308 0.0000 -2677.6158 -2683.6276 369451.9076 -2677.6158 -2683.6276 LINE MINIMIZER BRACKET: DX 0.000470532 0.000210143 DU -0.383415 0.0734362 DUDX -1672.95 -8.38103 735.049 PRESSURE: 3695 -3238.85 -62.8692 -50.229 -62.8692 -3283.78 -44.8098 -50.229 -44.8098 -1510.48 GPRESSURE: 3695 -3247.18 -64.3876 -51.0668 -63.8432 -3290.11 -44.6874 -47.4246 -47.9154 -1513.5 ENERGY: 3695 2628.4653 3634.2672 5649.5508 6.6911 -92502.1584 3164.6527 0.0000 0.0000 0.0000 -77418.5313 0.0000 -77418.5313 -77418.5313 0.0000 -2677.7026 -2683.5976 369451.9076 -2677.7026 -2683.5976 LINE MINIMIZER BRACKET: DX 2.10143e-05 0.000189129 DU -0.000559503 0.0739957 DUDX -8.38103 65.9684 735.049 PRESSURE: 3696 -3238.78 -62.8472 -50.2365 -62.8472 -3283.75 -44.8113 -50.2365 -44.8113 -1510.48 GPRESSURE: 3696 -3247.16 -64.3544 -51.0771 -63.8161 -3290.13 -44.6995 -47.4386 -47.9192 -1513.53 ENERGY: 3696 2628.4334 3634.2728 5649.5512 6.6911 -92502.1250 3164.6460 0.0000 0.0000 0.0000 -77418.5305 0.0000 -77418.5305 -77418.5305 0.0000 -2677.6708 -2683.6073 369451.9076 -2677.6708 -2683.6073 LINE MINIMIZER BRACKET: DX 7.48587e-06 0.000189129 DU -0.000849437 0.0739957 DUDX 39.4811 65.9684 735.049 PRESSURE: 3697 -3238.85 -62.8692 -50.229 -62.8692 -3283.78 -44.8098 -50.229 -44.8098 -1510.48 GPRESSURE: 3697 -3247.18 -64.3876 -51.0668 -63.8432 -3290.11 -44.6874 -47.4246 -47.9154 -1513.5 ENERGY: 3697 2628.4653 3634.2672 5649.5508 6.6911 -92502.1584 3164.6527 0.0000 0.0000 0.0000 -77418.5313 0.0000 -77418.5313 -77418.5313 0.0000 -2677.7026 -2683.5976 369451.9076 -2677.7026 -2683.5976 LINE MINIMIZER REDUCING GRADIENT FROM 3947.57 TO 3.94757 PRESSURE: 3698 -3241.79 -59.8293 -51.3979 -59.8293 -3287.43 -44.1735 -51.3979 -44.1735 -1514.71 GPRESSURE: 3698 -3250.4 -61.9858 -52.4204 -60.5825 -3292.32 -42.9242 -49.3183 -45.4033 -1518.94 ENERGY: 3698 2626.8604 3633.1040 5649.4538 6.6853 -92501.6529 3165.1858 0.0000 0.0000 0.0000 -77420.3636 0.0000 -77420.3636 -77420.3636 0.0000 -2681.3113 -2687.2189 369451.9076 -2681.3113 -2687.2189 PRESSURE: 3699 -3245.11 -56.7737 -52.563 -56.7737 -3291.55 -43.5359 -52.563 -43.5359 -1519.36 GPRESSURE: 3699 -3253.57 -59.5889 -53.785 -57.3163 -3294.56 -41.1674 -51.2225 -42.9015 -1524.4 ENERGY: 3699 2626.2308 3632.3048 5649.3654 6.6835 -92501.1205 3165.8078 0.0000 0.0000 0.0000 -77420.7281 0.0000 -77420.7281 -77420.7281 0.0000 -2685.3399 -2690.8438 369451.9076 -2685.3399 -2690.8438 PRESSURE: 3700 -3253.16 -50.5358 -54.6778 -50.5358 -3301.16 -42.2069 -54.6778 -42.2069 -1529.78 GPRESSURE: 3700 -3260.07 -54.7314 -56.3636 -50.7151 -3299.08 -37.6147 -54.8739 -37.8811 -1535.28 TIMING: 3700 CPU: 514.289, 0.138248/step Wall: 514.289, 0.138248/step, 0.0115207 hours remaining, 2584.035156 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: 3700 2627.8940 3631.8000 5649.2146 6.6920 -92500.0154 3167.3140 0.0000 0.0000 0.0000 -77417.1008 0.0000 -77417.1008 -77417.1008 0.0000 -2694.7026 -2698.1453 369451.9076 -2694.7026 -2698.1453 LINE MINIMIZER BRACKET: DX 0.000643261 0.00128652 DU -0.364543 3.62733 DUDX -1700.2 544.676 5028.11 PRESSURE: 3701 -3244.24 -57.533 -52.293 -57.533 -3290.5 -43.6992 -52.293 -43.6992 -1518.17 GPRESSURE: 3701 -3252.77 -60.1841 -53.4658 -58.1259 -3294.01 -41.6056 -50.7706 -43.5202 -1523.05 ENERGY: 3701 2626.2950 3632.4670 5649.3863 6.6836 -92501.2442 3165.6472 0.0000 0.0000 0.0000 -77420.7652 0.0000 -77420.7652 -77420.7652 0.0000 -2684.3042 -2689.9449 369451.9076 -2684.3042 -2689.9449 LINE MINIMIZER BRACKET: DX 0.000485634 0.000157627 DU -0.401613 0.0370706 DUDX -1700.2 -5.13304 544.676 PRESSURE: 3702 -3244.33 -57.4517 -52.3223 -57.4517 -3290.61 -43.6811 -52.3223 -43.6811 -1518.29 GPRESSURE: 3702 -3252.86 -60.1193 -53.5001 -58.0394 -3294.07 -41.5601 -50.8182 -43.4561 -1523.18 ENERGY: 3702 2626.2859 3632.4498 5649.3842 6.6836 -92501.2353 3165.6630 0.0000 0.0000 0.0000 -77420.7689 0.0000 -77420.7689 -77420.7689 0.0000 -2684.4102 -2690.0382 369451.9076 -2684.4102 -2690.0382 LINE MINIMIZER BRACKET: DX 1.57627e-05 0.000141864 DU -0.00365373 0.0407243 DUDX -5.13304 49.851 544.676 PRESSURE: 3703 -3244.32 -57.4602 -52.3178 -57.4602 -3290.6 -43.6843 -52.3178 -43.6843 -1518.28 GPRESSURE: 3703 -3252.85 -60.1262 -53.495 -58.0482 -3294.07 -41.566 -50.812 -43.4639 -1523.17 ENERGY: 3703 2626.2868 3632.4515 5649.3844 6.6836 -92501.2349 3165.6615 0.0000 0.0000 0.0000 -77420.7672 0.0000 -77420.7672 -77420.7672 0.0000 -2684.3982 -2690.0274 369451.9076 -2684.3982 -2690.0274 LINE MINIMIZER BRACKET: DX 1.57627e-06 0.000141864 DU -0.00163694 0.0407243 DUDX 44.3532 49.851 544.676 PRESSURE: 3704 -3244.33 -57.4517 -52.3223 -57.4517 -3290.61 -43.6811 -52.3223 -43.6811 -1518.29 GPRESSURE: 3704 -3252.86 -60.1192 -53.5001 -58.0394 -3294.07 -41.5601 -50.8182 -43.4561 -1523.18 ENERGY: 3704 2626.2859 3632.4498 5649.3842 6.6836 -92501.2353 3165.6630 0.0000 0.0000 0.0000 -77420.7689 0.0000 -77420.7689 -77420.7689 0.0000 -2684.4102 -2690.0382 369451.9076 -2684.4102 -2690.0382 LINE MINIMIZER REDUCING GRADIENT FROM 3472.91 TO 3.47291 PRESSURE: 3705 -3256 -59.1428 -51.1672 -59.1428 -3299.31 -45.8812 -51.1672 -45.8812 -1525.93 GPRESSURE: 3705 -3258.9 -62.9958 -52.221 -59.842 -3299.96 -44.2622 -50.1481 -45.3681 -1528.58 ENERGY: 3705 2624.9356 3632.2175 5649.2999 6.6835 -92501.7923 3166.2821 0.0000 0.0000 0.0000 -77422.3737 0.0000 -77422.3737 -77422.3737 0.0000 -2693.7465 -2695.8118 369451.9076 -2693.7465 -2695.8118 PRESSURE: 3706 -3268.09 -60.8105 -50.0069 -60.8105 -3308.47 -48.1408 -50.0069 -48.1408 -1533.92 GPRESSURE: 3706 -3264.98 -65.8701 -50.9476 -61.6443 -3305.92 -47.0178 -49.4821 -47.3367 -1534 ENERGY: 3706 2624.4834 3632.2589 5649.2217 6.6873 -92502.3657 3166.9810 0.0000 0.0000 0.0000 -77422.7334 0.0000 -77422.7334 -77422.7334 0.0000 -2703.4909 -2701.6378 369451.9076 -2703.4909 -2701.6378 PRESSURE: 3707 -3293.69 -64.0737 -47.5374 -64.0737 -3327.93 -52.6075 -47.5374 -52.6075 -1550.9 GPRESSURE: 3707 -3277.48 -71.6193 -48.29 -65.2444 -3317.91 -52.4621 -48.0363 -51.2137 -1544.88 ENERGY: 3707 2626.2726 3633.1633 5649.0834 6.7064 -92503.5320 3168.6149 0.0000 0.0000 0.0000 -77419.6914 0.0000 -77419.6914 -77419.6914 0.0000 -2724.1758 -2713.4233 369451.9076 -2724.1758 -2713.4233 LINE MINIMIZER BRACKET: DX 0.00065124 0.00130248 DU -0.359767 3.04199 DUDX -1526.06 419.141 4306.09 PRESSURE: 3708 -3265.44 -60.4562 -50.269 -60.4562 -3306.47 -47.6626 -50.269 -47.6626 -1532.15 GPRESSURE: 3708 -3263.66 -65.2538 -51.2328 -61.2606 -3304.65 -46.4328 -49.637 -46.9217 -1532.82 ENERGY: 3708 2624.5050 3632.2268 5649.2380 6.6862 -92502.2394 3166.8235 0.0000 0.0000 0.0000 -77422.7599 0.0000 -77422.7599 -77422.7599 0.0000 -2701.3531 -2700.3756 369451.9076 -2701.3531 -2700.3756 LINE MINIMIZER BRACKET: DX 0.000510766 0.000140474 DU -0.386202 0.0264351 DUDX -1526.06 -0.307536 419.141 LINE MINIMIZER REDUCING GRADIENT FROM 3862.67 TO 3.86267 PRESSURE: 3709 -3281.8 -59.5329 -51.7749 -59.5329 -3317.77 -45.344 -51.7749 -45.344 -1540.91 GPRESSURE: 3709 -3268.39 -65.0162 -52.4152 -61.1466 -3307.6 -44.0214 -51.6075 -43.9372 -1534.95 ENERGY: 3709 2625.3540 3633.1882 5649.1696 6.6876 -92506.3374 3167.6242 0.0000 0.0000 0.0000 -77424.3139 0.0000 -77424.3139 -77424.3139 0.0000 -2713.4962 -2703.6470 369451.9076 -2713.4962 -2703.6470 PRESSURE: 3710 -3298.61 -58.5899 -53.2621 -58.5899 -3329.54 -43.028 -53.2621 -43.028 -1550.07 GPRESSURE: 3710 -3273.17 -64.7827 -53.5914 -61.0348 -3310.6 -41.6099 -53.5675 -40.957 -1537.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710 2627.2737 3634.4735 5649.1064 6.6906 -92510.4363 3168.5112 0.0000 0.0000 0.0000 -77424.3810 0.0000 -77424.3810 -77424.3810 0.0000 -2726.0737 -2706.9649 369451.9076 -2726.0737 -2706.9649 PRESSURE: 3711 -3333.52 -56.6606 -56.1059 -56.6606 -3354.54 -38.4403 -56.1059 -38.4403 -1569.58 GPRESSURE: 3711 -3282.82 -64.3426 -55.8462 -60.8338 -3316.87 -36.8206 -57.3865 -35.0451 -1541.55 ENERGY: 3711 2634.3299 3638.0147 5648.9957 6.7014 -92518.6467 3170.5399 0.0000 0.0000 0.0000 -77420.0650 0.0000 -77420.0650 -77420.0650 0.0000 -2752.5455 -2713.7484 369451.9076 -2752.5455 -2713.7484 LINE MINIMIZER BRACKET: DX 0.000588027 0.00117605 DU -0.0671075 4.31594 DUDX -1334.93 1192 6245.84 PRESSURE: 3712 -3290.87 -59.02 -52.5891 -59.02 -3324.12 -44.0972 -52.5891 -44.0972 -1545.86 GPRESSURE: 3712 -3270.98 -64.8878 -53.058 -61.0839 -3309.23 -42.7244 -52.6768 -42.3295 -1536.14 ENERGY: 3712 2626.2648 3633.8468 5649.1346 6.6890 -92508.5699 3168.0958 0.0000 0.0000 0.0000 -77424.5389 0.0000 -77424.5389 -77424.5389 0.0000 -2720.2847 -2705.4495 369451.9076 -2720.2847 -2705.4495 LINE MINIMIZER BRACKET: DX 0.000319703 0.000268324 DU -0.224993 0.157885 DUDX -1334.93 39.0094 1192 PRESSURE: 3713 -3289.95 -59.0635 -52.5078 -59.0635 -3323.48 -44.2238 -52.5078 -44.2238 -1545.38 GPRESSURE: 3713 -3270.71 -64.8925 -52.9937 -61.0823 -3309.06 -42.8564 -52.5703 -42.4923 -1536.04 ENERGY: 3713 2626.1595 3633.7766 5649.1380 6.6889 -92508.3484 3168.0475 0.0000 0.0000 0.0000 -77424.5379 0.0000 -77424.5379 -77424.5379 0.0000 -2719.6019 -2705.2707 369451.9076 -2719.6019 -2705.2707 LINE MINIMIZER BRACKET: DX 3.19703e-05 0.000268324 DU -0.000997777 0.157885 DUDX -98.3817 39.0094 1192 PRESSURE: 3714 -3290.61 -59.0314 -52.5685 -59.0314 -3323.94 -44.1329 -52.5685 -44.1329 -1545.73 GPRESSURE: 3714 -3270.9 -64.8885 -53.0421 -61.0827 -3309.18 -42.7617 -52.6491 -42.3752 -1536.12 ENERGY: 3714 2626.2352 3633.8272 5649.1355 6.6890 -92508.5084 3168.0823 0.0000 0.0000 0.0000 -77424.5391 0.0000 -77424.5391 -77424.5391 0.0000 -2720.0949 -2705.3999 369451.9076 -2720.0949 -2705.3999 LINE MINIMIZER BRACKET: DX 2.30899e-05 8.8804e-06 DU -0.00119217 0.000194395 DUDX -98.3817 0.843179 39.0094 LINE MINIMIZER REDUCING GRADIENT FROM 2902.55 TO 2.90255 PRESSURE: 3715 -3295.14 -58.2501 -50.6052 -58.2501 -3327.62 -45.1539 -50.6052 -45.1539 -1551.09 GPRESSURE: 3715 -3272.34 -63.1563 -50.8656 -60.4586 -3308.27 -43.1144 -51.5621 -42.3119 -1538.25 ENERGY: 3715 2627.1526 3635.1973 5649.0925 6.6841 -92512.7310 3168.7005 0.0000 0.0000 0.0000 -77425.9039 0.0000 -77425.9039 -77425.9039 0.0000 -2724.6185 -2706.2858 369451.9076 -2724.6185 -2706.2858 PRESSURE: 3716 -3300.01 -57.4756 -48.6455 -57.4756 -3331.73 -46.1899 -48.6455 -46.1899 -1556.87 GPRESSURE: 3716 -3273.8 -61.4431 -48.7008 -59.8501 -3307.46 -43.4763 -50.4864 -42.2629 -1540.52 ENERGY: 3716 2628.7338 3636.8118 5649.0544 6.6806 -92517.0317 3169.3820 0.0000 0.0000 0.0000 -77426.3690 0.0000 -77426.3690 -77426.3690 0.0000 -2729.5373 -2707.2586 369451.9076 -2729.5373 -2707.2586 PRESSURE: 3717 -3310.66 -55.9337 -44.6066 -55.9337 -3340.83 -48.2824 -44.6066 -48.2824 -1569.32 GPRESSURE: 3717 -3276.71 -58.0562 -44.2773 -58.6797 -3305.75 -44.2169 -48.237 -42.1939 -1545.09 ENERGY: 3717 2633.8889 3640.7737 5648.9926 6.6779 -92525.5833 3170.9324 0.0000 0.0000 0.0000 -77424.3177 0.0000 -77424.3177 -77424.3177 0.0000 -2740.2665 -2709.1804 369451.9076 -2740.2665 -2709.1804 LINE MINIMIZER BRACKET: DX 0.000648619 0.00129724 DU -0.465165 2.05136 DUDX -1401.03 99.9097 3101.06 PRESSURE: 3718 -3299.52 -57.5431 -48.8397 -57.5431 -3331.32 -46.0953 -48.8397 -46.0953 -1556.27 GPRESSURE: 3718 -3273.66 -61.6039 -48.9154 -59.901 -3307.55 -43.4485 -50.5915 -42.277 -1540.28 ENERGY: 3718 2628.5458 3636.6394 5649.0580 6.6809 -92516.6054 3169.3110 0.0000 0.0000 0.0000 -77426.3703 0.0000 -77426.3703 -77426.3703 0.0000 -2729.0353 -2707.1652 369451.9076 -2729.0353 -2707.1652 LINE MINIMIZER BRACKET: DX 0.000583757 6.48619e-05 DU -0.46644 0.00127547 DUDX -1401.03 -50.1386 99.9097 PRESSURE: 3719 -3299.7 -57.5142 -48.7695 -57.5142 -3331.46 -46.1261 -48.7695 -46.1261 -1556.48 GPRESSURE: 3719 -3273.71 -61.5416 -48.8379 -59.8777 -3307.52 -43.4552 -50.5532 -42.2688 -1540.36 ENERGY: 3719 2628.6126 3636.7010 5649.0567 6.6808 -92516.7569 3169.3365 0.0000 0.0000 0.0000 -77426.3694 0.0000 -77426.3694 -77426.3694 0.0000 -2729.2135 -2707.1971 369451.9076 -2729.2135 -2707.1971 LINE MINIMIZER BRACKET: DX 0.000583757 2.32947e-05 DU -0.46644 0.00093296 DUDX -1401.03 -50.1386 3.76055 PRESSURE: 3720 -3299.57 -57.5388 -48.8173 -57.5388 -3331.36 -46.1044 -48.8173 -46.1044 -1556.33 GPRESSURE: 3720 -3273.68 -61.5901 -48.8908 -59.8982 -3307.55 -43.451 -50.5779 -42.2752 -1540.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720 2628.5643 3636.6565 5649.0576 6.6808 -92516.6504 3169.3181 0.0000 0.0000 0.0000 -77426.3731 0.0000 -77426.3731 -77426.3731 0.0000 -2729.0878 -2707.1770 369451.9076 -2729.0878 -2707.1770 LINE MINIMIZER BRACKET: DX 6.47512e-06 1.68196e-05 DU -0.00274449 0.00367745 DUDX -50.1386 -35.1464 3.76055 PRESSURE: 3721 -3299.59 -57.5353 -48.8128 -57.5353 -3331.37 -46.1061 -48.8128 -46.1061 -1556.35 GPRESSURE: 3721 -3273.68 -61.5842 -48.8856 -59.8951 -3307.55 -43.4511 -50.5758 -42.2741 -1540.32 ENERGY: 3721 2628.5691 3636.6609 5649.0575 6.6808 -92516.6626 3169.3199 0.0000 0.0000 0.0000 -77426.3743 0.0000 -77426.3743 -77426.3743 0.0000 -2729.1020 -2707.1806 369451.9076 -2729.1020 -2707.1806 LINE MINIMIZER BRACKET: DX 1.68196e-06 1.51377e-05 DU -0.0012047 0.00488215 DUDX -35.1464 -31.256 3.76055 PRESSURE: 3722 -3299.6 -57.533 -48.8097 -57.533 -3331.38 -46.1093 -48.8097 -46.1093 -1556.36 GPRESSURE: 3722 -3273.68 -61.5796 -48.8822 -59.8931 -3307.54 -43.4528 -50.5748 -42.2749 -1540.32 ENERGY: 3722 2628.5734 3636.6649 5649.0574 6.6808 -92516.6714 3169.3216 0.0000 0.0000 0.0000 -77426.3732 0.0000 -77426.3732 -77426.3732 0.0000 -2729.1125 -2707.1815 369451.9076 -2729.1125 -2707.1815 LINE MINIMIZER BRACKET: DX 1.68196e-06 1.51377e-06 DU -0.0012047 0.00110266 DUDX -35.1464 -31.256 -27.7551 PRESSURE: 3723 -3299.59 -57.5353 -48.8128 -57.5353 -3331.37 -46.1061 -48.8128 -46.1061 -1556.35 GPRESSURE: 3723 -3273.68 -61.5842 -48.8856 -59.8951 -3307.55 -43.4511 -50.5758 -42.2741 -1540.32 ENERGY: 3723 2628.5691 3636.6609 5649.0575 6.6808 -92516.6626 3169.3199 0.0000 0.0000 0.0000 -77426.3743 0.0000 -77426.3743 -77426.3743 0.0000 -2729.1020 -2707.1806 369451.9076 -2729.1020 -2707.1806 LINE MINIMIZER REDUCING GRADIENT FROM 2809.55 TO 2.80955 PRESSURE: 3724 -3285.35 -59.9529 -51.6452 -59.9529 -3321.43 -45.7654 -51.6452 -45.7654 -1542.61 GPRESSURE: 3724 -3270 -62.8025 -51.2623 -61.7054 -3306.69 -43.9057 -53.5505 -42.3216 -1533.56 ENERGY: 3724 2626.5911 3637.2520 5649.0326 6.6791 -92516.5621 3169.2939 0.0000 0.0000 0.0000 -77427.7133 0.0000 -77427.7133 -77427.7133 0.0000 -2716.4641 -2703.4161 369451.9076 -2716.4641 -2703.4161 PRESSURE: 3725 -3271.41 -62.3583 -54.4297 -62.3583 -3311.76 -45.4555 -54.4297 -45.4555 -1529.07 GPRESSURE: 3725 -3266.35 -64.0186 -53.6 -63.5153 -3305.84 -44.3847 -56.4831 -42.3956 -1526.78 ENERGY: 3725 2625.2127 3638.0378 5649.0131 6.6820 -92516.4527 3169.3229 0.0000 0.0000 0.0000 -77428.1842 0.0000 -77428.1842 -77428.1842 0.0000 -2704.0841 -2699.6573 369451.9076 -2704.0841 -2699.6573 PRESSURE: 3726 -3244.41 -67.2396 -59.8866 -67.2396 -3293.22 -44.8392 -59.8866 -44.8392 -1502.72 GPRESSURE: 3726 -3259.13 -66.5452 -58.1941 -67.2199 -3304.16 -45.3291 -62.2519 -42.5311 -1513.24 ENERGY: 3726 2624.2525 3640.1928 5648.9906 6.7015 -92516.2217 3169.5433 0.0000 0.0000 0.0000 -77426.5410 0.0000 -77426.5410 -77426.5410 0.0000 -2680.1154 -2692.1786 369451.9076 -2680.1154 -2692.1786 LINE MINIMIZER BRACKET: DX 0.000616336 0.00123267 DU -0.470821 1.64314 DUDX -1424.91 -42.2606 2717.54 PRESSURE: 3727 -3268.66 -62.8344 -54.9918 -62.8344 -3309.85 -45.3987 -54.9918 -45.3987 -1526.4 GPRESSURE: 3727 -3265.62 -64.2584 -54.0743 -63.8715 -3305.66 -44.4853 -57.0752 -42.4158 -1525.43 ENERGY: 3727 2625.0089 3638.2183 5649.0099 6.6831 -92516.4284 3169.3352 0.0000 0.0000 0.0000 -77428.1729 0.0000 -77428.1729 -77428.1729 0.0000 -2701.6377 -2698.9052 369451.9076 -2701.6377 -2698.9052 LINE MINIMIZER BRACKET: DX 0.000616336 0.000123267 DU -0.470821 0.0112326 DUDX -1424.91 -42.2606 233.996 PRESSURE: 3728 -3270.97 -62.4401 -54.5209 -62.4401 -3311.45 -45.447 -54.5209 -45.447 -1528.65 GPRESSURE: 3728 -3266.23 -64.0635 -53.6774 -63.5779 -3305.81 -44.4011 -56.579 -42.3993 -1526.57 ENERGY: 3728 2625.1788 3638.0659 5649.0126 6.6822 -92516.4438 3169.3247 0.0000 0.0000 0.0000 -77428.1796 0.0000 -77428.1796 -77428.1796 0.0000 -2703.6906 -2699.5329 369451.9076 -2703.6906 -2699.5329 LINE MINIMIZER BRACKET: DX 0.000616336 1.95276e-05 DU -0.470821 0.00453338 DUDX -1424.91 -42.2606 1.5101 LINE MINIMIZER REDUCING GRADIENT FROM 3658.3 TO 3.6583 PRESSURE: 3729 -3256.35 -61.263 -52.3919 -61.263 -3291.6 -43.7999 -52.3919 -43.7999 -1518.74 GPRESSURE: 3729 -3263.54 -61.4801 -50.976 -61.9931 -3298.17 -43.8843 -53.9131 -41.8042 -1524.96 ENERGY: 3729 2622.9153 3638.4978 5649.0026 6.6929 -92516.2217 3169.5792 0.0000 0.0000 0.0000 -77429.5340 0.0000 -77429.5340 -77429.5340 0.0000 -2688.8989 -2695.5568 369451.9076 -2688.8989 -2695.5568 PRESSURE: 3730 -3242.06 -60.0832 -50.1848 -60.0832 -3272.17 -42.0916 -50.1848 -42.0916 -1509.14 GPRESSURE: 3730 -3260.87 -58.9077 -48.2055 -60.4162 -3290.63 -43.3043 -51.1761 -41.1417 -1523.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730 2621.4538 3639.1788 5648.9995 6.7080 -92516.0066 3169.9018 0.0000 0.0000 0.0000 -77429.7647 0.0000 -77429.7647 -77429.7647 0.0000 -2674.4537 -2691.6237 369451.9076 -2674.4537 -2691.6237 PRESSURE: 3731 -3214.66 -57.6827 -45.7191 -57.6827 -3234.37 -38.6795 -45.7191 -38.6795 -1490.84 GPRESSURE: 3731 -3255.76 -53.7586 -42.6447 -57.2578 -3275.64 -42.1388 -45.6884 -39.8256 -1520.27 ENERGY: 3731 2620.9354 3641.2887 5649.0143 6.7509 -92515.6172 3170.7494 0.0000 0.0000 0.0000 -77426.8785 0.0000 -77426.8785 -77426.8785 0.0000 -2646.6245 -2683.8937 369451.9076 -2646.6245 -2683.8937 LINE MINIMIZER BRACKET: DX 0.000517669 0.00103534 DU -0.230734 2.88615 DUDX -1490.83 674.666 5000.69 PRESSURE: 3732 -3246.35 -60.4477 -50.8468 -60.4477 -3277.98 -42.5903 -50.8468 -42.5903 -1511.99 GPRESSURE: 3732 -3261.7 -59.6902 -49.0373 -60.8988 -3292.9 -43.4641 -51.9961 -41.3248 -1523.85 ENERGY: 3732 2621.8095 3638.9476 5648.9997 6.7030 -92516.0794 3169.7975 0.0000 0.0000 0.0000 -77429.8222 0.0000 -77429.8222 -77429.8222 0.0000 -2678.7757 -2692.8133 369451.9076 -2678.7757 -2692.8133 LINE MINIMIZER BRACKET: DX 0.000361806 0.000155863 DU -0.288194 0.05746 DUDX -1490.83 22.7647 674.666 PRESSURE: 3733 -3247.35 -60.5299 -50.9997 -60.5299 -3279.34 -42.7127 -50.9997 -42.7127 -1512.66 GPRESSURE: 3733 -3261.89 -59.8695 -49.2294 -61.0085 -3293.43 -43.5074 -52.1857 -41.3738 -1523.96 ENERGY: 3733 2621.9024 3638.8971 5648.9999 6.7019 -92516.0987 3169.7742 0.0000 0.0000 0.0000 -77429.8233 0.0000 -77429.8233 -77429.8233 0.0000 -2679.7859 -2693.0921 369451.9076 -2679.7859 -2693.0921 LINE MINIMIZER BRACKET: DX 0.000325625 3.61806e-05 DU -0.28935 0.00115594 DUDX -1490.83 -128.541 22.7647 PRESSURE: 3734 -3246.95 -60.499 -50.9406 -60.499 -3278.8 -42.666 -50.9406 -42.666 -1512.4 GPRESSURE: 3734 -3261.81 -59.7996 -49.1545 -60.9669 -3293.22 -43.4924 -52.1121 -41.3562 -1523.92 ENERGY: 3734 2621.8647 3638.9172 5648.9998 6.7023 -92516.0922 3169.7835 0.0000 0.0000 0.0000 -77429.8247 0.0000 -77429.8247 -77429.8247 0.0000 -2679.3824 -2692.9817 369451.9076 -2679.3824 -2692.9817 LINE MINIMIZER BRACKET: DX 1.4489e-05 2.16916e-05 DU -0.00139371 0.00254966 DUDX -128.541 -67.979 22.7647 PRESSURE: 3735 -3246.84 -60.4891 -50.9232 -60.4891 -3278.65 -42.6532 -50.9232 -42.6532 -1512.33 GPRESSURE: 3735 -3261.79 -59.779 -49.1328 -60.9539 -3293.16 -43.4883 -52.0909 -41.3513 -1523.91 ENERGY: 3735 2621.8545 3638.9227 5648.9998 6.7024 -92516.0928 3169.7860 0.0000 0.0000 0.0000 -77429.8274 0.0000 -77429.8274 -77429.8274 0.0000 -2679.2743 -2692.9539 369451.9076 -2679.2743 -2692.9539 LINE MINIMIZER BRACKET: DX 3.97415e-06 1.77174e-05 DU -0.00269936 0.00524901 DUDX -67.979 -51.3426 22.7647 PRESSURE: 3736 -3246.79 -60.485 -50.9147 -60.485 -3278.59 -42.6474 -50.9147 -42.6474 -1512.3 GPRESSURE: 3736 -3261.78 -59.7701 -49.1224 -60.9484 -3293.14 -43.4865 -52.0805 -41.3492 -1523.9 ENERGY: 3736 2621.8499 3638.9252 5648.9998 6.7025 -92516.0913 3169.7872 0.0000 0.0000 0.0000 -77429.8268 0.0000 -77429.8268 -77429.8268 0.0000 -2679.2242 -2692.9397 369451.9076 -2679.2242 -2692.9397 LINE MINIMIZER BRACKET: DX 3.97415e-06 1.77174e-06 DU -0.00269936 0.000646131 DUDX -67.979 -51.3426 -43.9344 PRESSURE: 3737 -3246.84 -60.4891 -50.9232 -60.4891 -3278.65 -42.6532 -50.9232 -42.6532 -1512.33 GPRESSURE: 3737 -3261.79 -59.779 -49.1328 -60.9539 -3293.16 -43.4883 -52.0909 -41.3513 -1523.91 ENERGY: 3737 2621.8545 3638.9227 5648.9998 6.7024 -92516.0928 3169.7860 0.0000 0.0000 0.0000 -77429.8274 0.0000 -77429.8274 -77429.8274 0.0000 -2679.2743 -2692.9539 369451.9076 -2679.2743 -2692.9539 LINE MINIMIZER REDUCING GRADIENT FROM 2583.58 TO 2.58358 PRESSURE: 3738 -3243.27 -60.9834 -51.9605 -60.9834 -3276.88 -42.3712 -51.9605 -42.3712 -1509.27 GPRESSURE: 3738 -3258.36 -59.0947 -49.9379 -61.3707 -3292 -43.5612 -52.4276 -41.1806 -1520.23 ENERGY: 3738 2622.6543 3639.1620 5648.9778 6.7054 -92518.7688 3170.2486 0.0000 0.0000 0.0000 -77431.0207 0.0000 -77431.0207 -77431.0207 0.0000 -2676.4730 -2690.1985 369451.9076 -2676.4730 -2690.1985 PRESSURE: 3739 -3240.01 -61.5269 -52.9465 -61.5269 -3275.41 -42.0587 -52.9465 -42.0587 -1506.45 GPRESSURE: 3739 -3255.03 -58.4643 -50.6939 -61.8371 -3290.91 -43.6064 -52.7136 -40.9806 -1516.57 ENERGY: 3739 2623.9388 3639.5897 5648.9599 6.7088 -92521.4986 3170.7561 0.0000 0.0000 0.0000 -77431.5454 0.0000 -77431.5454 -77431.5454 0.0000 -2673.9562 -2687.5035 369451.9076 -2673.9562 -2687.5035 PRESSURE: 3740 -3234 -62.6184 -54.9516 -62.6184 -3273.1 -41.5021 -54.9516 -41.5021 -1501.49 GPRESSURE: 3740 -3248.19 -57.22 -52.2453 -62.7853 -3288.65 -43.7663 -53.3176 -40.6613 -1509.31 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740 2627.9639 3641.0103 5648.9359 6.7170 -92526.8843 3171.9050 0.0000 0.0000 0.0000 -77430.3523 0.0000 -77430.3523 -77430.3523 0.0000 -2669.5310 -2682.0469 369451.9076 -2669.5310 -2682.0469 LINE MINIMIZER BRACKET: DX 0.000604624 0.00120925 DU -0.52467 1.19313 DUDX -1398.2 -212.779 2159.85 PRESSURE: 3741 -3239.38 -61.6327 -53.1502 -61.6327 -3275.14 -41.9972 -53.1502 -41.9972 -1505.94 GPRESSURE: 3741 -3254.35 -58.3364 -50.8529 -61.9273 -3290.69 -43.6161 -52.7776 -40.9421 -1515.87 ENERGY: 3741 2624.2539 3639.6979 5648.9567 6.7095 -92522.0498 3170.8630 0.0000 0.0000 0.0000 -77431.5688 0.0000 -77431.5688 -77431.5688 0.0000 -2673.4857 -2686.9700 369451.9076 -2673.4857 -2686.9700 LINE MINIMIZER BRACKET: DX 0.000120925 0.00108832 DU -0.0233991 1.21653 DUDX -212.779 24.3516 2159.85 PRESSURE: 3742 -3239.44 -61.6219 -53.1324 -61.6219 -3275.17 -42.0031 -53.1324 -42.0031 -1505.99 GPRESSURE: 3742 -3254.42 -58.349 -50.8394 -61.9179 -3290.72 -43.6148 -52.7737 -40.9454 -1515.94 ENERGY: 3742 2624.2215 3639.6867 5648.9570 6.7094 -92521.9953 3170.8522 0.0000 0.0000 0.0000 -77431.5684 0.0000 -77431.5684 -77431.5684 0.0000 -2673.5331 -2687.0240 369451.9076 -2673.5331 -2687.0240 LINE MINIMIZER BRACKET: DX 1.20925e-05 0.00108832 DU -0.000417363 1.21653 DUDX 0.637532 24.3516 2159.85 PRESSURE: 3743 -3239.38 -61.6327 -53.1502 -61.6327 -3275.14 -41.9972 -53.1502 -41.9972 -1505.94 GPRESSURE: 3743 -3254.35 -58.3364 -50.8529 -61.9273 -3290.69 -43.6161 -52.7776 -40.9421 -1515.87 ENERGY: 3743 2624.2539 3639.6979 5648.9567 6.7095 -92522.0498 3170.8630 0.0000 0.0000 0.0000 -77431.5688 0.0000 -77431.5688 -77431.5688 0.0000 -2673.4857 -2686.9700 369451.9076 -2673.4857 -2686.9700 LINE MINIMIZER REDUCING GRADIENT FROM 2333.22 TO 2.33322 PRESSURE: 3744 -3242.76 -62.4587 -53.7177 -62.4587 -3279.56 -41.7253 -53.7177 -41.7253 -1509.96 GPRESSURE: 3744 -3255.46 -58.9905 -52.0203 -62.7562 -3291.25 -43.7983 -53.7892 -40.8728 -1517.12 ENERGY: 3744 2625.2444 3639.0683 5648.9122 6.7006 -92523.5954 3170.9946 0.0000 0.0000 0.0000 -77432.6753 0.0000 -77432.6753 -77432.6753 0.0000 -2677.4251 -2687.9427 369451.9076 -2677.4251 -2687.9427 PRESSURE: 3745 -3246.31 -63.2817 -54.2967 -63.2817 -3284.12 -41.437 -54.2967 -41.437 -1514.12 GPRESSURE: 3745 -3256.57 -59.6386 -53.2025 -63.5842 -3291.75 -43.9698 -54.8123 -40.7941 -1518.35 ENERGY: 3745 2626.5688 3638.5702 5648.8712 6.6944 -92525.1084 3171.1612 0.0000 0.0000 0.0000 -77433.2426 0.0000 -77433.2426 -77433.2426 0.0000 -2681.5163 -2688.8904 369451.9076 -2681.5163 -2688.8904 PRESSURE: 3746 -3254.11 -64.8741 -55.4547 -64.8741 -3293.98 -40.8852 -55.4547 -40.8852 -1522.97 GPRESSURE: 3746 -3258.91 -60.8738 -55.5814 -65.1867 -3292.96 -44.3483 -56.8739 -40.6731 -1520.83 ENERGY: 3746 2630.2190 3637.9687 5648.8004 6.6901 -92528.2294 3171.5985 0.0000 0.0000 0.0000 -77432.9527 0.0000 -77432.9527 -77432.9527 0.0000 -2690.3562 -2690.9017 369451.9076 -2690.3562 -2690.9017 LINE MINIMIZER BRACKET: DX 0.000587293 0.00117459 DU -0.567296 0.289937 DUDX -1473.8 -614.458 1103.85 PRESSURE: 3747 -3249.01 -63.8437 -54.7191 -63.8437 -3287.53 -41.2629 -54.7191 -41.2629 -1517.2 GPRESSURE: 3747 -3257.4 -60.0756 -54.0588 -64.1499 -3292.16 -44.1247 -55.5563 -40.7715 -1519.24 ENERGY: 3747 2627.7176 3638.2953 5648.8443 6.6916 -92526.2194 3171.3012 0.0000 0.0000 0.0000 -77433.3694 0.0000 -77433.3694 -77433.3694 0.0000 -2684.5819 -2689.6024 369451.9076 -2684.5819 -2689.6024 LINE MINIMIZER BRACKET: DX 0.000418979 0.000755607 DU -0.126819 0.416756 DUDX -614.458 -1.56013 1103.85 LINE MINIMIZER REDUCING GRADIENT FROM 3024.07 TO 3.02407 PRESSURE: 3748 -3253.28 -63.3788 -54.8426 -63.3788 -3291.07 -41.0135 -54.8426 -41.0135 -1521.39 GPRESSURE: 3748 -3260.5 -60.2447 -54.906 -63.8846 -3293.93 -44.1768 -56.1671 -41.0887 -1522.95 ENERGY: 3748 2626.9191 3636.7111 5648.7768 6.6887 -92525.1483 3171.5451 0.0000 0.0000 0.0000 -77434.5075 0.0000 -77434.5075 -77434.5075 0.0000 -2688.5775 -2692.4576 369451.9076 -2688.5775 -2692.4576 PRESSURE: 3749 -3257.87 -62.9006 -54.9534 -62.9006 -3294.82 -40.7813 -54.9534 -40.7813 -1525.77 GPRESSURE: 3749 -3263.7 -60.4059 -55.7438 -63.6122 -3295.69 -44.248 -56.7672 -41.4281 -1526.65 ENERGY: 3749 2626.6600 3635.2814 5648.7129 6.6887 -92524.0809 3171.8295 0.0000 0.0000 0.0000 -77434.9083 0.0000 -77434.9083 -77434.9083 0.0000 -2692.8234 -2695.3473 369451.9076 -2692.8234 -2695.3473 PRESSURE: 3750 -3267.8 -61.9944 -55.1119 -61.9944 -3303.27 -40.2659 -55.1119 -40.2659 -1535.23 GPRESSURE: 3750 -3270.18 -60.7902 -57.3608 -63.1375 -3299.47 -44.3581 -57.9086 -42.0667 -1534.14 TIMING: 3750 CPU: 521.294, 0.140107/step Wall: 521.294, 0.140107/step, 0.00972965 hours remaining, 2582.726562 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: 3750 2627.7604 3632.8858 5648.5956 6.6978 -92521.9881 3172.5196 0.0000 0.0000 0.0000 -77433.5289 0.0000 -77433.5289 -77433.5289 0.0000 -2702.0991 -2701.2650 369451.9076 -2702.0991 -2701.2650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 LINE MINIMIZER BRACKET: DX 0.000499758 0.000999517 DU -0.4008 1.37939 DUDX -1543.47 -62.71 2898.96 WRITING COORDINATES TO DCD FILE AT STEP 3750 WRITING COORDINATES TO RESTART FILE AT STEP 3750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3751 -3258.83 -62.8177 -54.9673 -62.8177 -3295.64 -40.722 -54.9673 -40.722 -1526.68 GPRESSURE: 3751 -3264.36 -60.4511 -55.9053 -63.5726 -3296.08 -44.2508 -56.879 -41.4841 -1527.4 ENERGY: 3751 2626.6729 3635.0140 5648.7005 6.6891 -92523.8810 3171.8913 0.0000 0.0000 0.0000 -77434.9132 0.0000 -77434.9132 -77434.9132 0.0000 -2693.7164 -2695.9438 369451.9076 -2693.7164 -2695.9438 LINE MINIMIZER BRACKET: DX 9.99517e-05 0.000899565 DU -0.00486952 1.38426 DUDX -62.71 233.446 2898.96 PRESSURE: 3752 -3258.45 -62.8455 -54.9654 -62.8455 -3295.32 -40.7479 -54.9654 -40.7479 -1526.3 GPRESSURE: 3752 -3264.1 -60.4259 -55.8424 -63.5825 -3295.93 -44.2505 -56.8364 -41.462 -1527.09 ENERGY: 3752 2626.6650 3635.1239 5648.7056 6.6889 -92523.9730 3171.8655 0.0000 0.0000 0.0000 -77434.9241 0.0000 -77434.9241 -77434.9241 0.0000 -2693.3556 -2695.7070 369451.9076 -2693.3556 -2695.7070 LINE MINIMIZER BRACKET: DX 5.86047e-05 4.1347e-05 DU -0.0157871 0.0109176 DUDX -62.71 110.946 233.446 PRESSURE: 3753 -3258.36 -62.8558 -54.9629 -62.8558 -3295.24 -40.7526 -54.9629 -40.7526 -1526.22 GPRESSURE: 3753 -3264.04 -60.4254 -55.8269 -63.589 -3295.89 -44.2501 -56.8257 -41.4573 -1527.02 ENERGY: 3753 2626.6638 3635.1467 5648.7067 6.6889 -92523.9849 3171.8602 0.0000 0.0000 0.0000 -77434.9185 0.0000 -77434.9185 -77434.9185 0.0000 -2693.2737 -2695.6503 369451.9076 -2693.2737 -2695.6503 LINE MINIMIZER BRACKET: DX 8.54784e-06 4.1347e-05 DU -0.00558521 0.0109176 DUDX 85.6243 110.946 233.446 PRESSURE: 3754 -3258.45 -62.8455 -54.9654 -62.8455 -3295.32 -40.7479 -54.9654 -40.7479 -1526.3 GPRESSURE: 3754 -3264.1 -60.4259 -55.8424 -63.5825 -3295.93 -44.2505 -56.8364 -41.462 -1527.09 ENERGY: 3754 2626.6650 3635.1239 5648.7056 6.6889 -92523.9730 3171.8655 0.0000 0.0000 0.0000 -77434.9241 0.0000 -77434.9241 -77434.9241 0.0000 -2693.3556 -2695.7070 369451.9076 -2693.3556 -2695.7070 LINE MINIMIZER REDUCING GRADIENT FROM 3205.73 TO 3.20573 PRESSURE: 3755 -3265.47 -62.4751 -54.424 -62.4751 -3300.15 -39.015 -54.424 -39.015 -1529.81 GPRESSURE: 3755 -3267.65 -61.0392 -55.6266 -63.5641 -3297.75 -42.3882 -56.6808 -40.0066 -1529.26 ENERGY: 3755 2625.8625 3633.8551 5648.6621 6.6900 -92523.2685 3172.0656 0.0000 0.0000 0.0000 -77436.1332 0.0000 -77436.1332 -77436.1332 0.0000 -2698.4774 -2698.2218 369451.9076 -2698.4774 -2698.2218 PRESSURE: 3756 -3272.76 -62.0913 -53.8865 -62.0913 -3305.16 -37.2219 -53.8865 -37.2219 -1533.46 GPRESSURE: 3756 -3271.22 -61.6418 -55.4188 -63.5337 -3299.5 -40.4701 -56.532 -38.4938 -1531.36 ENERGY: 3756 2625.5571 3632.7436 5648.6221 6.6924 -92522.4973 3172.3046 0.0000 0.0000 0.0000 -77436.5775 0.0000 -77436.5775 -77436.5775 0.0000 -2703.7901 -2700.6957 369451.9076 -2703.7901 -2700.6957 PRESSURE: 3757 -3288.27 -61.3457 -52.7737 -61.3457 -3316.02 -33.6217 -52.7737 -33.6217 -1541.53 GPRESSURE: 3757 -3278.57 -62.8679 -54.9734 -63.5102 -3303.13 -36.6279 -56.207 -35.4667 -1535.69 ENERGY: 3757 2626.4381 3630.9925 5648.5525 6.7008 -92521.0254 3172.9001 0.0000 0.0000 0.0000 -77435.4413 0.0000 -77435.4413 -77435.4413 0.0000 -2715.2709 -2705.7953 369451.9076 -2715.2709 -2705.7953 LINE MINIMIZER BRACKET: DX 0.000472478 0.000944955 DU -0.444349 1.13625 DUDX -1727.37 -248.423 2711.89 PRESSURE: 3758 -3274.26 -62.0216 -53.7761 -62.0216 -3306.21 -36.8602 -53.7761 -36.8602 -1534.22 GPRESSURE: 3758 -3271.96 -61.7696 -55.375 -63.5361 -3299.88 -40.0836 -56.5007 -38.1883 -1531.79 ENERGY: 3758 2625.5556 3632.5402 5648.6145 6.6930 -92522.3572 3172.3571 0.0000 0.0000 0.0000 -77436.5967 0.0000 -77436.5967 -77436.5967 0.0000 -2704.8986 -2701.2083 369451.9076 -2704.8986 -2701.2083 LINE MINIMIZER BRACKET: DX 9.44955e-05 0.00085046 DU -0.0191984 1.15545 DUDX -248.423 47.4187 2711.89 PRESSURE: 3759 -3274.12 -62.0292 -53.7884 -62.0292 -3306.11 -36.8982 -53.7884 -36.8982 -1534.14 GPRESSURE: 3759 -3271.89 -61.7578 -55.3807 -63.5363 -3299.84 -40.1243 -56.5053 -38.2207 -1531.75 ENERGY: 3759 2625.5549 3632.5603 5648.6153 6.6929 -92522.3727 3172.3518 0.0000 0.0000 0.0000 -77436.5975 0.0000 -77436.5975 -77436.5975 0.0000 -2704.7888 -2701.1585 369451.9076 -2704.7888 -2701.1585 LINE MINIMIZER BRACKET: DX 8.5046e-05 9.44955e-06 DU -0.020002 0.000803534 DUDX -248.423 17.8319 47.4187 PRESSURE: 3760 -3273.98 -62.035 -53.7953 -62.035 -3306.01 -36.936 -53.7953 -36.936 -1534.08 GPRESSURE: 3760 -3271.82 -61.7461 -55.3813 -63.5357 -3299.8 -40.164 -56.5053 -38.2537 -1531.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760 2625.5544 3632.5784 5648.6160 6.6929 -92522.3831 3172.3470 0.0000 0.0000 0.0000 -77436.5945 0.0000 -77436.5945 -77436.5945 0.0000 -2704.6865 -2701.1101 369451.9076 -2704.6865 -2701.1101 LINE MINIMIZER BRACKET: DX 8.5046e-06 9.44955e-06 DU -0.00300099 0.000803534 DUDX -8.79084 17.8319 47.4187 PRESSURE: 3761 -3274.1 -62.0299 -53.7894 -62.0299 -3306.1 -36.9014 -53.7894 -36.9014 -1534.14 GPRESSURE: 3761 -3271.88 -61.7567 -55.3811 -63.5363 -3299.84 -40.1277 -56.5055 -38.2234 -1531.74 ENERGY: 3761 2625.5548 3632.5621 5648.6154 6.6929 -92522.3740 3172.3513 0.0000 0.0000 0.0000 -77436.5975 0.0000 -77436.5975 -77436.5975 0.0000 -2704.7789 -2701.1539 369451.9076 -2704.7789 -2701.1539 LINE MINIMIZER BRACKET: DX 8.5046e-07 9.44955e-06 DU -7.55579e-06 0.000803534 DUDX 15.1689 17.8319 47.4187 PRESSURE: 3762 -3274.12 -62.0292 -53.7884 -62.0292 -3306.11 -36.8982 -53.7884 -36.8982 -1534.14 GPRESSURE: 3762 -3271.89 -61.7578 -55.3807 -63.5363 -3299.84 -40.1243 -56.5053 -38.2207 -1531.75 ENERGY: 3762 2625.5549 3632.5603 5648.6153 6.6929 -92522.3727 3172.3518 0.0000 0.0000 0.0000 -77436.5975 0.0000 -77436.5975 -77436.5975 0.0000 -2704.7888 -2701.1585 369451.9076 -2704.7888 -2701.1585 LINE MINIMIZER REDUCING GRADIENT FROM 2888.08 TO 2.88808 PRESSURE: 3763 -3281.76 -61.4812 -54.4337 -61.4812 -3312.64 -37.9982 -54.4337 -37.9982 -1540.32 GPRESSURE: 3763 -3272.25 -61.4957 -55.6421 -62.2084 -3299.89 -40.5609 -57.0901 -39.0049 -1533.66 ENERGY: 3763 2626.5810 3632.7546 5648.5806 6.6892 -92524.6028 3172.2588 0.0000 0.0000 0.0000 -77437.7386 0.0000 -77437.7386 -77437.7386 0.0000 -2711.5758 -2701.9342 369451.9076 -2711.5758 -2701.9342 PRESSURE: 3764 -3289.64 -60.9287 -55.0935 -60.9287 -3319.36 -39.0636 -55.0935 -39.0636 -1546.72 GPRESSURE: 3764 -3272.63 -61.2327 -55.9158 -60.882 -3299.92 -40.9681 -57.6922 -39.7662 -1535.6 ENERGY: 3764 2628.0314 3633.0891 5648.5492 6.6864 -92526.8186 3172.1953 0.0000 0.0000 0.0000 -77438.2671 0.0000 -77438.2671 -77438.2671 0.0000 -2718.5719 -2702.7203 369451.9076 -2718.5719 -2702.7203 PRESSURE: 3765 -3305.92 -59.8485 -56.4078 -59.8485 -3333.5 -41.2136 -56.4078 -41.2136 -1560.07 GPRESSURE: 3765 -3273.33 -60.7351 -56.467 -58.267 -3300.06 -41.8336 -58.8934 -41.3302 -1539.5 ENERGY: 3765 2632.2065 3634.1788 5648.4963 6.6836 -92531.1804 3172.1577 0.0000 0.0000 0.0000 -77437.4576 0.0000 -77437.4576 -77437.4576 0.0000 -2733.1627 -2704.2961 369451.9076 -2733.1627 -2704.2961 LINE MINIMIZER BRACKET: DX 0.000493617 0.000987234 DU -0.528514 0.809566 DUDX -1675.64 -462.393 1967.52 PRESSURE: 3766 -3292.49 -60.723 -55.3137 -60.723 -3321.84 -39.4482 -55.3137 -39.4482 -1549.07 GPRESSURE: 3766 -3272.74 -61.1301 -55.9975 -60.3974 -3299.94 -41.1176 -57.8902 -40.0434 -1536.31 ENERGY: 3766 2628.6585 3633.2441 5648.5387 6.6856 -92527.6017 3172.1798 0.0000 0.0000 0.0000 -77438.2951 0.0000 -77438.2951 -77438.2951 0.0000 -2721.1328 -2702.9936 369451.9076 -2721.1328 -2702.9936 LINE MINIMIZER BRACKET: DX 0.000177979 0.000809255 DU -0.0279331 0.837499 DUDX -462.393 -24.7155 1967.52 PRESSURE: 3767 -3293.81 -60.619 -55.418 -60.619 -3323.01 -39.6315 -55.418 -39.6315 -1550.14 GPRESSURE: 3767 -3272.8 -61.0739 -56.039 -60.1669 -3299.97 -41.1948 -57.9855 -40.1778 -1536.62 ENERGY: 3767 2628.9619 3633.3206 5648.5340 6.6853 -92527.9701 3172.1739 0.0000 0.0000 0.0000 -77438.2943 0.0000 -77438.2943 -77438.2943 0.0000 -2722.3197 -2703.1315 369451.9076 -2722.3197 -2703.1315 LINE MINIMIZER BRACKET: DX 0.000177979 8.09255e-05 DU -0.0279331 0.000783939 DUDX -462.393 -24.7155 174.378 PRESSURE: 3768 -3292.98 -60.688 -55.3498 -60.688 -3322.26 -39.5146 -55.3498 -39.5146 -1549.46 GPRESSURE: 3768 -3272.77 -61.1122 -56.0113 -60.3168 -3299.95 -41.1455 -57.9236 -40.0924 -1536.43 ENERGY: 3768 2628.7662 3633.2712 5648.5370 6.6855 -92527.7397 3172.1776 0.0000 0.0000 0.0000 -77438.3023 0.0000 -77438.3023 -77438.3023 0.0000 -2721.5643 -2703.0489 369451.9076 -2721.5643 -2703.0489 LINE MINIMIZER BRACKET: DX 2.90692e-05 5.18563e-05 DU -0.00723169 0.00801563 DUDX -24.7155 46.7896 174.378 PRESSURE: 3769 -3292.93 -60.6916 -55.3458 -60.6916 -3322.22 -39.5083 -55.3458 -39.5083 -1549.42 GPRESSURE: 3769 -3272.77 -61.1141 -56.0096 -60.3251 -3299.95 -41.143 -57.92 -40.0878 -1536.41 ENERGY: 3769 2628.7553 3633.2684 5648.5372 6.6855 -92527.7261 3172.1778 0.0000 0.0000 0.0000 -77438.3019 0.0000 -77438.3019 -77438.3019 0.0000 -2721.5214 -2703.0437 369451.9076 -2721.5214 -2703.0437 LINE MINIMIZER BRACKET: DX 2.90692e-06 5.18563e-05 DU -0.000426594 0.00801563 DUDX 39.63 46.7896 174.378 PRESSURE: 3770 -3292.98 -60.688 -55.3498 -60.688 -3322.26 -39.5146 -55.3498 -39.5146 -1549.46 GPRESSURE: 3770 -3272.77 -61.1122 -56.0113 -60.3168 -3299.95 -41.1455 -57.9236 -40.0924 -1536.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770 2628.7662 3633.2712 5648.5370 6.6855 -92527.7397 3172.1776 0.0000 0.0000 0.0000 -77438.3023 0.0000 -77438.3023 -77438.3023 0.0000 -2721.5643 -2703.0489 369451.9076 -2721.5643 -2703.0489 LINE MINIMIZER REDUCING GRADIENT FROM 2856.98 TO 2.85698 PRESSURE: 3771 -3296.02 -61.1756 -55.9969 -61.1756 -3325.18 -39.7666 -55.9969 -39.7666 -1550.15 GPRESSURE: 3771 -3274.38 -61.9511 -55.8391 -59.8992 -3301.23 -40.6183 -57.6539 -39.8067 -1536.33 ENERGY: 3771 2629.4309 3634.0189 5648.5128 6.6832 -92530.5718 3172.5908 0.0000 0.0000 0.0000 -77439.3352 0.0000 -77439.3352 -77439.3352 0.0000 -2723.7811 -2703.9812 369451.9076 -2723.7811 -2703.9812 PRESSURE: 3772 -3299.35 -61.6764 -56.6262 -61.6764 -3328.35 -40.0201 -56.6262 -40.0201 -1551.11 GPRESSURE: 3772 -3276.08 -62.8089 -55.649 -59.5019 -3302.57 -40.1011 -57.3712 -39.5277 -1536.35 ENERGY: 3772 2630.4839 3634.9066 5648.4925 6.6831 -92533.4580 3173.0281 0.0000 0.0000 0.0000 -77439.8638 0.0000 -77439.8638 -77439.8638 0.0000 -2726.2690 -2705.0001 369451.9076 -2726.2690 -2705.0001 PRESSURE: 3773 -3306.71 -62.6908 -57.8807 -62.6908 -3335.47 -40.4898 -57.8807 -40.4898 -1553.57 GPRESSURE: 3773 -3279.62 -64.5467 -55.2754 -58.7336 -3305.46 -39.0453 -56.8079 -38.9577 -1536.39 ENERGY: 3773 2633.7549 3637.1019 5648.4633 6.6897 -92539.2573 3173.9753 0.0000 0.0000 0.0000 -77439.2722 0.0000 -77439.2722 -77439.2722 0.0000 -2731.9160 -2707.1584 369451.9076 -2731.9160 -2707.1584 LINE MINIMIZER BRACKET: DX 0.000476975 0.000953949 DU -0.528651 0.591643 DUDX -1685.08 -512.772 1833.19 PRESSURE: 3774 -3300.93 -61.8993 -56.9358 -61.8993 -3329.91 -40.119 -56.9358 -40.119 -1551.57 GPRESSURE: 3774 -3276.86 -63.1935 -55.5911 -59.3183 -3303.25 -39.8515 -57.2693 -39.3881 -1536.32 ENERGY: 3774 2631.0881 3635.3544 5648.4845 6.6838 -92534.7675 3173.2339 0.0000 0.0000 0.0000 -77439.9227 0.0000 -77439.9227 -77439.9227 0.0000 -2727.4689 -2705.4749 369451.9076 -2727.4689 -2705.4749 LINE MINIMIZER BRACKET: DX 0.000215873 0.000738076 DU -0.0588942 0.650537 DUDX -512.772 18.0017 1833.19 PRESSURE: 3775 -3300.78 -61.8754 -56.9099 -61.8754 -3329.76 -40.1047 -56.9099 -40.1047 -1551.53 GPRESSURE: 3775 -3276.79 -63.1534 -55.6021 -59.3355 -3303.19 -39.8717 -57.2849 -39.3978 -1536.33 ENERGY: 3775 2631.0241 3635.3084 5648.4853 6.6837 -92534.6471 3173.2131 0.0000 0.0000 0.0000 -77439.9325 0.0000 -77439.9325 -77439.9325 0.0000 -2727.3579 -2705.4381 369451.9076 -2727.3579 -2705.4381 LINE MINIMIZER BRACKET: DX 0.000194286 2.15873e-05 DU -0.0686615 0.00976729 DUDX -512.772 -35.0809 18.0017 PRESSURE: 3776 -3300.8 -61.8775 -56.9128 -61.8775 -3329.78 -40.1059 -56.9128 -40.1059 -1551.54 GPRESSURE: 3776 -3276.8 -63.1571 -55.6013 -59.3336 -3303.19 -39.8694 -57.2837 -39.3966 -1536.33 ENERGY: 3776 2631.0305 3635.3129 5648.4852 6.6837 -92534.6599 3173.2152 0.0000 0.0000 0.0000 -77439.9324 0.0000 -77439.9324 -77439.9324 0.0000 -2727.3698 -2705.4427 369451.9076 -2727.3698 -2705.4427 LINE MINIMIZER BRACKET: DX 0.000194286 2.15873e-06 DU -0.0686615 9.85965e-05 DUDX -512.772 -35.0809 -29.7739 PRESSURE: 3777 -3300.78 -61.8754 -56.9099 -61.8754 -3329.76 -40.1047 -56.9099 -40.1047 -1551.53 GPRESSURE: 3777 -3276.79 -63.1534 -55.6021 -59.3355 -3303.19 -39.8717 -57.2849 -39.3978 -1536.33 ENERGY: 3777 2631.0241 3635.3084 5648.4853 6.6837 -92534.6471 3173.2131 0.0000 0.0000 0.0000 -77439.9325 0.0000 -77439.9325 -77439.9325 0.0000 -2727.3579 -2705.4381 369451.9076 -2727.3579 -2705.4381 LINE MINIMIZER REDUCING GRADIENT FROM 3250.8 TO 3.2508 PRESSURE: 3778 -3292.28 -60.0813 -56.0551 -60.0813 -3319.28 -39.6552 -56.0551 -39.6552 -1544.6 GPRESSURE: 3778 -3275.47 -62.3873 -54.5826 -58.0422 -3300.38 -39.039 -55.8276 -38.629 -1534.58 ENERGY: 3778 2629.2123 3636.0343 5648.4854 6.6891 -92535.0267 3173.5206 0.0000 0.0000 0.0000 -77441.0851 0.0000 -77441.0851 -77441.0851 0.0000 -2718.7226 -2703.4792 369451.9076 -2718.7226 -2703.4792 PRESSURE: 3779 -3284.03 -58.2787 -55.2392 -58.2787 -3308.96 -39.184 -55.2392 -39.184 -1537.92 GPRESSURE: 3779 -3274.19 -61.6219 -53.5958 -56.746 -3297.54 -38.1919 -54.4163 -37.8475 -1532.89 ENERGY: 3779 2627.8224 3636.9058 5648.4889 6.6968 -92535.3939 3173.8525 0.0000 0.0000 0.0000 -77441.6274 0.0000 -77441.6274 -77441.6274 0.0000 -2710.3037 -2701.5409 369451.9076 -2710.3037 -2701.5409 PRESSURE: 3780 -3268.22 -54.6217 -53.5836 -54.6217 -3289.16 -38.1328 -53.5836 -38.1328 -1525.03 GPRESSURE: 3780 -3271.72 -60.0492 -51.6078 -54.127 -3292.07 -36.4068 -51.5623 -36.1926 -1529.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780 2626.3082 3639.0855 5648.5059 6.7195 -92536.1104 3174.5903 0.0000 0.0000 0.0000 -77440.9011 0.0000 -77440.9011 -77440.9011 0.0000 -2694.1354 -2697.7432 369451.9076 -2694.1354 -2697.7432 LINE MINIMIZER BRACKET: DX 0.000442511 0.000885021 DU -0.54236 0.726334 DUDX -1900.73 -550.631 2149.91 PRESSURE: 3781 -3280.8 -57.5591 -54.9153 -57.5591 -3304.91 -38.9714 -54.9153 -38.9714 -1535.25 GPRESSURE: 3781 -3273.71 -61.3196 -53.2056 -56.2316 -3296.42 -37.8308 -53.8509 -37.5112 -1532.18 ENERGY: 3781 2627.3831 3637.2967 5648.4912 6.7006 -92535.5388 3173.9927 0.0000 0.0000 0.0000 -77441.6745 0.0000 -77441.6745 -77441.6745 0.0000 -2706.9852 -2700.7693 369451.9076 -2706.9852 -2700.7693 LINE MINIMIZER BRACKET: DX 0.000177682 0.000707339 DU -0.0470646 0.773398 DUDX -550.631 -8.48884 2149.91 PRESSURE: 3782 -3279.52 -57.2659 -54.7876 -57.2659 -3303.29 -38.8975 -54.7876 -38.8975 -1534.22 GPRESSURE: 3782 -3273.51 -61.1938 -53.0505 -56.0201 -3295.97 -37.6984 -53.627 -37.389 -1531.91 ENERGY: 3782 2627.2271 3637.4589 5648.4923 6.7022 -92535.5960 3174.0496 0.0000 0.0000 0.0000 -77441.6659 0.0000 -77441.6659 -77441.6659 0.0000 -2705.6739 -2700.4637 369451.9076 -2705.6739 -2700.4637 LINE MINIMIZER BRACKET: DX 0.000177682 7.07339e-05 DU -0.0470646 0.0085527 DUDX -550.631 -8.48884 207.294 PRESSURE: 3783 -3280.68 -57.5305 -54.9035 -57.5305 -3304.75 -38.9623 -54.9035 -38.9623 -1535.15 GPRESSURE: 3783 -3273.69 -61.3078 -53.1907 -56.2112 -3296.38 -37.8158 -53.8292 -37.4971 -1532.15 ENERGY: 3783 2627.3670 3637.3128 5648.4913 6.7008 -92535.5469 3173.9983 0.0000 0.0000 0.0000 -77441.6767 0.0000 -77441.6767 -77441.6767 0.0000 -2706.8563 -2700.7410 369451.9076 -2706.8563 -2700.7410 LINE MINIMIZER BRACKET: DX 7.07339e-06 6.36605e-05 DU -0.00221734 0.01077 DUDX -8.48884 13.1129 207.294 PRESSURE: 3784 -3280.69 -57.5334 -54.905 -57.5334 -3304.76 -38.9631 -54.905 -38.9631 -1535.16 GPRESSURE: 3784 -3273.7 -61.3091 -53.1925 -56.2133 -3296.38 -37.8172 -53.8317 -37.4984 -1532.15 ENERGY: 3784 2627.3686 3637.3112 5648.4913 6.7008 -92535.5462 3173.9978 0.0000 0.0000 0.0000 -77441.6766 0.0000 -77441.6766 -77441.6766 0.0000 -2706.8693 -2700.7439 369451.9076 -2706.8693 -2700.7439 LINE MINIMIZER BRACKET: DX 7.07339e-07 6.36605e-05 DU -0.000129707 0.01077 DUDX 10.9548 13.1129 207.294 PRESSURE: 3785 -3280.68 -57.5305 -54.9035 -57.5305 -3304.75 -38.9623 -54.9035 -38.9623 -1535.15 GPRESSURE: 3785 -3273.69 -61.3078 -53.1907 -56.2112 -3296.38 -37.8158 -53.8292 -37.4971 -1532.15 ENERGY: 3785 2627.3670 3637.3128 5648.4913 6.7008 -92535.5469 3173.9983 0.0000 0.0000 0.0000 -77441.6767 0.0000 -77441.6767 -77441.6767 0.0000 -2706.8563 -2700.7410 369451.9076 -2706.8563 -2700.7410 LINE MINIMIZER REDUCING GRADIENT FROM 3040.19 TO 3.04019 PRESSURE: 3786 -3268.74 -59.0605 -55.1229 -59.0605 -3291.97 -40.8969 -55.1229 -40.8969 -1525.37 GPRESSURE: 3786 -3270.16 -63.4528 -54.1645 -58.537 -3293.67 -40.0126 -54.6008 -39.3681 -1528.74 ENERGY: 3786 2625.1348 3638.1355 5648.4775 6.7074 -92535.4279 3174.2268 0.0000 0.0000 0.0000 -77442.7458 0.0000 -77442.7458 -77442.7458 0.0000 -2695.3597 -2697.5247 369451.9076 -2695.3597 -2697.5247 PRESSURE: 3787 -3257.03 -60.6043 -55.3563 -60.6043 -3279.44 -42.8212 -55.3563 -42.8212 -1515.8 GPRESSURE: 3787 -3266.66 -65.6173 -55.1495 -60.8911 -3291.02 -42.2089 -55.3867 -41.2387 -1525.37 ENERGY: 3787 2623.3131 3639.1049 5648.4664 6.7147 -92535.3165 3174.4771 0.0000 0.0000 0.0000 -77443.2403 0.0000 -77443.2403 -77443.2403 0.0000 -2684.0920 -2694.3506 369451.9076 -2684.0920 -2694.3506 PRESSURE: 3788 -3234.34 -63.6261 -55.8364 -63.6261 -3255.03 -46.6014 -55.8364 -46.6014 -1497.21 GPRESSURE: 3788 -3259.8 -69.9012 -57.134 -65.5613 -3285.81 -46.5502 -56.9726 -44.9287 -1518.64 ENERGY: 3788 2620.9012 3641.4837 5648.4527 6.7310 -92535.0700 3175.0436 0.0000 0.0000 0.0000 -77442.4579 0.0000 -77442.4579 -77442.4579 0.0000 -2662.1947 -2688.0840 369451.9076 -2662.1947 -2688.0840 LINE MINIMIZER BRACKET: DX 0.000445375 0.000890749 DU -0.494427 0.78232 DUDX -1730.34 -420.198 2200.94 PRESSURE: 3789 -3253.36 -61.0866 -55.4425 -61.0866 -3275.44 -43.4323 -55.4425 -43.4323 -1512.73 GPRESSURE: 3789 -3265.6 -66.3019 -55.4801 -61.637 -3290.18 -42.9086 -55.6527 -41.8337 -1524.26 ENERGY: 3789 2622.8115 3639.4500 5648.4634 6.7171 -92535.2946 3174.5628 0.0000 0.0000 0.0000 -77443.2896 0.0000 -77443.2896 -77443.2896 0.0000 -2680.5078 -2693.3458 369451.9076 -2680.5078 -2693.3458 LINE MINIMIZER BRACKET: DX 0.000144128 0.000746622 DU -0.0493833 0.831704 DUDX -420.198 3.80726 2200.94 PRESSURE: 3790 -3253.73 -61.0447 -55.4315 -61.0447 -3275.84 -43.3814 -55.4315 -43.3814 -1513.04 GPRESSURE: 3790 -3265.71 -66.2403 -55.4448 -61.5682 -3290.26 -42.8489 -55.6237 -41.7847 -1524.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790 2622.8598 3639.4148 5648.4637 6.7169 -92535.3004 3174.5541 0.0000 0.0000 0.0000 -77443.2911 0.0000 -77443.2911 -77443.2911 0.0000 -2680.8690 -2693.4496 369451.9076 -2680.8690 -2693.4496 LINE MINIMIZER BRACKET: DX 0.000129715 1.44128e-05 DU -0.0508239 0.00144065 DUDX -420.198 -38.5725 3.80726 PRESSURE: 3791 -3253.68 -61.0515 -55.4326 -61.0515 -3275.79 -43.3901 -55.4326 -43.3901 -1512.99 GPRESSURE: 3791 -3265.69 -66.2499 -55.4494 -61.5787 -3290.25 -42.8589 -55.6274 -41.7932 -1524.36 ENERGY: 3791 2622.8530 3639.4197 5648.4637 6.7169 -92535.2998 3174.5553 0.0000 0.0000 0.0000 -77443.2911 0.0000 -77443.2911 -77443.2911 0.0000 -2680.8189 -2693.4353 369451.9076 -2680.8189 -2693.4353 LINE MINIMIZER BRACKET: DX 2.00656e-06 1.24062e-05 DU -1.85757e-05 0.00145923 DUDX -38.5725 -32.6691 3.80726 PRESSURE: 3792 -3253.64 -61.056 -55.4345 -61.056 -3275.75 -43.3952 -55.4345 -43.3952 -1512.97 GPRESSURE: 3792 -3265.68 -66.2561 -55.4536 -61.5857 -3290.25 -42.8648 -55.6309 -41.7979 -1524.35 ENERGY: 3792 2622.8485 3639.4230 5648.4637 6.7170 -92535.3010 3174.5561 0.0000 0.0000 0.0000 -77443.2927 0.0000 -77443.2927 -77443.2927 0.0000 -2680.7868 -2693.4273 369451.9076 -2680.7868 -2693.4273 LINE MINIMIZER BRACKET: DX 1.34839e-06 1.10578e-05 DU -0.00159648 0.0030557 DUDX -32.6691 -28.7032 3.80726 PRESSURE: 3793 -3253.61 -61.0564 -55.4343 -61.0564 -3275.72 -43.3988 -55.4343 -43.3988 -1512.94 GPRESSURE: 3793 -3265.67 -66.2581 -55.4553 -61.588 -3290.24 -42.8691 -55.6319 -41.8014 -1524.34 ENERGY: 3793 2622.8448 3639.4257 5648.4636 6.7170 -92535.2978 3174.5568 0.0000 0.0000 0.0000 -77443.2899 0.0000 -77443.2899 -77443.2899 0.0000 -2680.7563 -2693.4165 369451.9076 -2680.7563 -2693.4165 LINE MINIMIZER BRACKET: DX 1.34839e-06 1.10578e-06 DU -0.00159648 0.00281201 DUDX -32.6691 -28.7032 -25.4559 PRESSURE: 3794 -3253.64 -61.056 -55.4345 -61.056 -3275.75 -43.3952 -55.4345 -43.3952 -1512.97 GPRESSURE: 3794 -3265.68 -66.2561 -55.4536 -61.5857 -3290.25 -42.8648 -55.6309 -41.7979 -1524.35 ENERGY: 3794 2622.8485 3639.4230 5648.4637 6.7170 -92535.3010 3174.5561 0.0000 0.0000 0.0000 -77443.2927 0.0000 -77443.2927 -77443.2927 0.0000 -2680.7868 -2693.4273 369451.9076 -2680.7868 -2693.4273 LINE MINIMIZER REDUCING GRADIENT FROM 2415.87 TO 2.41587 PRESSURE: 3795 -3251.57 -61.3932 -54.9528 -61.3932 -3274.08 -42.3536 -54.9528 -42.3536 -1511.92 GPRESSURE: 3795 -3264.2 -66.1674 -55.5647 -61.7587 -3289.77 -41.9677 -55.6112 -40.8649 -1524.03 ENERGY: 3795 2623.4078 3639.7253 5648.4334 6.7137 -92537.5716 3174.9981 0.0000 0.0000 0.0000 -77444.2933 0.0000 -77444.2933 -77444.2933 0.0000 -2679.1929 -2692.6666 369451.9076 -2679.1929 -2692.6666 PRESSURE: 3796 -3249.65 -61.7604 -54.4894 -61.7604 -3272.53 -41.2886 -54.4894 -41.2886 -1511.02 GPRESSURE: 3796 -3262.71 -66.1134 -55.6936 -61.9627 -3289.26 -41.0545 -55.6128 -39.914 -1523.71 ENERGY: 3796 2624.2043 3640.1196 5648.4055 6.7115 -92539.8185 3175.4550 0.0000 0.0000 0.0000 -77444.9225 0.0000 -77444.9225 -77444.9225 0.0000 -2677.7334 -2691.8947 369451.9076 -2677.7334 -2691.8947 PRESSURE: 3797 -3246.34 -62.5203 -53.5097 -62.5203 -3269.96 -39.2491 -53.5097 -39.2491 -1509.75 GPRESSURE: 3797 -3259.79 -66.0347 -55.8971 -62.4111 -3288.35 -39.3272 -55.5652 -38.1157 -1523.19 ENERGY: 3797 2626.5098 3641.1842 5648.3568 6.7103 -92544.3680 3176.4138 0.0000 0.0000 0.0000 -77445.1930 0.0000 -77445.1930 -77445.1930 0.0000 -2675.3503 -2690.4441 369451.9076 -2675.3503 -2690.4441 PRESSURE: 3798 -3241.62 -63.8813 -51.6421 -63.8813 -3266.78 -35.0521 -51.6421 -35.0521 -1508.88 GPRESSURE: 3798 -3254 -65.738 -56.3888 -63.2009 -3286.73 -35.7967 -55.5438 -34.4615 -1522.17 ENERGY: 3798 2633.9782 3644.4167 5648.2878 6.7207 -92553.4046 3178.5134 0.0000 0.0000 0.0000 -77441.4878 0.0000 -77441.4878 -77441.4878 0.0000 -2672.4293 -2687.6330 369451.9076 -2672.4293 -2687.6330 LINE MINIMIZER BRACKET: DX 0.000974394 0.00194879 DU -0.270481 3.70518 DUDX -987.784 442.788 3313.48 PRESSURE: 3799 -3247.27 -62.2829 -53.7995 -62.2829 -3270.71 -39.8706 -53.7995 -39.8706 -1510.08 GPRESSURE: 3799 -3260.67 -66.0539 -55.8248 -62.2678 -3288.65 -39.8499 -55.5695 -38.6623 -1523.35 ENERGY: 3799 2625.7000 3640.8179 5648.3708 6.7103 -92542.9749 3176.1127 0.0000 0.0000 0.0000 -77445.2632 0.0000 -77445.2632 -77445.2632 0.0000 -2676.0202 -2690.8909 369451.9076 -2676.0202 -2690.8909 LINE MINIMIZER BRACKET: DX 0.000674933 0.000299461 DU -0.340689 0.0702076 DUDX -987.784 2.8399 442.788 PRESSURE: 3800 -3247.5 -62.2366 -53.871 -62.2366 -3270.87 -40.0167 -53.871 -40.0167 -1510.16 GPRESSURE: 3800 -3260.88 -66.0662 -55.8147 -62.242 -3288.7 -39.9745 -55.577 -38.7911 -1523.39 TIMING: 3800 CPU: 528.394, 0.141986/step Wall: 528.394, 0.141986/step, 0.0078881 hours remaining, 2583.722656 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: 3800 2625.5299 3640.7401 5648.3741 6.7103 -92542.6600 3176.0457 0.0000 0.0000 0.0000 -77445.2600 0.0000 -77445.2600 -77445.2600 0.0000 -2676.1785 -2690.9906 369451.9076 -2676.1785 -2690.9906 LINE MINIMIZER BRACKET: DX 6.74933e-05 0.000299461 DU -0.0032576 0.0702076 DUDX -96.2502 2.8399 442.788 PRESSURE: 3801 -3247.29 -62.2777 -53.8069 -62.2777 -3270.72 -39.885 -53.8069 -39.885 -1510.09 GPRESSURE: 3801 -3260.68 -66.0547 -55.8241 -62.2644 -3288.66 -39.8622 -55.5706 -38.6748 -1523.35 ENERGY: 3801 2625.6828 3640.8100 5648.3711 6.7103 -92542.9408 3176.1060 0.0000 0.0000 0.0000 -77445.2606 0.0000 -77445.2606 -77445.2606 0.0000 -2676.0331 -2690.8982 369451.9076 -2676.0331 -2690.8982 LINE MINIMIZER BRACKET: DX 6.74933e-06 0.000299461 DU -0.00265476 0.0702076 DUDX -7.07412 2.8399 442.788 PRESSURE: 3802 -3247.27 -62.2833 -53.8004 -62.2833 -3270.71 -39.8716 -53.8004 -39.8716 -1510.08 GPRESSURE: 3802 -3260.67 -66.055 -55.8249 -62.2683 -3288.65 -39.8508 -55.5698 -38.6632 -1523.35 ENERGY: 3802 2625.6983 3640.8171 5648.3708 6.7103 -92542.9711 3176.1121 0.0000 0.0000 0.0000 -77445.2626 0.0000 -77445.2626 -77445.2626 0.0000 -2676.0211 -2690.8912 369451.9076 -2676.0211 -2690.8912 LINE MINIMIZER BRACKET: DX 6.74933e-07 0.000299461 DU -0.000661372 0.0702076 DUDX 1.84906 2.8399 442.788 PRESSURE: 3803 -3247.27 -62.2829 -53.7995 -62.2829 -3270.71 -39.8706 -53.7995 -39.8706 -1510.08 GPRESSURE: 3803 -3260.67 -66.0539 -55.8248 -62.2678 -3288.65 -39.8499 -55.5695 -38.6623 -1523.35 ENERGY: 3803 2625.7000 3640.8179 5648.3708 6.7103 -92542.9749 3176.1127 0.0000 0.0000 0.0000 -77445.2632 0.0000 -77445.2632 -77445.2632 0.0000 -2676.0202 -2690.8909 369451.9076 -2676.0202 -2690.8909 LINE MINIMIZER REDUCING GRADIENT FROM 3102.94 TO 3.10294 PRESSURE: 3804 -3250.05 -63.1419 -55.4734 -63.1419 -3279.11 -38.6348 -55.4734 -38.6348 -1512.01 GPRESSURE: 3804 -3258.85 -65.5261 -57.6063 -63.4525 -3291.26 -39.2681 -57.2903 -38.8747 -1519.86 ENERGY: 3804 2626.9126 3640.6584 5648.3238 6.7073 -92546.7152 3177.1233 0.0000 0.0000 0.0000 -77446.9899 0.0000 -77446.9899 -77446.9899 0.0000 -2680.3895 -2689.9932 369451.9076 -2680.3895 -2689.9932 PRESSURE: 3805 -3253.56 -64.0042 -57.1516 -64.0042 -3288.39 -37.3852 -57.1516 -37.3852 -1514.64 GPRESSURE: 3805 -3257.04 -65.025 -59.3829 -64.6718 -3294.05 -38.674 -58.9998 -39.0874 -1516.42 ENERGY: 3805 2629.2759 3640.8662 5648.2868 6.7123 -92550.4422 3178.2113 0.0000 0.0000 0.0000 -77447.0897 0.0000 -77447.0897 -77447.0897 0.0000 -2685.5277 -2689.1687 369451.9076 -2685.5277 -2689.1687 PRESSURE: 3806 -3263.28 -65.7237 -60.5508 -65.7237 -3309.3 -34.9996 -60.5508 -34.9996 -1522.13 GPRESSURE: 3806 -3253.96 -64.1041 -62.9316 -67.2187 -3299.86 -37.6134 -62.424 -39.6669 -1509.75 ENERGY: 3806 2637.4605 3642.3848 5648.2431 6.7466 -92557.9751 3180.6226 0.0000 0.0000 0.0000 -77442.5174 0.0000 -77442.5174 -77442.5174 0.0000 -2698.2343 -2687.8550 369451.9076 -2698.2343 -2687.8550 LINE MINIMIZER BRACKET: DX 0.000827525 0.00165505 DU -0.0998157 4.57228 DUDX -1143.88 817.589 4753.33 PRESSURE: 3807 -3251.91 -63.6354 -56.4054 -63.6354 -3284.23 -37.9181 -56.4054 -37.9181 -1513.36 GPRESSURE: 3807 -3257.8 -65.2461 -58.5945 -64.1433 -3292.8 -38.922 -58.2408 -38.9809 -1517.87 ENERGY: 3807 2628.1047 3640.7305 5648.3017 6.7091 -92548.7910 3177.7277 0.0000 0.0000 0.0000 -77447.2173 0.0000 -77447.2173 -77447.2173 0.0000 -2683.1640 -2689.4888 369451.9076 -2683.1640 -2689.4888 LINE MINIMIZER BRACKET: DX 0.000466957 0.000360568 DU -0.22745 0.127634 DUDX -1143.88 -37.2321 817.589 PRESSURE: 3808 -3252.07 -63.6673 -56.4767 -63.6673 -3284.62 -37.8605 -56.4767 -37.8605 -1513.49 GPRESSURE: 3808 -3257.73 -65.2184 -58.67 -64.1905 -3292.91 -38.8933 -58.3137 -38.9876 -1517.73 ENERGY: 3808 2628.2119 3640.7409 5648.3001 6.7094 -92548.9562 3177.7754 0.0000 0.0000 0.0000 -77447.2185 0.0000 -77447.2185 -77447.2185 0.0000 -2683.3938 -2689.4559 369451.9076 -2683.3938 -2689.4559 LINE MINIMIZER BRACKET: DX 3.60568e-05 0.000324511 DU -0.001182 0.128816 DUDX -37.2321 48.2288 817.589 PRESSURE: 3809 -3252.02 -63.6643 -56.4549 -63.6643 -3284.5 -37.8782 -56.4549 -37.8782 -1513.45 GPRESSURE: 3809 -3257.74 -65.2333 -58.6467 -64.1826 -3292.88 -38.902 -58.2915 -38.9859 -1517.77 ENERGY: 3809 2628.1798 3640.7378 5648.3006 6.7093 -92548.9057 3177.7612 0.0000 0.0000 0.0000 -77447.2171 0.0000 -77447.2171 -77447.2171 0.0000 -2683.3239 -2689.4646 369451.9076 -2683.3239 -2689.4646 LINE MINIMIZER BRACKET: DX 1.0733e-05 0.000324511 DU -0.00136549 0.128816 DUDX 22.7831 48.2288 817.589 PRESSURE: 3810 -3252.07 -63.6673 -56.4767 -63.6673 -3284.62 -37.8605 -56.4767 -37.8605 -1513.49 GPRESSURE: 3810 -3257.73 -65.2184 -58.67 -64.1905 -3292.91 -38.8933 -58.3137 -38.9876 -1517.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810 2628.2119 3640.7409 5648.3001 6.7094 -92548.9562 3177.7754 0.0000 0.0000 0.0000 -77447.2185 0.0000 -77447.2185 -77447.2185 0.0000 -2683.3938 -2689.4559 369451.9076 -2683.3938 -2689.4559 LINE MINIMIZER REDUCING GRADIENT FROM 3901.66 TO 3.90166 PRESSURE: 3811 -3251.85 -61.8093 -55.2201 -61.8093 -3280.56 -40.7516 -55.2201 -40.7516 -1514.72 GPRESSURE: 3811 -3255.28 -61.8331 -57.0486 -62.7545 -3284.33 -41.9623 -56.9089 -42.7303 -1515.98 ENERGY: 3811 2626.9085 3639.0185 5648.2422 6.7043 -92548.2248 3178.3876 0.0000 0.0000 0.0000 -77448.9636 0.0000 -77448.9636 -77448.9636 0.0000 -2682.3751 -2685.1986 369451.9076 -2682.3751 -2685.1986 PRESSURE: 3812 -3252.66 -59.8583 -53.9846 -59.8583 -3277.44 -43.5937 -53.9846 -43.5937 -1516.88 GPRESSURE: 3812 -3252.95 -58.373 -55.4248 -61.2571 -3275.81 -45.0079 -55.5078 -46.4521 -1514.3 ENERGY: 3812 2627.2798 3637.7738 5648.1947 6.7034 -92547.4490 3179.0938 0.0000 0.0000 0.0000 -77448.4035 0.0000 -77448.4035 -77448.4035 0.0000 -2682.3275 -2681.0231 369451.9076 -2682.3275 -2681.0231 LINE MINIMIZER BRACKET: DX 0.000730318 0.000730318 DU -1.74508 0.560099 DUDX -3901.66 -795.098 2314.47 PRESSURE: 3813 -3252 -61.3352 -54.9158 -61.3352 -3279.63 -41.4881 -54.9158 -41.4881 -1515.16 GPRESSURE: 3813 -3254.72 -60.9731 -56.6445 -62.3939 -3282.11 -42.7487 -56.5659 -43.6869 -1515.52 ENERGY: 3813 2626.8441 3638.6564 5648.2291 6.7037 -92548.0231 3178.5584 0.0000 0.0000 0.0000 -77449.0313 0.0000 -77449.0313 -77449.0313 0.0000 -2682.2620 -2684.1184 369451.9076 -2682.2620 -2684.1184 LINE MINIMIZER BRACKET: DX 0.000185872 0.000544445 DU -0.0677439 0.627843 DUDX -795.098 -4.19223 2314.47 PRESSURE: 3814 -3252.01 -61.1733 -54.8192 -61.1733 -3279.37 -41.6999 -54.8192 -41.6999 -1515.3 GPRESSURE: 3814 -3254.51 -60.699 -56.5207 -62.2642 -3281.46 -42.9753 -56.4572 -43.9635 -1515.4 ENERGY: 3814 2626.8458 3638.5562 5648.2254 6.7036 -92547.9513 3178.6096 0.0000 0.0000 0.0000 -77449.0107 0.0000 -77449.0107 -77449.0107 0.0000 -2682.2280 -2683.7901 369451.9076 -2682.2280 -2683.7901 LINE MINIMIZER BRACKET: DX 0.000185872 5.44445e-05 DU -0.0677439 0.0206286 DUDX -795.098 -4.19223 227.64 PRESSURE: 3815 -3252.01 -61.3208 -54.9089 -61.3208 -3279.6 -41.5094 -54.9089 -41.5094 -1515.17 GPRESSURE: 3815 -3254.71 -60.9475 -56.6349 -62.3829 -3282.05 -42.7714 -56.558 -43.7148 -1515.51 ENERGY: 3815 2626.8438 3638.6463 5648.2288 6.7037 -92548.0202 3178.5635 0.0000 0.0000 0.0000 -77449.0341 0.0000 -77449.0341 -77449.0341 0.0000 -2682.2628 -2684.0899 369451.9076 -2682.2628 -2684.0899 LINE MINIMIZER BRACKET: DX 5.44445e-06 4.90001e-05 DU -0.00276785 0.0233965 DUDX -4.19223 19.0137 227.64 PRESSURE: 3816 -3252.01 -61.3225 -54.9085 -61.3225 -3279.61 -41.5071 -54.9085 -41.5071 -1515.17 GPRESSURE: 3816 -3254.71 -60.9502 -56.6348 -62.3843 -3282.05 -42.769 -56.5578 -43.712 -1515.51 ENERGY: 3816 2626.8439 3638.6473 5648.2288 6.7037 -92548.0218 3178.5630 0.0000 0.0000 0.0000 -77449.0352 0.0000 -77449.0352 -77449.0352 0.0000 -2682.2641 -2684.0941 369451.9076 -2682.2641 -2684.0941 LINE MINIMIZER BRACKET: DX 4.90001e-06 5.44445e-07 DU -0.00385312 0.00108527 DUDX -4.19223 16.6981 19.0137 PRESSURE: 3817 -3252.01 -61.3238 -54.9093 -61.3238 -3279.61 -41.5052 -54.9093 -41.5052 -1515.17 GPRESSURE: 3817 -3254.72 -60.9525 -56.6358 -62.3853 -3282.06 -42.7669 -56.5587 -43.7095 -1515.51 ENERGY: 3817 2626.8439 3638.6482 5648.2288 6.7037 -92548.0223 3178.5626 0.0000 0.0000 0.0000 -77449.0352 0.0000 -77449.0352 -77449.0352 0.0000 -2682.2643 -2684.0969 369451.9076 -2682.2643 -2684.0969 LINE MINIMIZER BRACKET: DX 4.41001e-06 4.90001e-07 DU -0.00387271 1.95827e-05 DUDX -4.19223 14.6126 16.6981 PRESSURE: 3818 -3252.01 -61.325 -54.9101 -61.325 -3279.61 -41.5035 -54.9101 -41.5035 -1515.17 GPRESSURE: 3818 -3254.72 -60.9546 -56.6368 -62.3862 -3282.06 -42.765 -56.5596 -43.7072 -1515.52 ENERGY: 3818 2626.8439 3638.6490 5648.2289 6.7037 -92548.0228 3178.5621 0.0000 0.0000 0.0000 -77449.0352 0.0000 -77449.0352 -77449.0352 0.0000 -2682.2645 -2684.0995 369451.9076 -2682.2645 -2684.0995 LINE MINIMIZER BRACKET: DX 4.41001e-07 4.90001e-07 DU -3.71618e-05 1.95827e-05 DUDX 12.7355 14.6126 16.6981 PRESSURE: 3819 -3252.01 -61.3238 -54.9093 -61.3238 -3279.61 -41.5052 -54.9093 -41.5052 -1515.17 GPRESSURE: 3819 -3254.72 -60.9525 -56.6358 -62.3853 -3282.06 -42.7669 -56.5587 -43.7095 -1515.51 ENERGY: 3819 2626.8439 3638.6482 5648.2288 6.7037 -92548.0223 3178.5626 0.0000 0.0000 0.0000 -77449.0352 0.0000 -77449.0352 -77449.0352 0.0000 -2682.2643 -2684.0969 369451.9076 -2682.2643 -2684.0969 LINE MINIMIZER REDUCING GRADIENT FROM 3050.82 TO 3.05082 PRESSURE: 3820 -3254.8 -63.8384 -55.9042 -63.8384 -3286.17 -38.8009 -55.9042 -38.8009 -1517.11 GPRESSURE: 3820 -3257.22 -62.9069 -57.477 -64.7529 -3287.19 -40.0293 -57.3419 -40.6745 -1518.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820 2626.1140 3637.5189 5648.1960 6.6984 -92547.7214 3179.1142 0.0000 0.0000 0.0000 -77450.0800 0.0000 -77450.0800 -77450.0800 0.0000 -2686.0284 -2687.6907 369451.9076 -2686.0284 -2687.6907 PRESSURE: 3821 -3257.67 -66.4136 -56.8999 -66.4136 -3292.95 -36.0886 -56.8999 -36.0886 -1519.27 GPRESSURE: 3821 -3259.62 -64.9234 -58.3145 -67.1907 -3292.34 -37.2858 -58.1267 -37.6375 -1521.88 ENERGY: 3821 2625.7063 3636.4923 5648.1654 6.6935 -92547.3931 3179.6804 0.0000 0.0000 0.0000 -77450.6551 0.0000 -77450.6551 -77450.6551 0.0000 -2689.9624 -2691.2829 369451.9076 -2689.9624 -2691.2829 PRESSURE: 3822 -3264.09 -71.481 -58.8882 -71.481 -3307.04 -30.6763 -58.8882 -30.6763 -1524.11 GPRESSURE: 3822 -3264.59 -68.8801 -59.9766 -71.9932 -3302.68 -31.8101 -59.6828 -31.5766 -1528.34 ENERGY: 3822 2625.8583 3634.7477 5648.1107 6.6851 -92546.7269 3180.8565 0.0000 0.0000 0.0000 -77450.4686 0.0000 -77450.4686 -77450.4686 0.0000 -2698.4175 -2698.5361 369451.9076 -2698.4175 -2698.5361 LINE MINIMIZER BRACKET: DX 0.000410598 0.000821196 DU -0.575097 0.186483 DUDX -1970.28 -889.235 1274.28 PRESSURE: 3823 -3260.11 -68.4245 -57.6912 -68.4245 -3298.48 -33.9336 -57.6912 -33.9336 -1521.11 GPRESSURE: 3823 -3261.57 -66.4892 -58.978 -69.0939 -3296.46 -35.1047 -58.7485 -35.2227 -1524.44 ENERGY: 3823 2625.6123 3635.7482 5648.1425 6.6900 -92547.1237 3180.1418 0.0000 0.0000 0.0000 -77450.7889 0.0000 -77450.7889 -77450.7889 0.0000 -2693.2305 -2694.1561 369451.9076 -2693.2305 -2694.1561 LINE MINIMIZER BRACKET: DX 0.000327072 0.000494124 DU -0.133785 0.320267 DUDX -889.235 -27.9228 1274.28 PRESSURE: 3824 -3260.48 -68.7344 -57.8178 -68.7344 -3299.33 -33.6149 -57.8178 -33.6149 -1521.39 GPRESSURE: 3824 -3261.86 -66.7337 -59.0843 -69.3878 -3297.09 -34.7825 -58.8486 -34.8654 -1524.82 ENERGY: 3824 2625.6159 3635.6414 5648.1392 6.6894 -92547.0820 3180.2123 0.0000 0.0000 0.0000 -77450.7837 0.0000 -77450.7837 -77450.7837 0.0000 -2693.7341 -2694.5909 369451.9076 -2693.7341 -2694.5909 LINE MINIMIZER BRACKET: DX 0.000327072 4.94124e-05 DU -0.133785 0.00517426 DUDX -889.235 -27.9228 102.227 PRESSURE: 3825 -3260.15 -68.4571 -57.7055 -68.4571 -3298.57 -33.8991 -57.7055 -33.8991 -1521.13 GPRESSURE: 3825 -3261.6 -66.515 -58.9901 -69.1248 -3296.53 -35.0703 -58.7601 -35.1842 -1524.48 ENERGY: 3825 2625.6124 3635.7369 5648.1422 6.6899 -92547.1191 3180.1492 0.0000 0.0000 0.0000 -77450.7885 0.0000 -77450.7885 -77450.7885 0.0000 -2693.2831 -2694.2017 369451.9076 -2693.2831 -2694.2017 LINE MINIMIZER BRACKET: DX 0.000327072 5.20108e-06 DU -0.133785 0.000420416 DUDX -889.235 -27.9228 -14.2269 PRESSURE: 3826 -3260.11 -68.4245 -57.6912 -68.4245 -3298.48 -33.9336 -57.6912 -33.9336 -1521.11 GPRESSURE: 3826 -3261.57 -66.4892 -58.978 -69.0939 -3296.46 -35.1047 -58.7485 -35.2227 -1524.44 ENERGY: 3826 2625.6123 3635.7482 5648.1425 6.6900 -92547.1237 3180.1418 0.0000 0.0000 0.0000 -77450.7889 0.0000 -77450.7889 -77450.7889 0.0000 -2693.2305 -2694.1561 369451.9076 -2693.2305 -2694.1561 LINE MINIMIZER REDUCING GRADIENT FROM 3263.44 TO 3.26344 PRESSURE: 3827 -3265.48 -66.4149 -57.3857 -66.4149 -3303.07 -35.4985 -57.3857 -35.4985 -1525.12 GPRESSURE: 3827 -3263.43 -64.2635 -58.5308 -67.2521 -3296.82 -36.7571 -57.886 -36.634 -1526.65 ENERGY: 3827 2626.2435 3635.0235 5648.1134 6.6848 -92548.6314 3180.7680 0.0000 0.0000 0.0000 -77451.7983 0.0000 -77451.7983 -77451.7983 0.0000 -2697.8876 -2695.6315 369451.9076 -2697.8876 -2695.6315 PRESSURE: 3828 -3271.11 -64.4237 -57.0825 -64.4237 -3307.84 -37.1117 -57.0825 -37.1117 -1529.35 GPRESSURE: 3828 -3265.38 -62.0598 -58.085 -65.4331 -3297.19 -38.4534 -57.0214 -38.0899 -1528.9 ENERGY: 3828 2627.2160 3634.4089 5648.0869 6.6815 -92550.1546 3181.4075 0.0000 0.0000 0.0000 -77452.3538 0.0000 -77452.3538 -77452.3538 0.0000 -2702.7666 -2697.1540 369451.9076 -2702.7666 -2697.1540 PRESSURE: 3829 -3282.92 -60.4261 -56.5111 -60.4261 -3318.1 -40.3976 -56.5111 -40.3976 -1538.31 GPRESSURE: 3829 -3269.31 -57.6385 -57.2094 -61.7939 -3298.1 -41.8934 -55.3071 -41.0649 -1533.41 ENERGY: 3829 2630.1854 3633.5104 5648.0422 6.6805 -92553.1718 3182.7265 0.0000 0.0000 0.0000 -77452.0269 0.0000 -77452.0269 -77452.0269 0.0000 -2713.1118 -2700.2724 369451.9076 -2713.1118 -2700.2724 LINE MINIMIZER BRACKET: DX 0.000388618 0.000777236 DU -0.555491 0.326888 DUDX -2052.57 -841.091 1584.6 PRESSURE: 3830 -3274.95 -63.0735 -56.8908 -63.0735 -3311.16 -38.1927 -56.8908 -38.1927 -1532.24 GPRESSURE: 3830 -3266.67 -60.5671 -57.7955 -64.1983 -3297.47 -39.5853 -56.4518 -39.0691 -1530.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830 2628.0540 3634.0604 5648.0708 6.6804 -92551.1527 3181.8412 0.0000 0.0000 0.0000 -77452.4459 0.0000 -77452.4459 -77452.4459 0.0000 -2706.1154 -2698.1707 369451.9076 -2706.1154 -2698.1707 LINE MINIMIZER BRACKET: DX 0.000259072 0.000518164 DU -0.0921883 0.419077 DUDX -841.091 -32.9321 1584.6 PRESSURE: 3831 -3275.75 -62.7945 -56.8559 -62.7945 -3311.85 -38.4123 -56.8559 -38.4123 -1532.82 GPRESSURE: 3831 -3266.95 -60.26 -57.7413 -63.9435 -3297.55 -39.8156 -56.3402 -39.2681 -1530.67 ENERGY: 3831 2628.2398 3633.9965 5648.0677 6.6802 -92551.3661 3181.9287 0.0000 0.0000 0.0000 -77452.4531 0.0000 -77452.4531 -77452.4531 0.0000 -2706.8107 -2698.3906 369451.9076 -2706.8107 -2698.3906 LINE MINIMIZER BRACKET: DX 5.18164e-05 0.000466348 DU -0.00717628 0.426253 DUDX -32.9321 128.722 1584.6 PRESSURE: 3832 -3275.57 -62.8619 -56.8616 -62.8619 -3311.7 -38.3507 -56.8616 -38.3507 -1532.68 GPRESSURE: 3832 -3266.9 -60.334 -57.752 -64.005 -3297.54 -39.7512 -56.3643 -39.2113 -1530.6 ENERGY: 3832 2628.1945 3634.0117 5648.0685 6.6803 -92551.3204 3181.9076 0.0000 0.0000 0.0000 -77452.4579 0.0000 -77452.4579 -77452.4579 0.0000 -2706.6489 -2698.3436 369451.9076 -2706.6489 -2698.3436 LINE MINIMIZER BRACKET: DX 3.9336e-05 1.24804e-05 DU -0.0119628 0.00478652 DUDX -32.9321 89.7686 128.722 PRESSURE: 3833 -3275.51 -62.8789 -56.8605 -62.8789 -3311.63 -38.3336 -56.8605 -38.3336 -1532.64 GPRESSURE: 3833 -3266.88 -60.3534 -57.7526 -64.0198 -3297.53 -39.733 -56.3699 -39.1961 -1530.58 ENERGY: 3833 2628.1783 3634.0172 5648.0687 6.6803 -92551.3049 3181.9000 0.0000 0.0000 0.0000 -77452.4603 0.0000 -77452.4603 -77452.4603 0.0000 -2706.5917 -2698.3275 369451.9076 -2706.5917 -2698.3275 LINE MINIMIZER BRACKET: DX 3.48536e-05 4.48244e-06 DU -0.0143906 0.0024278 DUDX -32.9321 75.7736 89.7686 PRESSURE: 3834 -3275.45 -62.8975 -56.8628 -62.8975 -3311.58 -38.3195 -56.8628 -38.3195 -1532.6 GPRESSURE: 3834 -3266.86 -60.374 -57.7561 -64.0367 -3297.52 -39.7182 -56.3773 -39.1834 -1530.56 ENERGY: 3834 2628.1657 3634.0215 5648.0689 6.6803 -92551.2904 3181.8941 0.0000 0.0000 0.0000 -77452.4598 0.0000 -77452.4598 -77452.4598 0.0000 -2706.5448 -2698.3126 369451.9076 -2706.5448 -2698.3126 LINE MINIMIZER BRACKET: DX 3.48536e-06 4.48244e-06 DU -0.000513562 0.0024278 DUDX 64.9071 75.7736 89.7686 PRESSURE: 3835 -3275.51 -62.8789 -56.8605 -62.8789 -3311.63 -38.3336 -56.8605 -38.3336 -1532.64 GPRESSURE: 3835 -3266.88 -60.3534 -57.7526 -64.0198 -3297.53 -39.733 -56.3699 -39.1961 -1530.58 ENERGY: 3835 2628.1783 3634.0172 5648.0687 6.6803 -92551.3049 3181.9000 0.0000 0.0000 0.0000 -77452.4603 0.0000 -77452.4603 -77452.4603 0.0000 -2706.5917 -2698.3275 369451.9076 -2706.5917 -2698.3275 LINE MINIMIZER REDUCING GRADIENT FROM 2882.43 TO 2.88243 PRESSURE: 3836 -3279.7 -64.3713 -56.8919 -64.3713 -3315.82 -37.4304 -56.8919 -37.4304 -1534.68 GPRESSURE: 3836 -3268.01 -61.9691 -57.214 -65.7866 -3298.31 -38.6182 -55.5245 -38.1172 -1528.58 ENERGY: 3836 2628.9143 3634.2523 5648.0705 6.6870 -92553.4918 3182.1585 0.0000 0.0000 0.0000 -77453.4091 0.0000 -77453.4091 -77453.4091 0.0000 -2710.0687 -2698.3003 369451.9076 -2710.0687 -2698.3003 PRESSURE: 3837 -3284.06 -65.7862 -56.8922 -65.7862 -3320.21 -36.4886 -56.8922 -36.4886 -1536.88 GPRESSURE: 3837 -3269.14 -63.5141 -56.6381 -67.4773 -3299.14 -37.4646 -54.6402 -37.0005 -1526.59 ENERGY: 3837 2629.9265 3634.5772 5648.0749 6.6956 -92555.6721 3182.4289 0.0000 0.0000 0.0000 -77453.9691 0.0000 -77453.9691 -77453.9691 0.0000 -2713.7191 -2698.2897 369451.9076 -2713.7191 -2698.2897 PRESSURE: 3838 -3293.39 -68.6713 -56.9166 -68.6713 -3329.54 -34.711 -56.9166 -34.711 -1541.89 GPRESSURE: 3838 -3271.55 -66.6688 -55.4945 -70.9406 -3300.87 -35.2679 -52.8726 -34.8753 -1522.75 ENERGY: 3838 2632.7799 3635.4960 5648.0911 6.7185 -92560.0794 3183.0056 0.0000 0.0000 0.0000 -77453.9883 0.0000 -77453.9883 -77453.9883 0.0000 -2721.6099 -2698.3915 369451.9076 -2721.6099 -2698.3915 PRESSURE: 3839 -3314.2 -74.3247 -57.0314 -74.3247 -3350.45 -31.1395 -57.0314 -31.1395 -1553.94 GPRESSURE: 3839 -3276.63 -72.9188 -53.1939 -77.8223 -3304.65 -30.8658 -49.3018 -30.6215 -1515.29 ENERGY: 3839 2641.8102 3638.4099 5648.1536 6.7872 -92568.8690 3184.3047 0.0000 0.0000 0.0000 -77449.4034 0.0000 -77449.4034 -77449.4034 0.0000 -2739.5299 -2698.8546 369451.9076 -2739.5299 -2698.8546 LINE MINIMIZER BRACKET: DX 0.000800197 0.00160039 DU -0.0192773 4.58493 DUDX -963.661 957.829 4814.04 PRESSURE: 3840 -3288.77 -67.2866 -56.9144 -67.2866 -3324.88 -35.5654 -56.9144 -35.5654 -1539.35 GPRESSURE: 3840 -3270.38 -65.1512 -56.0658 -69.2743 -3299.99 -36.3279 -53.7472 -35.8994 -1524.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840 2631.2500 3635.0030 5648.0819 6.7064 -92557.9246 3182.7183 0.0000 0.0000 0.0000 -77454.1649 0.0000 -77454.1649 -77454.1649 0.0000 -2717.6657 -2698.3237 369451.9076 -2717.6657 -2698.3237 LINE MINIMIZER BRACKET: DX 0.000409915 0.000390283 DU -0.195873 0.176595 DUDX -963.661 20.0596 957.829 PRESSURE: 3841 -3288.29 -67.1329 -56.9087 -67.1329 -3324.39 -35.6581 -56.9087 -35.6581 -1539.1 GPRESSURE: 3841 -3270.26 -64.9837 -56.1196 -69.0907 -3299.89 -36.4424 -53.8324 -36.0094 -1524.81 ENERGY: 3841 2631.1046 3634.9562 5648.0811 6.7052 -92557.7002 3182.6888 0.0000 0.0000 0.0000 -77454.1643 0.0000 -77454.1643 -77454.1643 0.0000 -2717.2634 -2698.3201 369451.9076 -2717.2634 -2698.3201 LINE MINIMIZER BRACKET: DX 4.09915e-05 0.000390283 DU -0.000674744 0.176595 DUDX -78.3553 20.0596 957.829 PRESSURE: 3842 -3288.64 -67.245 -56.914 -67.245 -3324.74 -35.5872 -56.914 -35.5872 -1539.28 GPRESSURE: 3842 -3270.35 -65.1058 -56.0816 -69.2247 -3299.96 -36.3555 -53.7718 -35.9264 -1524.66 ENERGY: 3842 2631.2098 3634.9901 5648.0817 6.7060 -92557.8629 3182.7102 0.0000 0.0000 0.0000 -77454.1650 0.0000 -77454.1650 -77454.1650 0.0000 -2717.5549 -2698.3225 369451.9076 -2717.5549 -2698.3225 LINE MINIMIZER BRACKET: DX 2.97337e-05 1.12578e-05 DU -0.000782541 0.000107797 DUDX -78.3553 -6.96063 20.0596 PRESSURE: 3843 -3288.67 -67.2534 -56.9139 -67.2534 -3324.77 -35.582 -56.9139 -35.582 -1539.3 GPRESSURE: 3843 -3270.36 -65.1151 -56.0781 -69.2348 -3299.96 -36.3491 -53.7664 -35.9202 -1524.64 ENERGY: 3843 2631.2183 3634.9928 5648.0817 6.7061 -92557.8761 3182.7119 0.0000 0.0000 0.0000 -77454.1653 0.0000 -77454.1653 -77454.1653 0.0000 -2717.5784 -2698.3229 369451.9076 -2717.5784 -2698.3229 LINE MINIMIZER BRACKET: DX 2.36942e-06 8.88837e-06 DU -0.000229482 0.000337279 DUDX -6.96063 -1.27084 20.0596 LINE MINIMIZER REDUCING GRADIENT FROM 2897.01 TO 2.89701 PRESSURE: 3844 -3275.52 -63.8942 -57.1432 -63.8942 -3307.13 -34.5706 -57.1432 -34.5706 -1536.74 GPRESSURE: 3844 -3263.05 -62.1973 -56.6252 -65.6514 -3290.84 -35.0415 -54.5765 -34.8757 -1525.35 ENERGY: 3844 2629.8233 3635.2528 5648.0946 6.7193 -92558.3857 3182.8769 0.0000 0.0000 0.0000 -77455.6188 0.0000 -77455.6188 -77455.6188 0.0000 -2706.4617 -2693.0802 369451.9076 -2706.4617 -2693.0802 PRESSURE: 3845 -3263.11 -60.4508 -57.4139 -60.4508 -3290.22 -33.523 -57.4139 -33.523 -1534.68 GPRESSURE: 3845 -3255.87 -59.2145 -57.1992 -62.0047 -3281.84 -33.7028 -55.4086 -33.7961 -1525.98 ENERGY: 3845 2629.7431 3635.8909 5648.1152 6.7347 -92558.8168 3183.0888 0.0000 0.0000 0.0000 -77455.2440 0.0000 -77455.2440 -77455.2440 0.0000 -2696.0022 -2687.9001 369451.9076 -2696.0022 -2687.9001 LINE MINIMIZER BRACKET: DX 0.000790121 0.000790121 DU -1.45356 0.374817 DUDX -2897.01 -670.152 1556.85 PRESSURE: 3846 -3271.81 -62.8801 -57.2204 -62.8801 -3302.09 -34.2285 -57.2204 -34.2285 -1536.03 GPRESSURE: 3846 -3260.93 -61.3163 -56.7925 -64.5759 -3288.18 -34.6128 -54.8211 -34.5247 -1525.49 ENERGY: 3846 2629.6638 3635.4005 5648.0998 6.7236 -92558.4985 3182.9340 0.0000 0.0000 0.0000 -77455.6768 0.0000 -77455.6768 -77455.6768 0.0000 -2703.3090 -2691.5340 369451.9076 -2703.3090 -2691.5340 LINE MINIMIZER BRACKET: DX 0.000231318 0.000558803 DU -0.0579942 0.432812 DUDX -670.152 -18.2438 1556.85 PRESSURE: 3847 -3270.93 -62.6457 -57.2347 -62.6457 -3300.87 -34.1523 -57.2347 -34.1523 -1535.88 GPRESSURE: 3847 -3260.43 -61.1153 -56.8288 -64.3274 -3287.53 -34.5156 -54.8743 -34.446 -1525.54 ENERGY: 3847 2629.6421 3635.4410 5648.1012 6.7246 -92558.5317 3182.9485 0.0000 0.0000 0.0000 -77455.6744 0.0000 -77455.6744 -77455.6744 0.0000 -2702.5632 -2691.1682 369451.9076 -2702.5632 -2691.1682 LINE MINIMIZER BRACKET: DX 0.000231318 5.58803e-05 DU -0.0579942 0.00247912 DUDX -670.152 -18.2438 139.273 PRESSURE: 3848 -3271.67 -62.8401 -57.2248 -62.8401 -3301.91 -34.2152 -57.2248 -34.2152 -1536.01 GPRESSURE: 3848 -3260.85 -61.2813 -56.8004 -64.5338 -3288.08 -34.5964 -54.8314 -34.5108 -1525.5 ENERGY: 3848 2629.6602 3635.4063 5648.1000 6.7237 -92558.5011 3182.9361 0.0000 0.0000 0.0000 -77455.6747 0.0000 -77455.6747 -77455.6747 0.0000 -2703.1977 -2691.4785 369451.9076 -2703.1977 -2691.4785 LINE MINIMIZER BRACKET: DX 0.000231318 8.14161e-06 DU -0.0579942 0.00208934 DUDX -670.152 -18.2438 4.74476 PRESSURE: 3849 -3271.79 -62.8743 -57.2225 -62.8743 -3302.07 -34.2272 -57.2225 -34.2272 -1536.03 GPRESSURE: 3849 -3260.92 -61.3115 -56.7952 -64.5698 -3288.17 -34.6113 -54.8236 -34.5233 -1525.49 ENERGY: 3849 2629.6634 3635.4010 5648.0998 6.7236 -92558.4957 3182.9343 0.0000 0.0000 0.0000 -77455.6736 0.0000 -77455.6736 -77455.6736 0.0000 -2703.2947 -2691.5254 369451.9076 -2703.2947 -2691.5254 LINE MINIMIZER BRACKET: DX 0.000231318 8.14161e-07 DU -0.0579942 0.00325239 DUDX -670.152 -18.2438 -15.9312 PRESSURE: 3850 -3271.81 -62.8801 -57.2204 -62.8801 -3302.09 -34.2285 -57.2204 -34.2285 -1536.03 GPRESSURE: 3850 -3260.93 -61.3163 -56.7925 -64.5759 -3288.18 -34.6128 -54.8211 -34.5247 -1525.49 TIMING: 3850 CPU: 535.29, 0.137935/step Wall: 535.29, 0.137935/step, 0.0057473 hours remaining, 2583.796875 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: 3850 2629.6638 3635.4005 5648.0998 6.7236 -92558.4985 3182.9340 0.0000 0.0000 0.0000 -77455.6768 0.0000 -77455.6768 -77455.6768 0.0000 -2703.3090 -2691.5340 369451.9076 -2703.3090 -2691.5340 LINE MINIMIZER REDUCING GRADIENT FROM 3271.98 TO 3.27198 PRESSURE: 3851 -3265.94 -62.8377 -56.7511 -62.8377 -3293.85 -35.2375 -56.7511 -35.2375 -1528.02 GPRESSURE: 3851 -3260.69 -61.6723 -57.1946 -64.4127 -3287.93 -35.6776 -55.6265 -35.7978 -1522.72 ENERGY: 3851 2628.1527 3635.5504 5648.1006 6.7246 -92558.1944 3182.9785 0.0000 0.0000 0.0000 -77456.6876 0.0000 -77456.6876 -77456.6876 0.0000 -2695.9370 -2690.4471 369451.9076 -2695.9370 -2690.4471 PRESSURE: 3852 -3260.21 -62.807 -56.2606 -62.807 -3285.9 -36.2571 -56.2606 -36.2571 -1520.2 GPRESSURE: 3852 -3260.42 -62.0402 -57.5732 -64.2661 -3287.79 -36.7487 -56.4073 -37.0829 -1519.97 ENERGY: 3852 2626.9004 3635.7929 5648.1037 6.7261 -92557.8989 3183.0351 0.0000 0.0000 0.0000 -77457.3406 0.0000 -77457.3406 -77457.3406 0.0000 -2688.7690 -2689.3946 369451.9076 -2688.7690 -2689.3946 PRESSURE: 3853 -3249.34 -62.7335 -55.302 -62.7335 -3270.65 -38.2943 -55.302 -38.2943 -1505.16 GPRESSURE: 3853 -3259.95 -62.7642 -58.3328 -63.9669 -3287.65 -38.8754 -57.9807 -39.6432 -1514.58 ENERGY: 3853 2625.1716 3636.5555 5648.1171 6.7304 -92557.3407 3183.1850 0.0000 0.0000 0.0000 -77457.5811 0.0000 -77457.5811 -77457.5811 0.0000 -2675.0519 -2687.3929 369451.9076 -2675.0519 -2687.3929 PRESSURE: 3854 -3229.96 -62.5449 -53.451 -62.5449 -3242.25 -42.4373 -53.451 -42.4373 -1477.09 GPRESSURE: 3854 -3259.27 -64.1782 -59.8608 -63.3616 -3287.32 -43.1751 -61.1194 -44.798 -1503.83 ENERGY: 3854 2624.8160 3639.1910 5648.1723 6.7440 -92556.0451 3183.6349 0.0000 0.0000 0.0000 -77453.4869 0.0000 -77453.4869 -77453.4869 0.0000 -2649.7677 -2683.4736 369451.9076 -2649.7677 -2683.4736 LINE MINIMIZER BRACKET: DX 0.000732926 0.00146585 DU -0.240515 4.09427 DUDX -1259.76 752.61 4783.86 PRESSURE: 3855 -3253.01 -62.7631 -55.6161 -62.7631 -3275.86 -37.594 -55.6161 -37.594 -1510.37 GPRESSURE: 3855 -3260.08 -62.5161 -58.0521 -64.0737 -3287.68 -38.1452 -57.4157 -38.762 -1516.51 ENERGY: 3855 2625.6562 3636.2480 5648.1114 6.7287 -92557.5432 3183.1272 0.0000 0.0000 0.0000 -77457.6718 0.0000 -77457.6718 -77457.6718 0.0000 -2679.7481 -2688.0884 369451.9076 -2679.7481 -2688.0884 LINE MINIMIZER BRACKET: DX 0.000477734 0.000255192 DU -0.331141 0.0906259 DUDX -1259.76 51.7823 752.61 PRESSURE: 3856 -3253.73 -62.765 -55.6841 -62.765 -3276.87 -37.4559 -55.6841 -37.4559 -1511.35 GPRESSURE: 3856 -3260.13 -62.4659 -58.0073 -64.0902 -3287.71 -38.0006 -57.3183 -38.5898 -1516.86 ENERGY: 3856 2625.7609 3636.1954 5648.1104 6.7284 -92557.5936 3183.1171 0.0000 0.0000 0.0000 -77457.6814 0.0000 -77457.6814 -77457.6814 0.0000 -2680.6508 -2688.2322 369451.9076 -2680.6508 -2688.2322 LINE MINIMIZER BRACKET: DX 0.00042996 4.77734e-05 DU -0.340814 0.00967215 DUDX -1259.76 -79.3638 51.7823 PRESSURE: 3857 -3253.64 -62.7655 -55.6748 -62.7655 -3276.74 -37.4727 -55.6748 -37.4727 -1511.21 GPRESSURE: 3857 -3260.12 -62.4737 -58.0139 -64.0886 -3287.71 -38.0183 -57.3321 -38.6113 -1516.81 ENERGY: 3857 2625.7459 3636.2027 5648.1106 6.7284 -92557.5908 3183.1185 0.0000 0.0000 0.0000 -77457.6847 0.0000 -77457.6847 -77457.6847 0.0000 -2680.5280 -2688.2164 369451.9076 -2680.5280 -2688.2164 LINE MINIMIZER BRACKET: DX 6.7267e-06 4.10467e-05 DU -0.00328832 0.0129605 DUDX -79.3638 -60.8899 51.7823 PRESSURE: 3858 -3253.58 -62.7632 -55.6701 -62.7632 -3276.65 -37.4828 -55.6701 -37.4828 -1511.13 GPRESSURE: 3858 -3260.12 -62.476 -58.0191 -64.0855 -3287.71 -38.0289 -57.3416 -38.6245 -1516.78 ENERGY: 3858 2625.7368 3636.2072 5648.1107 6.7285 -92557.5871 3183.1193 0.0000 0.0000 0.0000 -77457.6847 0.0000 -77457.6847 -77457.6847 0.0000 -2680.4509 -2688.2048 369451.9076 -2680.4509 -2688.2048 LINE MINIMIZER BRACKET: DX 6.7267e-06 4.10467e-06 DU -0.00328832 5.22341e-05 DUDX -79.3638 -60.8899 -49.638 PRESSURE: 3859 -3253.64 -62.7655 -55.6748 -62.7655 -3276.74 -37.4727 -55.6748 -37.4727 -1511.21 GPRESSURE: 3859 -3260.12 -62.4737 -58.0139 -64.0886 -3287.71 -38.0183 -57.3321 -38.6113 -1516.81 ENERGY: 3859 2625.7459 3636.2027 5648.1106 6.7284 -92557.5908 3183.1185 0.0000 0.0000 0.0000 -77457.6847 0.0000 -77457.6847 -77457.6847 0.0000 -2680.5280 -2688.2164 369451.9076 -2680.5280 -2688.2164 LINE MINIMIZER REDUCING GRADIENT FROM 2635.3 TO 2.6353 PRESSURE: 3860 -3249.05 -59.5136 -55.8326 -59.5136 -3272.09 -36.2764 -55.8326 -36.2764 -1509.49 GPRESSURE: 3860 -3255.27 -59.8689 -58.2733 -60.5135 -3283.99 -36.6643 -58.3019 -37.2841 -1514.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860 2626.3059 3637.8204 5648.0942 6.7157 -92561.4524 3183.3130 0.0000 0.0000 0.0000 -77459.2032 0.0000 -77459.2032 -77459.2032 0.0000 -2676.8786 -2684.5096 369451.9076 -2676.8786 -2684.5096 PRESSURE: 3861 -3245.08 -56.2383 -55.9516 -56.2383 -3268.06 -35.1063 -55.9516 -35.1063 -1508.41 GPRESSURE: 3861 -3250.45 -57.2574 -58.4716 -56.9401 -3280.32 -35.3326 -59.2107 -35.9679 -1511.82 ENERGY: 3861 2627.6887 3639.7234 5648.0858 6.7099 -92565.3124 3183.5469 0.0000 0.0000 0.0000 -77459.5577 0.0000 -77459.5577 -77459.5577 0.0000 -2673.8513 -2680.8641 369451.9076 -2673.8513 -2680.8641 PRESSURE: 3862 -3239.01 -49.5949 -56.3335 -49.5949 -3262.01 -32.8893 -56.3335 -32.8893 -1508.07 GPRESSURE: 3862 -3240.94 -51.9794 -58.9455 -49.7443 -3273.29 -32.7595 -61.1055 -33.4386 -1507.14 ENERGY: 3862 2632.9316 3644.3852 5648.0929 6.7189 -92573.0592 3184.1364 0.0000 0.0000 0.0000 -77456.7942 0.0000 -77456.7942 -77456.7942 0.0000 -2669.6950 -2673.7865 369451.9076 -2669.6950 -2673.7865 LINE MINIMIZER BRACKET: DX 0.000808265 0.00161653 DU -0.354507 2.76351 DUDX -1192.61 253.73 3160.21 PRESSURE: 3863 -3245.78 -56.8511 -55.9216 -56.8511 -3268.76 -35.3197 -55.9216 -35.3197 -1508.57 GPRESSURE: 3863 -3251.34 -57.7464 -58.428 -57.6048 -3281 -35.5772 -59.0369 -36.2101 -1512.27 ENERGY: 3863 2627.3737 3639.3533 5648.0867 6.7104 -92564.6150 3183.5011 0.0000 0.0000 0.0000 -77459.5898 0.0000 -77459.5898 -77459.5898 0.0000 -2674.3697 -2681.5385 369451.9076 -2674.3697 -2681.5385 LINE MINIMIZER BRACKET: DX 0.000660156 0.000148109 DU -0.386615 0.0321082 DUDX -1192.61 -11.6019 253.73 PRESSURE: 3864 -3245.7 -56.7925 -55.9273 -56.7925 -3268.68 -35.2961 -55.9273 -35.2961 -1508.54 GPRESSURE: 3864 -3251.25 -57.6997 -58.4347 -57.5413 -3280.92 -35.5502 -59.0565 -36.1833 -1512.22 ENERGY: 3864 2627.4039 3639.3899 5648.0866 6.7104 -92564.6778 3183.5056 0.0000 0.0000 0.0000 -77459.5813 0.0000 -77459.5813 -77459.5813 0.0000 -2674.3097 -2681.4638 369451.9076 -2674.3097 -2681.4638 LINE MINIMIZER BRACKET: DX 0.000660156 1.48109e-05 DU -0.386615 0.00846607 DUDX -1192.61 -11.6019 14.9515 PRESSURE: 3865 -3245.77 -56.8463 -55.9208 -56.8463 -3268.75 -35.3179 -55.9208 -35.3179 -1508.56 GPRESSURE: 3865 -3251.33 -57.7428 -58.4275 -57.5998 -3280.99 -35.5749 -59.0376 -36.2079 -1512.26 ENERGY: 3865 2627.3767 3639.3570 5648.0867 6.7104 -92564.6182 3183.5015 0.0000 0.0000 0.0000 -77459.5858 0.0000 -77459.5858 -77459.5858 0.0000 -2674.3605 -2681.5277 369451.9076 -2674.3605 -2681.5277 LINE MINIMIZER BRACKET: DX 0.000660156 1.48109e-06 DU -0.386615 0.00396562 DUDX -1192.61 -11.6019 -8.95041 PRESSURE: 3866 -3245.78 -56.8511 -55.9216 -56.8511 -3268.76 -35.3197 -55.9216 -35.3197 -1508.57 GPRESSURE: 3866 -3251.34 -57.7464 -58.428 -57.6048 -3281 -35.5772 -59.0369 -36.2101 -1512.27 ENERGY: 3866 2627.3737 3639.3533 5648.0867 6.7104 -92564.6150 3183.5011 0.0000 0.0000 0.0000 -77459.5898 0.0000 -77459.5898 -77459.5898 0.0000 -2674.3697 -2681.5385 369451.9076 -2674.3697 -2681.5385 LINE MINIMIZER REDUCING GRADIENT FROM 2752.58 TO 2.75258 PRESSURE: 3867 -3251.01 -58.8403 -57.2572 -58.8403 -3269.18 -36.5827 -57.2572 -36.5827 -1511.43 GPRESSURE: 3867 -3254.85 -60.3109 -59.1655 -59.0532 -3280.51 -36.5841 -60.4088 -36.9001 -1513.96 ENERGY: 3867 2627.6410 3640.3106 5648.0787 6.7012 -92567.8561 3184.0253 0.0000 0.0000 0.0000 -77461.0993 0.0000 -77461.0993 -77461.0993 0.0000 -2677.2085 -2683.1054 369451.9076 -2677.2085 -2683.1054 PRESSURE: 3868 -3256.82 -60.8161 -58.618 -60.8161 -3270.24 -37.867 -58.618 -37.867 -1514.89 GPRESSURE: 3868 -3258.34 -62.8745 -59.8959 -60.5106 -3280.1 -37.6063 -61.7785 -37.6022 -1515.71 ENERGY: 3868 2628.7746 3641.5395 5648.0777 6.6970 -92571.0582 3184.5870 0.0000 0.0000 0.0000 -77461.3823 0.0000 -77461.3823 -77461.3823 0.0000 -2680.6484 -2684.7139 369451.9076 -2680.6484 -2684.7139 PRESSURE: 3869 -3270.62 -64.7271 -61.3645 -64.7271 -3274.39 -40.3483 -61.3645 -40.3483 -1523.65 GPRESSURE: 3869 -3265.78 -68.0323 -61.2656 -63.4619 -3279.6 -39.5411 -64.4182 -38.8897 -1519.46 ENERGY: 3869 2633.6437 3644.8119 5648.0965 6.7041 -92577.5599 3185.8272 0.0000 0.0000 0.0000 -77458.4765 0.0000 -77458.4765 -77458.4765 0.0000 -2689.5548 -2688.2797 369451.9076 -2689.5548 -2688.2797 LINE MINIMIZER BRACKET: DX 0.000765175 0.00153035 DU -0.283027 2.90587 DUDX -1198.89 356.501 3477.22 PRESSURE: 3870 -3255.33 -60.3347 -58.2879 -60.3347 -3269.9 -37.5567 -58.2879 -37.5567 -1514.01 GPRESSURE: 3870 -3257.47 -62.2492 -59.7256 -60.1547 -3280.18 -37.3622 -61.4482 -37.4345 -1515.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870 2628.4162 3641.2128 5648.0773 6.6976 -92570.2742 3184.4456 0.0000 0.0000 0.0000 -77461.4247 0.0000 -77461.4247 -77461.4247 0.0000 -2679.7467 -2684.3125 369451.9076 -2679.7467 -2684.3125 LINE MINIMIZER BRACKET: DX 0.000577406 0.000187769 DU -0.325373 0.042346 DUDX -1198.89 -25.389 356.501 PRESSURE: 3871 -3255.46 -60.3821 -58.3184 -60.3821 -3269.92 -37.5882 -58.3184 -37.5882 -1514.09 GPRESSURE: 3871 -3257.55 -62.311 -59.7403 -60.1896 -3280.16 -37.3878 -61.4795 -37.4524 -1515.33 ENERGY: 3871 2628.4497 3641.2447 5648.0773 6.6975 -92570.3443 3184.4597 0.0000 0.0000 0.0000 -77461.4154 0.0000 -77461.4154 -77461.4154 0.0000 -2679.8265 -2684.3437 369451.9076 -2679.8265 -2684.3437 LINE MINIMIZER BRACKET: DX 0.000577406 1.87769e-05 DU -0.325373 0.0092754 DUDX -1198.89 -25.389 12.7826 PRESSURE: 3872 -3255.35 -60.3392 -58.2909 -60.3392 -3269.91 -37.5592 -58.2909 -37.5592 -1514.01 GPRESSURE: 3872 -3257.48 -62.2552 -59.727 -60.158 -3280.18 -37.3641 -61.4511 -37.4356 -1515.29 ENERGY: 3872 2628.4195 3641.2160 5648.0773 6.6976 -92570.2817 3184.4470 0.0000 0.0000 0.0000 -77461.4243 0.0000 -77461.4243 -77461.4243 0.0000 -2679.7552 -2684.3162 369451.9076 -2679.7552 -2684.3162 LINE MINIMIZER BRACKET: DX 0.000577406 1.87769e-06 DU -0.325373 0.000369812 DUDX -1198.89 -25.389 -21.5707 PRESSURE: 3873 -3255.33 -60.3347 -58.2879 -60.3347 -3269.9 -37.5567 -58.2879 -37.5567 -1514.01 GPRESSURE: 3873 -3257.47 -62.2492 -59.7256 -60.1547 -3280.18 -37.3622 -61.4482 -37.4345 -1515.29 ENERGY: 3873 2628.4162 3641.2128 5648.0773 6.6976 -92570.2742 3184.4456 0.0000 0.0000 0.0000 -77461.4247 0.0000 -77461.4247 -77461.4247 0.0000 -2679.7467 -2684.3125 369451.9076 -2679.7467 -2684.3125 LINE MINIMIZER REDUCING GRADIENT FROM 3472.66 TO 3.47266 PRESSURE: 3874 -3254.65 -59.1635 -56.5978 -59.1635 -3275.24 -38.8892 -56.5978 -38.8892 -1513.31 GPRESSURE: 3874 -3258.12 -61.2374 -58.0604 -58.6342 -3286.02 -38.0251 -59.4701 -38.0541 -1517.49 ENERGY: 3874 2626.8868 3640.8718 5648.0677 6.6903 -92570.2492 3184.7413 0.0000 0.0000 0.0000 -77462.9912 0.0000 -77462.9912 -77462.9912 0.0000 -2681.0643 -2687.2127 369451.9076 -2681.0643 -2687.2127 PRESSURE: 3875 -3254.86 -57.903 -54.9635 -57.903 -3281.32 -40.2284 -54.9635 -40.2284 -1513.41 GPRESSURE: 3875 -3258.95 -60.1616 -56.4127 -57.0524 -3291.89 -38.6905 -57.4994 -38.6716 -1519.85 ENERGY: 3875 2626.5282 3640.8693 5648.0652 6.6843 -92570.2280 3185.0809 0.0000 0.0000 0.0000 -77463.0002 0.0000 -77463.0002 -77463.0002 0.0000 -2683.1925 -2690.2326 369451.9076 -2683.1925 -2690.2326 PRESSURE: 3876 -3257.85 -55.2527 -51.7485 -55.2527 -3296 -42.9509 -51.7485 -42.9509 -1515.75 GPRESSURE: 3876 -3261.03 -57.9229 -53.0256 -53.8392 -3304.07 -40.0614 -53.4928 -39.9282 -1524.75 ENERGY: 3876 2629.3238 3641.8796 5648.0815 6.6756 -92570.1875 3185.8992 0.0000 0.0000 0.0000 -77458.3278 0.0000 -77458.3278 -77458.3278 0.0000 -2689.8656 -2696.6159 369451.9076 -2689.8656 -2696.6159 LINE MINIMIZER BRACKET: DX 0.000674716 0.00134943 DU -0.00908966 4.67248 DUDX -1160.43 1154.49 5799.01 PRESSURE: 3877 -3254.67 -58.5314 -55.8 -58.5314 -3278.28 -39.5594 -55.8 -39.5594 -1513.27 GPRESSURE: 3877 -3258.55 -60.6943 -57.2609 -57.839 -3289.05 -38.3542 -58.5076 -38.3604 -1518.68 ENERGY: 3877 2626.5591 3640.8283 5648.0655 6.6871 -92570.2713 3184.9075 0.0000 0.0000 0.0000 -77463.2238 0.0000 -77463.2238 -77463.2238 0.0000 -2682.0743 -2688.7604 369451.9076 -2682.0743 -2688.7604 LINE MINIMIZER BRACKET: DX 0.000341249 0.000333467 DU -0.232604 0.223515 DUDX -1160.43 9.97313 1154.49 PRESSURE: 3878 -3254.65 -58.6077 -55.8823 -58.6077 -3277.99 -39.4861 -55.8823 -39.4861 -1513.28 GPRESSURE: 3878 -3258.5 -60.762 -57.3442 -57.9316 -3288.76 -38.3151 -58.607 -38.3241 -1518.58 ENERGY: 3878 2626.5784 3640.8287 5648.0656 6.6874 -92570.2785 3184.8904 0.0000 0.0000 0.0000 -77463.2279 0.0000 -77463.2279 -77463.2279 0.0000 -2681.9739 -2688.6142 369451.9076 -2681.9739 -2688.6142 LINE MINIMIZER BRACKET: DX 0.000307124 3.41249e-05 DU -0.236751 0.00414685 DUDX -1160.43 -107.136 9.97313 PRESSURE: 3879 -3254.66 -58.5911 -55.8677 -58.5911 -3278.06 -39.5054 -55.8677 -39.5054 -1513.28 GPRESSURE: 3879 -3258.51 -60.7471 -57.3297 -57.9108 -3288.83 -38.3264 -58.5886 -38.3349 -1518.6 ENERGY: 3879 2626.5736 3640.8285 5648.0656 6.6874 -92570.2768 3184.8944 0.0000 0.0000 0.0000 -77463.2273 0.0000 -77463.2273 -77463.2273 0.0000 -2681.9972 -2688.6485 369451.9076 -2681.9972 -2688.6485 LINE MINIMIZER BRACKET: DX 0.000307124 7.99458e-06 DU -0.236751 0.000563264 DUDX -1160.43 -107.136 -79.691 PRESSURE: 3880 -3254.65 -58.6077 -55.8823 -58.6077 -3277.99 -39.4861 -55.8823 -39.4861 -1513.28 GPRESSURE: 3880 -3258.5 -60.762 -57.3442 -57.9316 -3288.76 -38.3151 -58.607 -38.3241 -1518.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880 2626.5784 3640.8287 5648.0656 6.6874 -92570.2785 3184.8904 0.0000 0.0000 0.0000 -77463.2279 0.0000 -77463.2279 -77463.2279 0.0000 -2681.9739 -2688.6142 369451.9076 -2681.9739 -2688.6142 LINE MINIMIZER REDUCING GRADIENT FROM 3377.41 TO 3.37741 PRESSURE: 3881 -3258.47 -57.8018 -56.4777 -57.8018 -3278.71 -38.3782 -56.4777 -38.3782 -1512.69 GPRESSURE: 3881 -3262.09 -59.3652 -57.8827 -57.3221 -3286.44 -36.72 -58.2848 -37.0903 -1519.53 ENERGY: 3881 2625.2002 3639.8411 5648.0529 6.6831 -92569.6150 3185.0300 0.0000 0.0000 0.0000 -77464.8077 0.0000 -77464.8077 -77464.8077 0.0000 -2683.2874 -2689.3542 369451.9076 -2683.2874 -2689.3542 PRESSURE: 3882 -3263.1 -57.0334 -57.12 -57.0334 -3280.28 -37.2707 -57.12 -37.2707 -1512.83 GPRESSURE: 3882 -3265.8 -58.0124 -58.4133 -56.7749 -3284.28 -35.1166 -57.9679 -35.8404 -1520.59 ENERGY: 3882 2624.8573 3639.1914 5648.0485 6.6823 -92568.9882 3185.2121 0.0000 0.0000 0.0000 -77464.9968 0.0000 -77464.9968 -77464.9968 0.0000 -2685.4049 -2690.2242 369451.9076 -2685.4049 -2690.2242 PRESSURE: 3883 -3274.64 -55.4561 -58.5105 -55.4561 -3285.65 -35.1127 -58.5105 -35.1127 -1515.26 GPRESSURE: 3883 -3273.35 -55.3114 -59.4229 -55.6965 -3280.17 -31.9237 -57.2827 -33.3546 -1522.92 ENERGY: 3883 2627.2840 3638.9077 5648.0642 6.6910 -92567.6568 3185.7110 0.0000 0.0000 0.0000 -77460.9988 0.0000 -77460.9988 -77460.9988 0.0000 -2691.8505 -2692.1483 369451.9076 -2691.8505 -2692.1483 LINE MINIMIZER BRACKET: DX 0.000686006 0.00137201 DU -0.189111 3.99797 DUDX -1303.06 776.05 4956.05 PRESSURE: 3884 -3261.26 -57.3406 -56.8775 -57.3406 -3279.6 -37.671 -56.8775 -37.671 -1512.72 GPRESSURE: 3884 -3264.38 -58.5349 -58.2182 -56.9989 -3285.06 -35.7023 -58.0863 -36.2955 -1520.22 ENERGY: 3884 2624.8632 3639.3917 5648.0491 6.6822 -92569.2122 3185.1398 0.0000 0.0000 0.0000 -77465.0861 0.0000 -77465.0861 -77465.0861 0.0000 -2684.5271 -2689.8849 369451.9076 -2684.5271 -2689.8849 LINE MINIMIZER BRACKET: DX 0.000432908 0.000253097 DU -0.278486 0.0893747 DUDX -1303.06 8.16669 776.05 PRESSURE: 3885 -3260.96 -57.3824 -56.8301 -57.3824 -3279.48 -37.7421 -56.8301 -37.7421 -1512.7 GPRESSURE: 3885 -3264.15 -58.6142 -58.1785 -57.027 -3285.17 -35.804 -58.0999 -36.3752 -1520.14 ENERGY: 3885 2624.8784 3639.4306 5648.0494 6.6822 -92569.2425 3185.1281 0.0000 0.0000 0.0000 -77465.0739 0.0000 -77465.0739 -77465.0739 0.0000 -2684.3790 -2689.8200 369451.9076 -2684.3790 -2689.8200 LINE MINIMIZER BRACKET: DX 4.32908e-05 0.000253097 DU -0.0122232 0.0893747 DUDX -123.008 8.16669 776.05 PRESSURE: 3886 -3261.23 -57.3465 -56.8712 -57.3465 -3279.6 -37.6743 -56.8712 -37.6743 -1512.72 GPRESSURE: 3886 -3264.36 -58.5449 -58.2127 -57.0037 -3285.07 -35.7085 -58.0861 -36.2995 -1520.21 ENERGY: 3886 2624.8645 3639.3955 5648.0492 6.6822 -92569.2192 3185.1386 0.0000 0.0000 0.0000 -77465.0891 0.0000 -77465.0891 -77465.0891 0.0000 -2684.5163 -2689.8825 369451.9076 -2684.5163 -2689.8825 LINE MINIMIZER BRACKET: DX 3.89618e-05 4.32908e-06 DU -0.0151792 0.00295594 DUDX -123.008 -4.95432 8.16669 PRESSURE: 3887 -3261.23 -57.3461 -56.8716 -57.3461 -3279.6 -37.6736 -56.8716 -37.6736 -1512.72 GPRESSURE: 3887 -3264.36 -58.544 -58.213 -57.0034 -3285.07 -35.7075 -58.0858 -36.2987 -1520.21 ENERGY: 3887 2624.8644 3639.3952 5648.0492 6.6822 -92569.2188 3185.1388 0.0000 0.0000 0.0000 -77465.0891 0.0000 -77465.0891 -77465.0891 0.0000 -2684.5176 -2689.8830 369451.9076 -2684.5176 -2689.8830 LINE MINIMIZER BRACKET: DX 3.89618e-05 4.32908e-07 DU -0.0151792 1.60977e-05 DUDX -123.008 -4.95432 -3.64191 PRESSURE: 3888 -3261.23 -57.3465 -56.8712 -57.3465 -3279.6 -37.6743 -56.8712 -37.6743 -1512.72 GPRESSURE: 3888 -3264.36 -58.5449 -58.2127 -57.0037 -3285.07 -35.7085 -58.0861 -36.2995 -1520.21 ENERGY: 3888 2624.8645 3639.3955 5648.0492 6.6822 -92569.2192 3185.1386 0.0000 0.0000 0.0000 -77465.0891 0.0000 -77465.0891 -77465.0891 0.0000 -2684.5163 -2689.8825 369451.9076 -2684.5163 -2689.8825 LINE MINIMIZER REDUCING GRADIENT FROM 3000.91 TO 3.00091 PRESSURE: 3889 -3267.71 -59.24 -58.3173 -59.24 -3290.14 -38.9526 -58.3173 -38.9526 -1523.5 GPRESSURE: 3889 -3264.49 -60.0521 -58.2589 -59.1504 -3287.12 -37.7135 -58.0684 -37.9144 -1524.75 ENERGY: 3889 2626.7885 3638.5086 5648.0528 6.6913 -92572.3196 3185.7421 0.0000 0.0000 0.0000 -77466.5363 0.0000 -77466.5363 -77466.5363 0.0000 -2693.7857 -2692.1211 369451.9076 -2693.7857 -2692.1211 PRESSURE: 3890 -3274.84 -61.1756 -59.8147 -61.1756 -3301.5 -40.2162 -59.8147 -40.2162 -1535 GPRESSURE: 3890 -3264.61 -61.6161 -58.3075 -61.3611 -3289.37 -39.6911 -58.0567 -39.4957 -1529.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890 2629.6709 3637.9236 5648.0648 6.7064 -92575.4424 3186.3844 0.0000 0.0000 0.0000 -77466.6923 0.0000 -77466.6923 -77466.6923 0.0000 -2703.7791 -2694.4725 369451.9076 -2703.7791 -2694.4725 PRESSURE: 3891 -3291.43 -64.9194 -62.8361 -64.9194 -3326.12 -42.7435 -62.8361 -42.7435 -1559.99 GPRESSURE: 3891 -3265.27 -64.6539 -58.2754 -65.7178 -3293.96 -43.6198 -57.9137 -42.6159 -1539.04 ENERGY: 3891 2638.3196 3637.6603 5648.1139 6.7544 -92581.6735 3187.7924 0.0000 0.0000 0.0000 -77463.0328 0.0000 -77463.0328 -77463.0328 0.0000 -2725.8484 -2699.4235 369451.9076 -2725.8484 -2699.4235 LINE MINIMIZER BRACKET: DX 0.000705507 0.00141101 DU -0.156044 3.65949 DUDX -1144.46 716.889 4461.52 PRESSURE: 3892 -3272.02 -60.415 -59.2374 -60.415 -3297.05 -39.7619 -59.2374 -39.7619 -1530.52 GPRESSURE: 3892 -3264.54 -60.9967 -58.2913 -60.493 -3288.47 -38.9659 -58.0602 -38.9213 -1527.62 ENERGY: 3892 2628.4562 3638.1115 5648.0592 6.6999 -92574.2325 3186.1343 0.0000 0.0000 0.0000 -77466.7713 0.0000 -77466.7713 -77466.7713 0.0000 -2699.8605 -2693.5464 369451.9076 -2699.8605 -2693.5464 LINE MINIMIZER BRACKET: DX 0.000435927 0.000269581 DU -0.235059 0.079015 DUDX -1144.46 4.92091 716.889 PRESSURE: 3893 -3271.58 -60.3082 -59.1404 -60.3082 -3296.35 -39.6804 -59.1404 -39.6804 -1529.8 GPRESSURE: 3893 -3264.54 -60.9121 -58.2839 -60.3689 -3288.34 -38.8401 -58.0568 -38.82 -1527.33 ENERGY: 3893 2628.2730 3638.1460 5648.0584 6.6990 -92574.0416 3186.0944 0.0000 0.0000 0.0000 -77466.7708 0.0000 -77466.7708 -77466.7708 0.0000 -2699.2414 -2693.4029 369451.9076 -2699.2414 -2693.4029 LINE MINIMIZER BRACKET: DX 4.35927e-05 0.000269581 DU -0.000537795 0.079015 DUDX -110.07 4.92091 716.889 PRESSURE: 3894 -3271.95 -60.4 -59.22 -60.4 -3296.95 -39.7531 -59.22 -39.7531 -1530.41 GPRESSURE: 3894 -3264.54 -60.9845 -58.2864 -60.4758 -3288.45 -38.951 -58.0564 -38.9099 -1527.58 ENERGY: 3894 2628.4299 3638.1164 5648.0591 6.6998 -92574.2030 3186.1286 0.0000 0.0000 0.0000 -77466.7693 0.0000 -77466.7693 -77466.7693 0.0000 -2699.7697 -2693.5233 369451.9076 -2699.7697 -2693.5233 LINE MINIMIZER BRACKET: DX 6.21506e-06 0.000269581 DU -0.00206598 0.079015 DUDX -11.4527 4.92091 716.889 PRESSURE: 3895 -3272.01 -60.4142 -59.2359 -60.4142 -3297.04 -39.7611 -59.2359 -39.7611 -1530.51 GPRESSURE: 3895 -3264.54 -60.9962 -58.291 -60.4918 -3288.47 -38.9645 -58.06 -38.9202 -1527.62 ENERGY: 3895 2628.4536 3638.1120 5648.0592 6.6999 -92574.2292 3186.1337 0.0000 0.0000 0.0000 -77466.7707 0.0000 -77466.7707 -77466.7707 0.0000 -2699.8510 -2693.5437 369451.9076 -2699.8510 -2693.5437 LINE MINIMIZER BRACKET: DX 6.21506e-07 0.000269581 DU -0.000580133 0.079015 DUDX 3.27986 4.92091 716.889 PRESSURE: 3896 -3272.02 -60.415 -59.2374 -60.415 -3297.05 -39.7619 -59.2374 -39.7619 -1530.52 GPRESSURE: 3896 -3264.54 -60.9967 -58.2913 -60.493 -3288.47 -38.9659 -58.0602 -38.9213 -1527.62 ENERGY: 3896 2628.4562 3638.1115 5648.0592 6.6999 -92574.2325 3186.1343 0.0000 0.0000 0.0000 -77466.7713 0.0000 -77466.7713 -77466.7713 0.0000 -2699.8605 -2693.5464 369451.9076 -2699.8605 -2693.5464 LINE MINIMIZER REDUCING GRADIENT FROM 2917.38 TO 2.91738 PRESSURE: 3897 -3275.38 -59.6937 -59.1443 -59.6937 -3304.08 -40.0217 -59.1443 -40.0217 -1532.75 GPRESSURE: 3897 -3263.05 -59.5645 -57.8796 -59.5555 -3289.86 -39.9788 -57.9345 -39.5223 -1525.26 ENERGY: 3897 2630.3559 3637.1059 5648.0675 6.7125 -92576.7761 3186.4282 0.0000 0.0000 0.0000 -77468.1062 0.0000 -77468.1062 -77468.1062 0.0000 -2704.0706 -2692.7251 369451.9076 -2704.0706 -2692.7251 PRESSURE: 3898 -3279.6 -58.888 -59.1099 -58.888 -3311.95 -40.3317 -59.1099 -40.3317 -1535.62 GPRESSURE: 3898 -3261.79 -58.0587 -57.4756 -58.5535 -3291.49 -41.0326 -57.8137 -40.1554 -1522.97 ENERGY: 3898 2633.2372 3636.4168 5648.0836 6.7285 -92579.3980 3186.7625 0.0000 0.0000 0.0000 -77468.1694 0.0000 -77468.1694 -77468.1694 0.0000 -2709.0556 -2692.0841 369451.9076 -2709.0556 -2692.0841 PRESSURE: 3899 -3290.08 -57.1074 -59.1961 -57.1074 -3329.64 -41.0683 -59.1961 -41.0683 -1543.12 GPRESSURE: 3899 -3259.44 -54.9061 -56.6462 -56.4131 -3294.9 -43.2282 -57.5616 -41.4825 -1518.46 ENERGY: 3899 2641.9479 3635.9890 5648.1392 6.7710 -92584.4949 3187.5596 0.0000 0.0000 0.0000 -77464.0882 0.0000 -77464.0882 -77464.0882 0.0000 -2720.9474 -2690.9341 369451.9076 -2720.9474 -2690.9341 LINE MINIMIZER BRACKET: DX 0.000702094 0.00140419 DU -0.0632035 4.08121 DUDX -995.365 930.196 4796.98 PRESSURE: 3900 -3277.56 -59.2552 -59.1224 -59.2552 -3308.3 -40.1921 -59.1224 -40.1921 -1534.21 GPRESSURE: 3900 -3262.32 -58.7432 -57.6651 -59.0079 -3290.77 -40.5556 -57.8719 -39.8706 -1523.98 TIMING: 3900 CPU: 542.202, 0.138231/step Wall: 542.202, 0.138231/step, 0.00383975 hours remaining, 2583.539062 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: 3900 2631.8020 3636.6917 5648.0753 6.7207 -92578.1952 3186.6050 0.0000 0.0000 0.0000 -77468.3006 0.0000 -77468.3006 -77468.3006 0.0000 -2706.6893 -2692.3565 369451.9076 -2706.6893 -2692.3565 LINE MINIMIZER BRACKET: DX 0.000382022 0.000320072 DU -0.194439 0.131235 DUDX -995.365 51.8147 930.196 PRESSURE: 3901 -3277.33 -59.3018 -59.1329 -59.3018 -3307.86 -40.1831 -59.1329 -40.1831 -1534.05 GPRESSURE: 3901 -3262.39 -58.8275 -57.6961 -59.0647 -3290.67 -40.5058 -57.8863 -39.8437 -1524.1 ENERGY: 3901 2631.6443 3636.7289 5648.0744 6.7199 -92578.0497 3186.5868 0.0000 0.0000 0.0000 -77468.2955 0.0000 -77468.2955 -77468.2955 0.0000 -2706.4144 -2692.3885 369451.9076 -2706.4144 -2692.3885 LINE MINIMIZER BRACKET: DX 3.82022e-05 0.000320072 DU -0.00511324 0.131235 DUDX -53.0124 51.8147 930.196 PRESSURE: 3902 -3277.52 -59.2619 -59.1223 -59.2619 -3308.23 -40.1913 -59.1223 -40.1913 -1534.19 GPRESSURE: 3902 -3262.33 -58.755 -57.6678 -59.0162 -3290.75 -40.5491 -57.8723 -39.8674 -1524 ENERGY: 3902 2631.7798 3636.6968 5648.0751 6.7206 -92578.1722 3186.6024 0.0000 0.0000 0.0000 -77468.2974 0.0000 -77468.2974 -77468.2974 0.0000 -2706.6479 -2692.3583 369451.9076 -2706.6479 -2692.3583 LINE MINIMIZER BRACKET: DX 5.33078e-06 0.000320072 DU -0.00319934 0.131235 DUDX 37.1905 51.8147 930.196 PRESSURE: 3903 -3277.56 -59.2552 -59.1224 -59.2552 -3308.3 -40.1921 -59.1224 -40.1921 -1534.21 GPRESSURE: 3903 -3262.32 -58.7432 -57.6651 -59.0079 -3290.77 -40.5556 -57.8719 -39.8706 -1523.98 ENERGY: 3903 2631.8020 3636.6917 5648.0753 6.7207 -92578.1952 3186.6050 0.0000 0.0000 0.0000 -77468.3006 0.0000 -77468.3006 -77468.3006 0.0000 -2706.6893 -2692.3565 369451.9076 -2706.6893 -2692.3565 LINE MINIMIZER REDUCING GRADIENT FROM 2945.03 TO 2.94503 PRESSURE: 3904 -3275.05 -59.6465 -58.7787 -59.6465 -3302.06 -39.7633 -58.7787 -39.7633 -1527.78 GPRESSURE: 3904 -3263.44 -57.5659 -58.1994 -58.83 -3287.91 -40.5446 -59.1284 -39.7684 -1520.41 ENERGY: 3904 2630.7487 3635.9052 5648.0800 6.7235 -92577.8812 3186.7759 0.0000 0.0000 0.0000 -77469.6479 0.0000 -77469.6479 -77469.6479 0.0000 -2701.6296 -2690.5862 369451.9076 -2701.6296 -2690.5862 PRESSURE: 3905 -3273.2 -60.0042 -58.4737 -60.0042 -3296.5 -39.4416 -58.4737 -39.4416 -1521.95 GPRESSURE: 3905 -3264.58 -56.3584 -58.7011 -58.6229 -3285.12 -40.6287 -60.3587 -39.7601 -1516.86 ENERGY: 3905 2630.7136 3635.4556 5648.0915 6.7276 -92577.5020 3186.9934 0.0000 0.0000 0.0000 -77469.5204 0.0000 -77469.5204 -77469.5204 0.0000 -2697.2176 -2688.8533 369451.9076 -2697.2176 -2688.8533 LINE MINIMIZER BRACKET: DX 0.000683285 0.000683285 DU -1.3473 0.127592 DUDX -2945.03 -883.453 1181.06 PRESSURE: 3906 -3274.2 -59.7751 -58.6726 -59.7751 -3299.71 -39.6313 -58.6726 -39.6313 -1525.31 GPRESSURE: 3906 -3263.9 -57.0471 -58.4363 -58.7261 -3286.77 -40.5834 -59.6641 -39.7654 -1518.95 ENERGY: 3906 2630.6108 3635.6788 5648.0839 6.7251 -92577.7401 3186.8599 0.0000 0.0000 0.0000 -77469.7816 0.0000 -77469.7816 -77469.7816 0.0000 -2699.7379 -2689.8744 369451.9076 -2699.7379 -2689.8744 LINE MINIMIZER BRACKET: DX 0.00028203 0.000401254 DU -0.133687 0.261279 DUDX -883.453 -31.8456 1181.06 PRESSURE: 3907 -3274.1 -59.8044 -58.6508 -59.8044 -3299.37 -39.6242 -58.6508 -39.6242 -1524.95 GPRESSURE: 3907 -3263.98 -56.9847 -58.4622 -58.7226 -3286.6 -40.5995 -59.7323 -39.7768 -1518.73 ENERGY: 3907 2630.6053 3635.6512 5648.0846 6.7253 -92577.7165 3186.8725 0.0000 0.0000 0.0000 -77469.7776 0.0000 -77469.7776 -77469.7776 0.0000 -2699.4751 -2689.7715 369451.9076 -2699.4751 -2689.7715 LINE MINIMIZER BRACKET: DX 0.00028203 4.01254e-05 DU -0.133687 0.00398451 DUDX -883.453 -31.8456 89.4289 PRESSURE: 3908 -3274.2 -59.7804 -58.6649 -59.7804 -3299.67 -39.6292 -58.6649 -39.6292 -1525.27 GPRESSURE: 3908 -3263.92 -57.0411 -58.4341 -58.7273 -3286.75 -40.5842 -59.6671 -39.7657 -1518.93 ENERGY: 3908 2630.6099 3635.6754 5648.0840 6.7251 -92577.7423 3186.8614 0.0000 0.0000 0.0000 -77469.7865 0.0000 -77469.7865 -77469.7865 0.0000 -2699.7112 -2689.8671 369451.9076 -2699.7112 -2689.8671 LINE MINIMIZER BRACKET: DX 4.8717e-06 3.52537e-05 DU -0.00484579 0.0088303 DUDX -31.8456 -17.132 89.4289 PRESSURE: 3909 -3274.19 -59.7844 -58.6647 -59.7844 -3299.64 -39.6291 -58.6647 -39.6291 -1525.23 GPRESSURE: 3909 -3263.93 -57.037 -58.438 -58.7285 -3286.74 -40.5862 -59.675 -39.7669 -1518.9 ENERGY: 3909 2630.6094 3635.6729 5648.0841 6.7251 -92577.7392 3186.8625 0.0000 0.0000 0.0000 -77469.7853 0.0000 -77469.7853 -77469.7853 0.0000 -2699.6870 -2689.8569 369451.9076 -2699.6870 -2689.8569 LINE MINIMIZER BRACKET: DX 4.8717e-06 3.52537e-06 DU -0.00484579 0.00121662 DUDX -31.8456 -17.132 -6.44675 PRESSURE: 3910 -3274.2 -59.7804 -58.6649 -59.7804 -3299.67 -39.6292 -58.6649 -39.6292 -1525.27 GPRESSURE: 3910 -3263.92 -57.0411 -58.4341 -58.7273 -3286.75 -40.5842 -59.6671 -39.7657 -1518.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910 2630.6099 3635.6754 5648.0840 6.7251 -92577.7423 3186.8614 0.0000 0.0000 0.0000 -77469.7865 0.0000 -77469.7865 -77469.7865 0.0000 -2699.7112 -2689.8671 369451.9076 -2699.7112 -2689.8671 LINE MINIMIZER REDUCING GRADIENT FROM 2457.42 TO 2.45742 PRESSURE: 3911 -3268.11 -59.4974 -58.1779 -59.4974 -3294.7 -39.4075 -58.1779 -39.4075 -1521.6 GPRESSURE: 3911 -3261.6 -56.3201 -57.9101 -58.3226 -3285.88 -40.6224 -59.5435 -39.6146 -1517.69 ENERGY: 3911 2629.4139 3635.4786 5648.0836 6.7186 -92577.3711 3187.1605 0.0000 0.0000 0.0000 -77470.5159 0.0000 -77470.5159 -77470.5159 0.0000 -2694.8001 -2688.3881 369451.9076 -2694.8001 -2688.3881 PRESSURE: 3912 -3262.16 -59.1751 -57.6769 -59.1751 -3289.93 -39.1506 -57.6769 -39.1506 -1518.12 GPRESSURE: 3912 -3259.29 -55.5607 -57.3637 -57.8801 -3285.07 -40.6231 -59.3921 -39.4246 -1516.51 ENERGY: 3912 2628.3909 3635.3442 5648.0848 6.7131 -92577.0393 3187.4689 0.0000 0.0000 0.0000 -77471.0375 0.0000 -77471.0375 -77471.0375 0.0000 -2690.0713 -2686.9598 369451.9076 -2690.0713 -2686.9598 PRESSURE: 3913 -3250.68 -58.5126 -56.7244 -58.5126 -3280.86 -38.7168 -56.7244 -38.7168 -1511.48 GPRESSURE: 3913 -3254.7 -54.0274 -56.2759 -56.9904 -3283.51 -40.706 -59.0992 -39.1101 -1514.12 ENERGY: 3913 2626.8642 3635.2626 5648.0921 6.7048 -92576.3454 3188.1145 0.0000 0.0000 0.0000 -77471.3072 0.0000 -77471.3072 -77471.3072 0.0000 -2681.0040 -2684.1084 369451.9076 -2681.0040 -2684.1084 PRESSURE: 3914 -3229.64 -57.221 -54.8781 -57.221 -3264.58 -37.8984 -54.8781 -37.8984 -1500.02 GPRESSURE: 3914 -3245.84 -50.9997 -53.9925 -55.2639 -3280.67 -40.8883 -58.4167 -38.4981 -1509.67 ENERGY: 3914 2625.8914 3635.8477 5648.1266 6.6989 -92575.1378 3189.5261 0.0000 0.0000 0.0000 -77469.0471 0.0000 -77469.0471 -77469.0471 0.0000 -2664.7449 -2678.7269 369451.9076 -2664.7449 -2678.7269 LINE MINIMIZER BRACKET: DX 0.00074468 0.00148936 DU -0.269685 2.26012 DUDX -1131.17 197.637 2866.65 PRESSURE: 3915 -3252.68 -58.6392 -56.8986 -58.6392 -3282.45 -38.7944 -56.8986 -38.7944 -1512.59 GPRESSURE: 3915 -3255.52 -54.3071 -56.478 -57.1561 -3283.82 -40.6918 -59.161 -39.1672 -1514.51 ENERGY: 3915 2627.0833 3635.2588 5648.0904 6.7060 -92576.4771 3187.9977 0.0000 0.0000 0.0000 -77471.3409 0.0000 -77471.3409 -77471.3409 0.0000 -2682.5734 -2684.6176 369451.9076 -2682.5734 -2684.6176 LINE MINIMIZER BRACKET: DX 0.000613223 0.000131457 DU -0.303372 0.033687 DUDX -1131.17 -37.2076 197.637 PRESSURE: 3916 -3252.48 -58.6265 -56.8754 -58.6265 -3282.28 -38.7866 -56.8754 -38.7866 -1512.48 GPRESSURE: 3916 -3255.44 -54.2789 -56.4521 -57.1395 -3283.78 -40.693 -59.1491 -39.1609 -1514.47 ENERGY: 3916 2627.0604 3635.2589 5648.0905 6.7059 -92576.4613 3188.0094 0.0000 0.0000 0.0000 -77471.3363 0.0000 -77471.3363 -77471.3363 0.0000 -2682.4130 -2684.5640 369451.9076 -2682.4130 -2684.5640 LINE MINIMIZER BRACKET: DX 0.000613223 1.31457e-05 DU -0.303372 0.00458021 DUDX -1131.17 -37.2076 -13.7144 PRESSURE: 3917 -3252.68 -58.6392 -56.8986 -58.6392 -3282.45 -38.7944 -56.8986 -38.7944 -1512.59 GPRESSURE: 3917 -3255.52 -54.3071 -56.478 -57.1561 -3283.82 -40.6918 -59.161 -39.1672 -1514.51 ENERGY: 3917 2627.0833 3635.2588 5648.0904 6.7060 -92576.4771 3187.9977 0.0000 0.0000 0.0000 -77471.3409 0.0000 -77471.3409 -77471.3409 0.0000 -2682.5734 -2684.6176 369451.9076 -2682.5734 -2684.6176 LINE MINIMIZER REDUCING GRADIENT FROM 2287.44 TO 2.28744 PRESSURE: 3918 -3253.4 -58.8248 -57.6682 -58.8248 -3281.81 -38.8282 -57.6682 -38.8282 -1513.28 GPRESSURE: 3918 -3255.18 -55.5479 -57.283 -57.2189 -3283.76 -41.2488 -59.1282 -39.4006 -1512.93 ENERGY: 3918 2628.0372 3636.5741 5648.0981 6.7000 -92580.7565 3188.7036 0.0000 0.0000 0.0000 -77472.6435 0.0000 -77472.6435 -77472.6435 0.0000 -2682.8305 -2683.9540 369451.9076 -2682.8305 -2683.9540 PRESSURE: 3919 -3254.72 -59.0352 -58.4892 -59.0352 -3281.74 -38.8164 -58.4892 -38.8164 -1514.39 GPRESSURE: 3919 -3254.95 -56.8179 -58.0922 -57.3161 -3283.78 -41.7522 -59.0975 -39.5772 -1511.32 ENERGY: 3919 2629.5791 3638.1034 5648.1119 6.6994 -92585.0627 3189.4428 0.0000 0.0000 0.0000 -77473.1261 0.0000 -77473.1261 -77473.1261 0.0000 -2683.6145 -2683.3501 369451.9076 -2683.6145 -2683.3501 PRESSURE: 3920 -3258.8 -59.4773 -60.2765 -59.4773 -3283.1 -38.779 -60.2765 -38.779 -1518.07 GPRESSURE: 3920 -3254.53 -59.4206 -59.7091 -57.569 -3283.91 -42.7454 -59.0434 -39.8946 -1508.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920 2634.4322 3641.8033 5648.1579 6.7140 -92593.6546 3191.0262 0.0000 0.0000 0.0000 -77471.5209 0.0000 -77471.5209 -77471.5209 0.0000 -2686.6557 -2682.2310 369451.9076 -2686.6557 -2682.2310 LINE MINIMIZER BRACKET: DX 0.000757111 0.00151422 DU -0.482632 1.6052 DUDX -1178.81 -67.4325 2167.83 PRESSURE: 3921 -3255.01 -59.0688 -58.6479 -59.0688 -3281.8 -38.8145 -58.6479 -38.8145 -1514.67 GPRESSURE: 3921 -3254.88 -57.0654 -58.2433 -57.3271 -3283.81 -41.8552 -59.0791 -39.613 -1511.01 ENERGY: 3921 2629.9582 3638.4349 5648.1154 6.6999 -92585.9227 3189.5947 0.0000 0.0000 0.0000 -77473.1196 0.0000 -77473.1196 -77473.1196 0.0000 -2683.8299 -2683.2330 369451.9076 -2683.8299 -2683.2330 LINE MINIMIZER BRACKET: DX 0.000757111 0.000151422 DU -0.482632 0.00651802 DUDX -1178.81 -67.4325 155.306 PRESSURE: 3922 -3254.8 -59.0483 -58.5396 -59.0483 -3281.75 -38.8164 -58.5396 -38.8164 -1514.47 GPRESSURE: 3922 -3254.92 -56.8962 -58.1403 -57.3217 -3283.78 -41.7845 -59.0938 -39.5887 -1511.22 ENERGY: 3922 2629.6923 3638.2037 5648.1130 6.6995 -92585.3184 3189.4890 0.0000 0.0000 0.0000 -77473.1210 0.0000 -77473.1210 -77473.1210 0.0000 -2683.6711 -2683.3075 369451.9076 -2683.6711 -2683.3075 LINE MINIMIZER BRACKET: DX 0.000757111 4.62119e-05 DU -0.482632 0.00513349 DUDX -1178.81 -67.4325 0.524137 LINE MINIMIZER REDUCING GRADIENT FROM 2878.28 TO 2.87828 PRESSURE: 3923 -3252.94 -55.0179 -58.3366 -55.0179 -3275.91 -38.4851 -58.3366 -38.4851 -1507.7 GPRESSURE: 3923 -3254.53 -54.3473 -58.9715 -53.739 -3279.83 -41.1562 -59.4184 -39.1538 -1506.5 ENERGY: 3923 2629.6933 3639.4174 5648.1102 6.7020 -92588.0269 3189.8266 0.0000 0.0000 0.0000 -77474.2775 0.0000 -77474.2775 -77474.2775 0.0000 -2678.8501 -2680.2871 369451.9076 -2678.8501 -2680.2871 PRESSURE: 3924 -3251.93 -50.9532 -58.1661 -50.9532 -3270.95 -38.1843 -58.1661 -38.1843 -1501.68 GPRESSURE: 3924 -3254.41 -51.7838 -59.7789 -50.1473 -3276.16 -40.5504 -59.7142 -38.7434 -1502 ENERGY: 3924 2630.6933 3640.9122 5648.1137 6.7068 -92590.8974 3190.2102 0.0000 0.0000 0.0000 -77474.2611 0.0000 -77474.2611 -77474.2611 0.0000 -2674.8541 -2677.5227 369451.9076 -2674.8541 -2677.5227 LINE MINIMIZER BRACKET: DX 0.000659279 0.000659279 DU -1.15653 0.0163514 DUDX -2878.28 -872.875 1137.45 PRESSURE: 3925 -3252.36 -53.0515 -58.247 -53.0515 -3273.44 -38.325 -58.247 -38.325 -1504.72 GPRESSURE: 3925 -3254.46 -53.1098 -59.3648 -52.002 -3278.06 -40.8463 -59.5635 -38.9411 -1504.32 ENERGY: 3925 2630.0546 3640.1091 5648.1111 6.7040 -92589.4362 3190.0072 0.0000 0.0000 0.0000 -77474.4501 0.0000 -77474.4501 -77474.4501 0.0000 -2676.8397 -2678.9459 369451.9076 -2676.8397 -2678.9459 LINE MINIMIZER BRACKET: DX 0.000320532 0.000338747 DU -0.17264 0.188991 DUDX -872.875 103.693 1137.45 PRESSURE: 3926 -3252.43 -53.2506 -58.2458 -53.2506 -3273.67 -38.34 -58.2458 -38.34 -1505 GPRESSURE: 3926 -3254.48 -53.2361 -59.3158 -52.1785 -3278.22 -40.8758 -59.5404 -38.9605 -1504.54 ENERGY: 3926 2630.0078 3640.0369 5648.1110 6.7038 -92589.2943 3189.9887 0.0000 0.0000 0.0000 -77474.4461 0.0000 -77474.4461 -77474.4461 0.0000 -2677.0328 -2679.0780 369451.9076 -2677.0328 -2679.0780 LINE MINIMIZER BRACKET: DX 3.20532e-05 0.000338747 DU -0.00402661 0.188991 DUDX 5.95676 103.693 1137.45 PRESSURE: 3927 -3252.36 -53.0515 -58.247 -53.0515 -3273.44 -38.325 -58.247 -38.325 -1504.72 GPRESSURE: 3927 -3254.46 -53.1098 -59.3648 -52.002 -3278.06 -40.8463 -59.5635 -38.9411 -1504.32 ENERGY: 3927 2630.0546 3640.1091 5648.1111 6.7040 -92589.4362 3190.0072 0.0000 0.0000 0.0000 -77474.4501 0.0000 -77474.4501 -77474.4501 0.0000 -2676.8397 -2678.9459 369451.9076 -2676.8397 -2678.9459 LINE MINIMIZER REDUCING GRADIENT FROM 2999.75 TO 2.99975 PRESSURE: 3928 -3249.22 -53.246 -57.7503 -53.246 -3271.13 -38.8941 -57.7503 -38.8941 -1502.87 GPRESSURE: 3928 -3254.38 -53.9044 -59.1111 -52.4812 -3278.09 -40.9473 -59.4833 -39.3145 -1505.67 ENERGY: 3928 2628.9188 3640.3253 5648.1151 6.7064 -92589.4353 3190.1060 0.0000 0.0000 0.0000 -77475.2636 0.0000 -77475.2636 -77475.2636 0.0000 -2674.4086 -2679.3807 369451.9076 -2674.4086 -2679.3807 PRESSURE: 3929 -3246.25 -53.3766 -57.2327 -53.3766 -3269.06 -39.4977 -57.2327 -39.4977 -1501.17 GPRESSURE: 3929 -3254.3 -54.6365 -58.8212 -52.9006 -3278.2 -41.0808 -59.3665 -39.7161 -1507.01 ENERGY: 3929 2627.9926 3640.6153 5648.1208 6.7092 -92589.4429 3190.2163 0.0000 0.0000 0.0000 -77475.7887 0.0000 -77475.7887 -77475.7887 0.0000 -2672.1574 -2679.8391 369451.9076 -2672.1574 -2679.8391 PRESSURE: 3930 -3240.83 -53.7862 -56.3068 -53.7862 -3265.31 -40.7146 -56.3068 -40.7146 -1498.26 GPRESSURE: 3930 -3254.2 -56.2581 -58.3001 -53.9028 -3278.35 -41.3487 -59.2027 -40.5175 -1509.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930 2626.7688 3641.4164 5648.1378 6.7157 -92589.4262 3190.4725 0.0000 0.0000 0.0000 -77475.9149 0.0000 -77475.9149 -77475.9149 0.0000 -2668.1340 -2680.7633 369451.9076 -2668.1340 -2680.7633 PRESSURE: 3931 -3232.16 -54.5315 -54.5848 -54.5315 -3259.99 -43.0134 -54.5848 -43.0134 -1494.44 GPRESSURE: 3931 -3254.25 -59.4771 -57.1981 -55.8882 -3278.9 -41.7352 -58.82 -41.9488 -1515.37 ENERGY: 3931 2626.8433 3643.9035 5648.1934 6.7333 -92589.4525 3191.1352 0.0000 0.0000 0.0000 -77472.6437 0.0000 -77472.6437 -77472.6437 0.0000 -2662.1953 -2682.8382 369451.9076 -2662.1953 -2682.8382 LINE MINIMIZER BRACKET: DX 0.000631699 0.0012634 DU -0.126179 3.27115 DUDX -1141.96 721.163 4474.74 PRESSURE: 3932 -3242.87 -53.6511 -56.6506 -53.6511 -3266.71 -40.2342 -56.6506 -40.2342 -1499.34 GPRESSURE: 3932 -3254.24 -55.6452 -58.4946 -53.533 -3278.31 -41.24 -59.2547 -40.2012 -1508.68 ENERGY: 3932 2627.1481 3641.0676 5648.1303 6.7130 -92589.4434 3190.3664 0.0000 0.0000 0.0000 -77476.0180 0.0000 -77476.0180 -77476.0180 0.0000 -2669.6392 -2680.4064 369451.9076 -2669.6392 -2680.4064 LINE MINIMIZER BRACKET: DX 0.000384357 0.000247341 DU -0.229293 0.103114 DUDX -1141.96 -9.34798 721.163 PRESSURE: 3933 -3242.66 -53.6674 -56.6147 -53.6674 -3266.57 -40.2785 -56.6147 -40.2785 -1499.23 GPRESSURE: 3933 -3254.23 -55.7093 -58.474 -53.5729 -3278.31 -41.2467 -59.2479 -40.2292 -1508.79 ENERGY: 3933 2627.1043 3641.1005 5648.1310 6.7133 -92589.4452 3190.3767 0.0000 0.0000 0.0000 -77476.0195 0.0000 -77476.0195 -77476.0195 0.0000 -2669.4876 -2680.4452 369451.9076 -2669.4876 -2680.4452 LINE MINIMIZER BRACKET: DX 2.47341e-05 0.000222607 DU -0.00145034 0.104564 DUDX -9.34798 63.6224 721.163 PRESSURE: 3934 -3242.72 -53.6647 -56.6237 -53.6647 -3266.62 -40.2651 -56.6237 -40.2651 -1499.26 GPRESSURE: 3934 -3254.24 -55.6944 -58.4788 -53.5642 -3278.32 -41.243 -59.2493 -40.22 -1508.76 ENERGY: 3934 2627.1156 3641.0919 5648.1308 6.7132 -92589.4497 3190.3740 0.0000 0.0000 0.0000 -77476.0242 0.0000 -77476.0242 -77476.0242 0.0000 -2669.5321 -2680.4403 369451.9076 -2669.5321 -2680.4403 LINE MINIMIZER BRACKET: DX 1.82984e-05 6.43568e-06 DU -0.00614266 0.00469233 DUDX -9.34798 44.6327 63.6224 PRESSURE: 3935 -3242.74 -53.663 -56.6268 -53.663 -3266.63 -40.262 -56.6268 -40.262 -1499.26 GPRESSURE: 3935 -3254.24 -55.689 -58.4808 -53.5609 -3278.32 -41.2428 -59.2502 -40.2183 -1508.75 ENERGY: 3935 2627.1188 3641.0894 5648.1308 6.7132 -92589.4492 3190.3733 0.0000 0.0000 0.0000 -77476.0237 0.0000 -77476.0237 -77476.0237 0.0000 -2669.5429 -2680.4370 369451.9076 -2669.5429 -2680.4370 LINE MINIMIZER BRACKET: DX 1.82984e-06 6.43568e-06 DU -0.000435246 0.00469233 DUDX 39.2318 44.6327 63.6224 PRESSURE: 3936 -3242.72 -53.6647 -56.6237 -53.6647 -3266.62 -40.2651 -56.6237 -40.2651 -1499.26 GPRESSURE: 3936 -3254.24 -55.6944 -58.4788 -53.5643 -3278.32 -41.243 -59.2493 -40.22 -1508.76 ENERGY: 3936 2627.1156 3641.0919 5648.1308 6.7132 -92589.4497 3190.3740 0.0000 0.0000 0.0000 -77476.0242 0.0000 -77476.0242 -77476.0242 0.0000 -2669.5321 -2680.4403 369451.9076 -2669.5321 -2680.4403 LINE MINIMIZER REDUCING GRADIENT FROM 2320.14 TO 2.32014 PRESSURE: 3937 -3243.73 -51.5726 -57.7962 -51.5726 -3267.26 -41.974 -57.7962 -41.974 -1498.64 GPRESSURE: 3937 -3253.68 -54.507 -57.8813 -51.6068 -3278.08 -42.4943 -58.7121 -41.8485 -1507.47 ENERGY: 3937 2626.0832 3640.8989 5648.1367 6.7124 -92589.7299 3190.7194 0.0000 0.0000 0.0000 -77477.1793 0.0000 -77477.1793 -77477.1793 0.0000 -2669.8759 -2679.7449 369451.9076 -2669.8759 -2679.7449 PRESSURE: 3938 -3245.3 -49.5146 -58.978 -49.5146 -3268.5 -43.7114 -58.978 -43.7114 -1498.58 GPRESSURE: 3938 -3253.2 -53.3616 -57.2576 -49.6964 -3277.93 -43.7784 -58.1476 -43.5019 -1506.28 ENERGY: 3938 2625.7776 3640.9351 5648.1489 6.7169 -92590.0512 3191.0991 0.0000 0.0000 0.0000 -77477.3735 0.0000 -77477.3735 -77477.3735 0.0000 -2670.7937 -2679.1402 369451.9076 -2670.7937 -2679.1402 PRESSURE: 3939 -3249.99 -45.5091 -61.4434 -45.5091 -3272.58 -47.151 -61.4434 -47.151 -1499.93 GPRESSURE: 3939 -3252.3 -51.2236 -56.0134 -46.0136 -3277.77 -46.3322 -57.0249 -46.7639 -1503.98 ENERGY: 3939 2627.3505 3641.6954 5648.1924 6.7421 -92590.6417 3191.9681 0.0000 0.0000 0.0000 -77474.6932 0.0000 -77474.6932 -77474.6932 0.0000 -2674.1657 -2678.0164 369451.9076 -2674.1657 -2678.0164 LINE MINIMIZER BRACKET: DX 0.000716683 0.00143337 DU -0.194196 2.68031 DUDX -936.32 450.797 3239.77 PRESSURE: 3940 -3244.73 -50.1591 -58.6306 -50.1591 -3268.06 -43.1682 -58.6306 -43.1682 -1498.53 GPRESSURE: 3940 -3253.32 -53.7207 -57.4778 -50.2928 -3277.98 -43.3773 -58.3476 -42.984 -1506.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940 2625.7950 3640.8991 5648.1444 6.7149 -92589.9414 3190.9768 0.0000 0.0000 0.0000 -77477.4112 0.0000 -77477.4112 -77477.4112 0.0000 -2670.4403 -2679.3132 369451.9076 -2670.4403 -2679.3132 LINE MINIMIZER BRACKET: DX 0.000492871 0.000223812 DU -0.23185 0.0376536 DUDX -936.32 17.1473 450.797 PRESSURE: 3941 -3244.62 -50.2971 -58.551 -50.2971 -3267.98 -43.0531 -58.551 -43.0531 -1498.53 GPRESSURE: 3941 -3253.36 -53.7957 -57.5224 -50.4208 -3278 -43.2928 -58.3887 -42.8753 -1506.73 ENERGY: 3941 2625.8083 3640.8942 5648.1435 6.7146 -92589.9264 3190.9503 0.0000 0.0000 0.0000 -77477.4154 0.0000 -77477.4154 -77477.4154 0.0000 -2670.3789 -2679.3618 369451.9076 -2670.3789 -2679.3618 LINE MINIMIZER BRACKET: DX 0.000443584 4.92871e-05 DU -0.236091 0.00424095 DUDX -936.32 -78.3197 17.1473 PRESSURE: 3942 -3244.65 -50.2609 -58.5726 -50.2609 -3267.99 -43.0798 -58.5726 -43.0798 -1498.54 GPRESSURE: 3942 -3253.36 -53.7745 -57.5143 -50.3869 -3277.99 -43.3124 -58.3819 -42.9003 -1506.71 ENERGY: 3942 2625.8048 3640.8953 5648.1437 6.7147 -92589.9316 3190.9566 0.0000 0.0000 0.0000 -77477.4165 0.0000 -77477.4165 -77477.4165 0.0000 -2670.3950 -2679.3521 369451.9076 -2670.3950 -2679.3521 LINE MINIMIZER BRACKET: DX 1.17426e-05 3.75445e-05 DU -0.00109285 0.0053338 DUDX -78.3197 -55.6053 17.1473 PRESSURE: 3943 -3244.66 -50.2501 -58.5847 -50.2501 -3268 -43.0883 -58.5847 -43.0883 -1498.54 GPRESSURE: 3943 -3253.35 -53.7704 -57.5129 -50.3771 -3277.99 -43.3176 -58.3812 -42.9084 -1506.71 ENERGY: 3943 2625.8033 3640.8958 5648.1438 6.7147 -92589.9339 3190.9594 0.0000 0.0000 0.0000 -77477.4168 0.0000 -77477.4168 -77477.4168 0.0000 -2670.4023 -2679.3475 369451.9076 -2670.4023 -2679.3475 LINE MINIMIZER BRACKET: DX 5.28067e-06 3.22639e-05 DU -0.000296301 0.0056301 DUDX -55.6053 -45.3608 17.1473 PRESSURE: 3944 -3244.67 -50.2451 -58.5915 -50.2451 -3268.02 -43.0964 -58.5915 -43.0964 -1498.54 GPRESSURE: 3944 -3253.35 -53.7695 -57.5116 -50.3728 -3277.99 -43.3238 -58.38 -42.9162 -1506.7 ENERGY: 3944 2625.8024 3640.8961 5648.1439 6.7147 -92589.9379 3190.9612 0.0000 0.0000 0.0000 -77477.4195 0.0000 -77477.4195 -77477.4195 0.0000 -2670.4095 -2679.3472 369451.9076 -2670.4095 -2679.3472 LINE MINIMIZER BRACKET: DX 3.32825e-06 2.89356e-05 DU -0.00273226 0.00836236 DUDX -45.3608 -38.9161 17.1473 PRESSURE: 3945 -3244.68 -50.2367 -58.596 -50.2367 -3268.02 -43.1029 -58.596 -43.1029 -1498.54 GPRESSURE: 3945 -3253.35 -53.7649 -57.5087 -50.365 -3277.99 -43.3285 -58.3771 -42.9224 -1506.69 ENERGY: 3945 2625.8016 3640.8964 5648.1440 6.7148 -92589.9391 3190.9627 0.0000 0.0000 0.0000 -77477.4197 0.0000 -77477.4197 -77477.4197 0.0000 -2670.4135 -2679.3447 369451.9076 -2670.4135 -2679.3447 LINE MINIMIZER BRACKET: DX 2.89356e-06 2.6042e-05 DU -0.000118171 0.00848053 DUDX -38.9161 -33.3133 17.1473 PRESSURE: 3946 -3244.68 -50.2269 -58.5976 -50.2269 -3268.02 -43.1101 -58.5976 -43.1101 -1498.54 GPRESSURE: 3946 -3253.34 -53.7584 -57.5038 -50.3558 -3277.99 -43.334 -58.3723 -42.9293 -1506.69 ENERGY: 3946 2625.8009 3640.8967 5648.1440 6.7148 -92589.9374 3190.9641 0.0000 0.0000 0.0000 -77477.4169 0.0000 -77477.4169 -77477.4169 0.0000 -2670.4140 -2679.3394 369451.9076 -2670.4140 -2679.3394 LINE MINIMIZER BRACKET: DX 2.89356e-06 2.6042e-06 DU -0.000118171 0.00272907 DUDX -38.9161 -33.3133 -28.2578 PRESSURE: 3947 -3244.68 -50.2367 -58.596 -50.2367 -3268.02 -43.1029 -58.596 -43.1029 -1498.54 GPRESSURE: 3947 -3253.35 -53.7649 -57.5087 -50.365 -3277.99 -43.3285 -58.3771 -42.9224 -1506.69 ENERGY: 3947 2625.8016 3640.8964 5648.1440 6.7148 -92589.9391 3190.9627 0.0000 0.0000 0.0000 -77477.4197 0.0000 -77477.4197 -77477.4197 0.0000 -2670.4135 -2679.3447 369451.9076 -2670.4135 -2679.3447 LINE MINIMIZER REDUCING GRADIENT FROM 2343.67 TO 2.34367 PRESSURE: 3948 -3260.36 -51.0072 -57.8579 -51.0072 -3277.45 -43.1109 -57.8579 -43.1109 -1506.74 GPRESSURE: 3948 -3258.34 -54.7909 -56.2208 -50.8796 -3279.7 -42.5932 -56.8136 -42.4522 -1508.29 ENERGY: 3948 2627.4536 3640.7209 5648.1376 6.7221 -92592.9405 3191.3650 0.0000 0.0000 0.0000 -77478.5412 0.0000 -77478.5412 -77478.5412 0.0000 -2681.5184 -2682.1104 369451.9076 -2681.5184 -2682.1104 PRESSURE: 3949 -3276.53 -51.7194 -57.1548 -51.7194 -3287.42 -43.0948 -57.1548 -43.0948 -1515.42 GPRESSURE: 3949 -3263.35 -55.7792 -54.9291 -51.3484 -3281.48 -41.845 -55.2482 -41.9558 -1509.91 ENERGY: 3949 2629.9197 3640.7675 5648.1365 6.7351 -92595.9124 3191.8043 0.0000 0.0000 0.0000 -77478.5494 0.0000 -77478.5494 -77478.5494 0.0000 -2693.1234 -2684.9164 369451.9076 -2693.1234 -2684.9164 PRESSURE: 3950 -3310.67 -53.0582 -55.812 -53.0582 -3309.24 -43.0556 -55.812 -43.0556 -1534.49 GPRESSURE: 3950 -3273.79 -57.7323 -52.3043 -52.2578 -3285.56 -40.3835 -52.0709 -40.984 -1513.5 TIMING: 3950 CPU: 549.129, 0.138531/step Wall: 549.129, 0.138531/step, 0.00192405 hours remaining, 2583.683594 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: 3950 2637.3017 3641.5277 5648.1498 6.7775 -92602.0569 3192.7994 0.0000 0.0000 0.0000 -77475.5008 0.0000 -77475.5008 -77475.5008 0.0000 -2718.1332 -2690.9520 369451.9076 -2718.1332 -2690.9520 LINE MINIMIZER BRACKET: DX 0.000706975 0.00141395 DU -0.00820224 3.04854 DUDX -821.382 705.427 3777.97 PRESSURE: 3951 -3268.49 -51.3995 -57.5237 -51.3995 -3282.42 -43.1002 -57.5237 -43.1002 -1511.09 GPRESSURE: 3951 -3260.86 -55.3217 -55.5901 -51.1443 -3280.57 -42.2107 -56.0475 -42.1959 -1509.11 ENERGY: 3951 2628.6048 3640.7168 5648.1364 6.7280 -92594.4371 3191.5835 0.0000 0.0000 0.0000 -77478.6676 0.0000 -77478.6676 -77478.6676 0.0000 -2687.3345 -2683.5129 369451.9076 -2687.3345 -2683.5129 LINE MINIMIZER BRACKET: DX 0.000359207 0.000347768 DU -0.126433 0.118231 DUDX -821.382 -46.2017 705.427 PRESSURE: 3952 -3269.28 -51.4325 -57.4805 -51.4325 -3282.91 -43.1034 -57.4805 -43.1034 -1511.52 GPRESSURE: 3952 -3261.1 -55.3683 -55.5176 -51.1655 -3280.66 -42.1777 -55.9619 -42.1756 -1509.19 ENERGY: 3952 2628.7274 3640.7195 5648.1364 6.7287 -92594.5828 3191.6052 0.0000 0.0000 0.0000 -77478.6657 0.0000 -77478.6657 -77478.6657 0.0000 -2687.9056 -2683.6506 369451.9076 -2687.9056 -2683.6506 LINE MINIMIZER BRACKET: DX 0.000359207 3.47768e-05 DU -0.126433 0.0018894 DUDX -821.382 -46.2017 28.915 PRESSURE: 3953 -3268.68 -51.4126 -57.514 -51.4126 -3282.54 -43.1017 -57.514 -43.1017 -1511.19 GPRESSURE: 3953 -3260.92 -55.338 -55.5734 -51.1547 -3280.59 -42.2037 -56.0281 -42.1918 -1509.13 ENERGY: 3953 2628.6328 3640.7174 5648.1364 6.7282 -92594.4736 3191.5885 0.0000 0.0000 0.0000 -77478.6704 0.0000 -77478.6704 -77478.6704 0.0000 -2687.4688 -2683.5478 369451.9076 -2687.4688 -2683.5478 LINE MINIMIZER BRACKET: DX 7.99128e-06 2.67855e-05 DU -0.00281331 0.00470271 DUDX -46.2017 -28.9307 28.915 PRESSURE: 3954 -3268.74 -51.4171 -57.5136 -51.4171 -3282.58 -43.1027 -57.5136 -43.1027 -1511.22 GPRESSURE: 3954 -3260.94 -55.3435 -55.5706 -51.1583 -3280.6 -42.2017 -56.0245 -42.191 -1509.13 ENERGY: 3954 2628.6422 3640.7176 5648.1364 6.7282 -92594.4850 3191.5901 0.0000 0.0000 0.0000 -77478.6705 0.0000 -77478.6705 -77478.6705 0.0000 -2687.5129 -2683.5585 369451.9076 -2687.5129 -2683.5585 LINE MINIMIZER BRACKET: DX 2.67855e-06 2.41069e-05 DU -6.9699e-05 0.00477241 DUDX -28.9307 -23.1417 28.915 PRESSURE: 3955 -3268.79 -51.4205 -57.5113 -51.4205 -3282.61 -43.1033 -57.5113 -43.1033 -1511.25 GPRESSURE: 3955 -3260.96 -55.3478 -55.5665 -51.161 -3280.6 -42.1998 -56.0194 -42.19 -1509.14 ENERGY: 3955 2628.6506 3640.7178 5648.1364 6.7283 -92594.4938 3191.5916 0.0000 0.0000 0.0000 -77478.6691 0.0000 -77478.6691 -77478.6691 0.0000 -2687.5512 -2683.5667 369451.9076 -2687.5512 -2683.5667 LINE MINIMIZER BRACKET: DX 2.67855e-06 2.41069e-06 DU -6.9699e-05 0.00138078 DUDX -28.9307 -23.1417 -17.9217 PRESSURE: 3956 -3268.74 -51.4171 -57.5136 -51.4171 -3282.58 -43.1027 -57.5136 -43.1027 -1511.22 GPRESSURE: 3956 -3260.94 -55.3436 -55.5706 -51.1583 -3280.6 -42.2017 -56.0245 -42.191 -1509.13 ENERGY: 3956 2628.6422 3640.7176 5648.1364 6.7282 -92594.4850 3191.5901 0.0000 0.0000 0.0000 -77478.6705 0.0000 -77478.6705 -77478.6705 0.0000 -2687.5129 -2683.5585 369451.9076 -2687.5129 -2683.5585 LINE MINIMIZER REDUCING GRADIENT FROM 2712.45 TO 2.71245 PRESSURE: 3957 -3277.1 -50.6476 -55.8889 -50.6476 -3292.14 -42.9352 -55.8889 -42.9352 -1520 GPRESSURE: 3957 -3261.84 -53.8531 -55.3489 -49.5069 -3283.03 -41.1796 -55.7316 -41.0967 -1513.06 ENERGY: 3957 2630.4176 3639.8759 5648.1215 6.7356 -92597.0824 3191.9910 0.0000 0.0000 0.0000 -77479.9407 0.0000 -77479.9407 -77479.9407 0.0000 -2696.4139 -2685.9805 369451.9076 -2696.4139 -2685.9805 PRESSURE: 3958 -3286.21 -49.9398 -54.3281 -49.9398 -3302.38 -42.7132 -54.3281 -42.7132 -1529.36 GPRESSURE: 3958 -3262.94 -52.4446 -55.1472 -47.9324 -3285.62 -40.1259 -55.4587 -39.9647 -1517.05 ENERGY: 3958 2632.8837 3639.2650 5648.1123 6.7455 -92599.7630 3192.4349 0.0000 0.0000 0.0000 -77480.3216 0.0000 -77480.3216 -77480.3216 0.0000 -2705.9868 -2688.5374 369451.9076 -2705.9868 -2688.5374 PRESSURE: 3959 -3306.12 -48.3631 -51.2895 -48.3631 -3324.56 -42.3474 -51.2895 -42.3474 -1549.6 GPRESSURE: 3959 -3265.18 -49.5238 -54.7227 -44.6862 -3290.89 -38.1578 -54.8932 -37.8143 -1524.93 ENERGY: 3959 2639.8981 3638.7361 5648.1109 6.7727 -92605.0067 3193.4584 0.0000 0.0000 0.0000 -77478.0306 0.0000 -77478.0306 -77478.0306 0.0000 -2726.7616 -2693.6643 369451.9076 -2726.7616 -2693.6643 LINE MINIMIZER BRACKET: DX 0.000647034 0.00129407 DU -0.380823 2.291 DUDX -1221.41 276.335 3297.75 PRESSURE: 3960 -3284.72 -50.0563 -54.5864 -50.0563 -3300.72 -42.7443 -54.5864 -42.7443 -1527.84 GPRESSURE: 3960 -3262.77 -52.6714 -55.1902 -48.1857 -3285.22 -40.2876 -55.5131 -40.14 -1516.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960 2632.4433 3639.3471 5648.1134 6.7438 -92599.3435 3192.3610 0.0000 0.0000 0.0000 -77480.3349 0.0000 -77480.3349 -77480.3349 0.0000 -2704.4274 -2688.1345 369451.9076 -2704.4274 -2688.1345 LINE MINIMIZER BRACKET: DX 0.000543671 0.000103363 DU -0.394185 0.0133621 DUDX -1221.41 36.5301 276.335 PRESSURE: 3961 -3283.93 -50.111 -54.7104 -50.111 -3299.84 -42.773 -54.7104 -42.773 -1527.03 GPRESSURE: 3961 -3262.67 -52.7844 -55.2004 -48.3111 -3284.99 -40.3861 -55.5295 -40.2441 -1516.08 ENERGY: 3961 2632.2188 3639.3926 5648.1140 6.7429 -92599.1105 3192.3226 0.0000 0.0000 0.0000 -77480.3196 0.0000 -77480.3196 -77480.3196 0.0000 -2703.6003 -2687.9101 369451.9076 -2703.6003 -2687.9101 LINE MINIMIZER BRACKET: DX 5.43671e-05 0.000103363 DU -0.0153387 0.0133621 DUDX -89.4731 36.5301 276.335 PRESSURE: 3962 -3284.65 -50.0647 -54.5991 -50.0647 -3300.64 -42.7454 -54.5991 -42.7454 -1527.76 GPRESSURE: 3962 -3262.76 -52.6854 -55.1918 -48.2011 -3285.2 -40.2956 -55.5152 -40.1485 -1516.39 ENERGY: 3962 2632.4207 3639.3516 5648.1135 6.7437 -92599.3245 3192.3572 0.0000 0.0000 0.0000 -77480.3379 0.0000 -77480.3379 -77480.3379 0.0000 -2704.3490 -2688.1164 369451.9076 -2704.3490 -2688.1164 LINE MINIMIZER BRACKET: DX 4.89304e-05 5.43671e-06 DU -0.0183398 0.00300106 DUDX -89.4731 23.9347 36.5301 PRESSURE: 3963 -3284.57 -50.0697 -54.6116 -50.0697 -3300.56 -42.7501 -54.6116 -42.7501 -1527.69 GPRESSURE: 3963 -3262.75 -52.6968 -55.1939 -48.2125 -3285.18 -40.3065 -55.5185 -40.1599 -1516.36 ENERGY: 3963 2632.4003 3639.3556 5648.1135 6.7436 -92599.3013 3192.3537 0.0000 0.0000 0.0000 -77480.3346 0.0000 -77480.3346 -77480.3346 0.0000 -2704.2721 -2688.0939 369451.9076 -2704.2721 -2688.0939 LINE MINIMIZER BRACKET: DX 4.89304e-06 5.43671e-06 DU -0.00332953 0.00300106 DUDX 12.5942 23.9347 36.5301 PRESSURE: 3964 -3284.65 -50.0647 -54.5991 -50.0647 -3300.64 -42.7454 -54.5991 -42.7454 -1527.76 GPRESSURE: 3964 -3262.76 -52.6854 -55.1918 -48.2011 -3285.2 -40.2956 -55.5152 -40.1485 -1516.39 ENERGY: 3964 2632.4207 3639.3516 5648.1135 6.7437 -92599.3245 3192.3572 0.0000 0.0000 0.0000 -77480.3379 0.0000 -77480.3379 -77480.3379 0.0000 -2704.3490 -2688.1164 369451.9076 -2704.3490 -2688.1164 LINE MINIMIZER REDUCING GRADIENT FROM 2704.2 TO 2.7042 PRESSURE: 3965 -3281.2 -50.5943 -52.9886 -50.5943 -3298.31 -40.8892 -52.9886 -40.8892 -1524.14 GPRESSURE: 3965 -3265.32 -52.4715 -53.8199 -48.3267 -3285.36 -38.7641 -54.363 -38.4376 -1515.81 ENERGY: 3965 2630.9326 3637.7723 5648.1126 6.7424 -92598.1871 3193.0506 0.0000 0.0000 0.0000 -77481.5765 0.0000 -77481.5765 -77481.5765 0.0000 -2701.2188 -2688.8297 369451.9076 -2701.2188 -2688.8297 PRESSURE: 3966 -3278.34 -51.0587 -51.4612 -51.0587 -3296.6 -38.9707 -51.4612 -38.9707 -1521.15 GPRESSURE: 3966 -3267.91 -52.216 -52.4955 -48.4004 -3285.59 -37.1815 -53.2606 -36.6728 -1515.31 ENERGY: 3966 2630.1568 3636.4215 5648.1171 6.7421 -92597.0576 3193.7857 0.0000 0.0000 0.0000 -77481.8344 0.0000 -77481.8344 -77481.8344 0.0000 -2698.6953 -2689.6026 369451.9076 -2698.6953 -2689.6026 PRESSURE: 3967 -3274.56 -52.0666 -48.5081 -52.0666 -3295.02 -35.1162 -48.5081 -35.1162 -1516.93 GPRESSURE: 3967 -3273.4 -51.8332 -49.8681 -48.6961 -3286.28 -34.0581 -51.0677 -33.1545 -1514.41 ENERGY: 3967 2630.7485 3634.4058 5648.1419 6.7443 -92594.8563 3195.3881 0.0000 0.0000 0.0000 -77479.4278 0.0000 -77479.4278 -77479.4278 0.0000 -2695.5024 -2691.3654 369451.9076 -2695.5024 -2691.3654 LINE MINIMIZER BRACKET: DX 0.000636862 0.00127372 DU -0.257828 2.40659 DUDX -1160.64 388.18 3508.57 PRESSURE: 3968 -3279 -50.9665 -51.8446 -50.9665 -3296.95 -39.4528 -51.8446 -39.4528 -1521.82 GPRESSURE: 3968 -3267.28 -52.2973 -52.8306 -48.4024 -3285.51 -37.5803 -53.5435 -37.1157 -1515.42 ENERGY: 3968 2630.2808 3636.7310 5648.1155 6.7421 -92597.3317 3193.6019 0.0000 0.0000 0.0000 -77481.8604 0.0000 -77481.8604 -77481.8604 0.0000 -2699.2552 -2689.4055 369451.9076 -2699.2552 -2689.4055 LINE MINIMIZER BRACKET: DX 0.000480992 0.000155871 DU -0.28389 0.0260624 DUDX -1160.64 8.54298 388.18 PRESSURE: 3969 -3279.2 -50.923 -51.9731 -50.923 -3297.08 -39.5987 -51.9731 -39.5987 -1522.03 GPRESSURE: 3969 -3267.08 -52.3077 -52.9457 -48.387 -3285.5 -37.7008 -53.6404 -37.2498 -1515.46 ENERGY: 3969 2630.3277 3636.8292 5648.1151 6.7421 -92597.4172 3193.5457 0.0000 0.0000 0.0000 -77481.8574 0.0000 -77481.8574 -77481.8574 0.0000 -2699.4361 -2689.3468 369451.9076 -2699.4361 -2689.3468 LINE MINIMIZER BRACKET: DX 4.80992e-05 0.000155871 DU -0.00303976 0.0260624 DUDX -108.54 8.54298 388.18 PRESSURE: 3970 -3279.02 -50.9646 -51.8572 -50.9646 -3296.96 -39.4669 -51.8572 -39.4669 -1521.84 GPRESSURE: 3970 -3267.27 -52.3008 -52.842 -48.4034 -3285.51 -37.5919 -53.553 -37.1284 -1515.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970 2630.2853 3636.7407 5648.1155 6.7421 -92597.3415 3193.5962 0.0000 0.0000 0.0000 -77481.8616 0.0000 -77481.8616 -77481.8616 0.0000 -2699.2744 -2689.4008 369451.9076 -2699.2744 -2689.4008 LINE MINIMIZER BRACKET: DX 4.32893e-05 4.80992e-06 DU -0.00421838 0.00117862 DUDX -108.54 -3.17076 8.54298 PRESSURE: 3971 -3279.02 -50.9649 -51.8561 -50.9649 -3296.96 -39.4655 -51.8561 -39.4655 -1521.84 GPRESSURE: 3971 -3267.27 -52.3007 -52.841 -48.4035 -3285.51 -37.5907 -53.5521 -37.1271 -1515.43 ENERGY: 3971 2630.2849 3636.7398 5648.1155 6.7421 -92597.3406 3193.5968 0.0000 0.0000 0.0000 -77481.8616 0.0000 -77481.8616 -77481.8616 0.0000 -2699.2726 -2689.4014 369451.9076 -2699.2726 -2689.4014 LINE MINIMIZER BRACKET: DX 4.32893e-05 4.80992e-07 DU -0.00421838 4.37188e-06 DUDX -108.54 -3.17076 -1.99996 PRESSURE: 3972 -3279.02 -50.9646 -51.8572 -50.9646 -3296.96 -39.4669 -51.8572 -39.4669 -1521.84 GPRESSURE: 3972 -3267.27 -52.3008 -52.842 -48.4034 -3285.51 -37.5919 -53.553 -37.1284 -1515.43 ENERGY: 3972 2630.2853 3636.7407 5648.1155 6.7421 -92597.3415 3193.5962 0.0000 0.0000 0.0000 -77481.8616 0.0000 -77481.8616 -77481.8616 0.0000 -2699.2744 -2689.4008 369451.9076 -2699.2744 -2689.4008 LINE MINIMIZER REDUCING GRADIENT FROM 2484.94 TO 2.48494 PRESSURE: 3973 -3267.91 -51.3585 -54.0746 -51.3585 -3287.49 -39.4832 -54.0746 -39.4832 -1513.07 GPRESSURE: 3973 -3263.6 -52.6516 -53.976 -49.4228 -3282.58 -38.4767 -54.3865 -38.3095 -1510.76 ENERGY: 3973 2628.5682 3635.8435 5648.1455 6.7308 -92596.3257 3193.9814 0.0000 0.0000 0.0000 -77483.0562 0.0000 -77483.0562 -77483.0562 0.0000 -2689.4887 -2685.6460 369451.9076 -2689.4887 -2685.6460 PRESSURE: 3974 -3257.35 -51.7728 -56.3459 -51.7728 -3278.55 -39.4719 -56.3459 -39.4719 -1504.79 GPRESSURE: 3974 -3259.99 -53.0442 -55.1324 -50.4855 -3279.68 -39.3527 -55.2444 -39.4781 -1506.09 ENERGY: 3974 2627.5481 3635.1652 5648.1820 6.7239 -92595.2910 3194.4025 0.0000 0.0000 0.0000 -77483.2693 0.0000 -77483.2693 -77483.2693 0.0000 -2680.2312 -2681.9180 369451.9076 -2680.2312 -2681.9180 PRESSURE: 3975 -3237.79 -52.5504 -60.9038 -52.5504 -3262.33 -39.3975 -60.9038 -39.3975 -1489.92 GPRESSURE: 3975 -3252.81 -53.8258 -57.3987 -52.6156 -3274.03 -41.1162 -56.9029 -41.8027 -1496.95 ENERGY: 3975 2627.6002 3634.4665 5648.2744 6.7231 -92593.2119 3195.3582 0.0000 0.0000 0.0000 -77480.7895 0.0000 -77480.7895 -77480.7895 0.0000 -2663.3477 -2674.5977 369451.9076 -2663.3477 -2674.5977 LINE MINIMIZER BRACKET: DX 0.000659262 0.00131852 DU -0.213104 2.47983 DUDX -1030.23 427.956 3359.69 PRESSURE: 3976 -3260.28 -51.6529 -55.7092 -51.6529 -3281.01 -39.4828 -55.7092 -39.4828 -1507.07 GPRESSURE: 3976 -3260.99 -52.9263 -54.8166 -50.1782 -3280.47 -39.1071 -55.0116 -39.1522 -1507.39 ENERGY: 3976 2627.7677 3635.3361 5648.1710 6.7255 -92595.5614 3194.2788 0.0000 0.0000 0.0000 -77483.2824 0.0000 -77483.2824 -77483.2824 0.0000 -2682.7870 -2682.9491 369451.9076 -2682.7870 -2682.9491 LINE MINIMIZER BRACKET: DX 0.000471473 0.000187789 DU -0.226229 0.0131251 DUDX -1030.23 12.1398 427.956 PRESSURE: 3977 -3261.02 -51.628 -55.5399 -51.628 -3281.64 -39.4858 -55.5399 -39.4858 -1507.66 GPRESSURE: 3977 -3261.24 -52.9034 -54.7276 -50.1067 -3280.67 -39.0471 -54.9439 -39.0713 -1507.73 ENERGY: 3977 2627.8317 3635.3818 5648.1683 6.7259 -92595.6333 3194.2482 0.0000 0.0000 0.0000 -77483.2775 0.0000 -77483.2775 -77483.2775 0.0000 -2683.4398 -2683.2128 369451.9076 -2683.4398 -2683.2128 LINE MINIMIZER BRACKET: DX 4.71473e-05 0.000187789 DU -0.00496115 0.0131251 DUDX -92.1399 12.1398 427.956 PRESSURE: 3978 -3260.35 -51.6544 -55.6919 -51.6544 -3281.07 -39.4863 -55.6919 -39.4863 -1507.14 GPRESSURE: 3978 -3261.01 -52.9279 -54.8074 -50.175 -3280.48 -39.1042 -55.0048 -39.1471 -1507.43 ENERGY: 3978 2627.7739 3635.3406 5648.1707 6.7255 -92595.5682 3194.2757 0.0000 0.0000 0.0000 -77483.2817 0.0000 -77483.2817 -77483.2817 0.0000 -2682.8517 -2682.9749 369451.9076 -2682.8517 -2682.9749 LINE MINIMIZER BRACKET: DX 4.71473e-06 0.000187789 DU -0.000700751 0.0131251 DUDX 1.72083 12.1398 427.956 PRESSURE: 3979 -3260.28 -51.6529 -55.7092 -51.6529 -3281.01 -39.4828 -55.7092 -39.4828 -1507.07 GPRESSURE: 3979 -3260.99 -52.9263 -54.8166 -50.1782 -3280.47 -39.1071 -55.0116 -39.1522 -1507.39 ENERGY: 3979 2627.7677 3635.3361 5648.1710 6.7255 -92595.5614 3194.2788 0.0000 0.0000 0.0000 -77483.2824 0.0000 -77483.2824 -77483.2824 0.0000 -2682.7870 -2682.9491 369451.9076 -2682.7870 -2682.9491 LINE MINIMIZER REDUCING GRADIENT FROM 1960.95 TO 1.96095 PRESSURE: 3980 -3257.03 -51.8156 -55.0974 -51.8156 -3275.68 -37.9252 -55.0974 -37.9252 -1503.93 GPRESSURE: 3980 -3256.86 -52.6509 -54.6983 -50.5996 -3275.01 -37.7131 -54.3616 -38.1826 -1500.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980 2629.2922 3636.0759 5648.1906 6.7122 -92599.2147 3194.5676 0.0000 0.0000 0.0000 -77484.3762 0.0000 -77484.3762 -77484.3762 0.0000 -2678.8803 -2677.5929 369451.9076 -2678.8803 -2677.5929 PRESSURE: 3981 -3254.18 -51.9974 -54.4699 -51.9974 -3270.73 -36.3636 -54.4699 -36.3636 -1501.13 GPRESSURE: 3981 -3252.73 -52.4028 -54.5413 -51.0512 -3269.56 -36.3315 -53.6635 -37.2235 -1494.39 ENERGY: 3981 2631.3292 3637.0061 5648.2155 6.7045 -92602.8192 3194.8835 0.0000 0.0000 0.0000 -77484.6805 0.0000 -77484.6805 -77484.6805 0.0000 -2675.3489 -2672.2253 369451.9076 -2675.3489 -2672.2253 PRESSURE: 3982 -3249.95 -52.2931 -53.402 -52.2931 -3262.08 -33.2082 -53.402 -33.2082 -1496.82 GPRESSURE: 3982 -3244.74 -51.8952 -54.3397 -51.9229 -3258.75 -33.5996 -52.3774 -35.3246 -1481.5 ENERGY: 3982 2636.9452 3639.4368 5648.2814 6.7062 -92610.0772 3195.6002 0.0000 0.0000 0.0000 -77483.1073 0.0000 -77483.1073 -77483.1073 0.0000 -2669.6155 -2661.6645 369451.9076 -2669.6155 -2661.6645 LINE MINIMIZER BRACKET: DX 0.000726547 0.00145309 DU -0.304315 1.57317 DUDX -945.141 73.5219 2122.99 PRESSURE: 3983 -3254.45 -51.9842 -54.53 -51.9842 -3271.2 -36.5062 -54.53 -36.5062 -1501.39 GPRESSURE: 3983 -3253.14 -52.43 -54.5558 -51.0101 -3270.09 -36.4551 -53.7315 -37.306 -1495.03 ENERGY: 3983 2631.1024 3636.9045 5648.2128 6.7050 -92602.4547 3194.8506 0.0000 0.0000 0.0000 -77484.6793 0.0000 -77484.6793 -77484.6793 0.0000 -2675.6786 -2672.7552 369451.9076 -2675.6786 -2672.7552 LINE MINIMIZER BRACKET: DX 7.26547e-05 0.00145309 DU -0.00116144 1.57317 DUDX -28.567 73.5219 2122.99 PRESSURE: 3984 -3254.29 -51.9847 -54.4903 -51.9847 -3270.93 -36.4192 -54.4903 -36.4192 -1501.24 GPRESSURE: 3984 -3252.9 -52.4061 -54.5435 -51.0276 -3269.79 -36.3796 -53.6868 -37.2547 -1494.65 ENERGY: 3984 2631.2354 3636.9641 5648.2144 6.7047 -92602.6728 3194.8700 0.0000 0.0000 0.0000 -77484.6842 0.0000 -77484.6842 -77484.6842 0.0000 -2675.4873 -2672.4465 369451.9076 -2675.4873 -2672.4465 LINE MINIMIZER BRACKET: DX 4.28153e-05 2.98394e-05 DU -0.00488616 0.00372472 DUDX -28.567 31.5907 73.5219 PRESSURE: 3985 -3254.31 -51.9905 -54.4946 -51.9905 -3270.96 -36.43 -54.4946 -36.43 -1501.25 GPRESSURE: 3985 -3252.93 -52.4145 -54.5449 -51.0318 -3269.82 -36.3889 -53.6917 -37.2617 -1494.69 ENERGY: 3985 2631.2209 3636.9576 5648.2142 6.7047 -92602.6487 3194.8679 0.0000 0.0000 0.0000 -77484.6834 0.0000 -77484.6834 -77484.6834 0.0000 -2675.5075 -2672.4795 369451.9076 -2675.5075 -2672.4795 LINE MINIMIZER BRACKET: DX 4.64121e-06 2.98394e-05 DU -0.000825211 0.00372472 DUDX 25.062 31.5907 73.5219 PRESSURE: 3986 -3254.29 -51.9847 -54.4903 -51.9847 -3270.93 -36.4192 -54.4903 -36.4192 -1501.24 GPRESSURE: 3986 -3252.9 -52.4061 -54.5435 -51.0276 -3269.79 -36.3795 -53.6868 -37.2547 -1494.65 ENERGY: 3986 2631.2354 3636.9641 5648.2144 6.7047 -92602.6728 3194.8700 0.0000 0.0000 0.0000 -77484.6842 0.0000 -77484.6842 -77484.6842 0.0000 -2675.4873 -2672.4465 369451.9076 -2675.4873 -2672.4465 LINE MINIMIZER REDUCING GRADIENT FROM 2468.57 TO 2.46857 PRESSURE: 3987 -3251.28 -50.8405 -53.3042 -50.8405 -3269.37 -36.0156 -53.3042 -36.0156 -1501.15 GPRESSURE: 3987 -3252.11 -50.8997 -53.8046 -50.0218 -3269.76 -36.5828 -52.8207 -37.7786 -1495.98 ENERGY: 3987 2631.5627 3638.0467 5648.2293 6.7041 -92605.7308 3195.4937 0.0000 0.0000 0.0000 -77485.6943 0.0000 -77485.6943 -77485.6943 0.0000 -2673.9367 -2672.6192 369451.9076 -2673.9367 -2672.6192 PRESSURE: 3988 -3248.78 -49.6438 -52.1796 -49.6438 -3268.37 -35.49 -52.1796 -35.49 -1501.59 GPRESSURE: 3988 -3251.35 -49.3588 -53.1006 -48.9838 -3269.83 -36.6852 -51.9844 -38.1954 -1497.36 ENERGY: 3988 2632.7862 3639.3530 5648.2487 6.7063 -92608.7612 3196.1542 0.0000 0.0000 0.0000 -77485.5128 0.0000 -77485.5128 -77485.5128 0.0000 -2672.9150 -2672.8475 369451.9076 -2672.9150 -2672.8475 LINE MINIMIZER BRACKET: DX 0.000632444 0.000632444 DU -1.01008 0.181499 DUDX -2468.57 -632.25 1209.27 PRESSURE: 3989 -3250.33 -50.4326 -52.9154 -50.4326 -3268.91 -35.8241 -52.9154 -35.8241 -1501.23 GPRESSURE: 3989 -3251.81 -50.371 -53.5638 -49.6652 -3269.72 -36.6061 -52.5336 -37.91 -1496.44 ENERGY: 3989 2631.8822 3638.4707 5648.2355 6.7045 -92606.7420 3195.7166 0.0000 0.0000 0.0000 -77485.7324 0.0000 -77485.7324 -77485.7324 0.0000 -2673.4900 -2672.6551 369451.9076 -2673.4900 -2672.6551 LINE MINIMIZER BRACKET: DX 0.000217498 0.000414945 DU -0.0380582 0.219557 DUDX -632.25 0.297493 1209.27 LINE MINIMIZER REDUCING GRADIENT FROM 2315.06 TO 2.31506 PRESSURE: 3990 -3246.75 -50.4973 -53.0002 -50.4973 -3266.2 -35.4703 -53.0002 -35.4703 -1496.74 GPRESSURE: 3990 -3251.52 -50.4017 -53.5591 -49.7601 -3269.81 -36.4164 -52.5418 -37.7972 -1496.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990 2630.6437 3638.6086 5648.2448 6.7026 -92606.6151 3196.0068 0.0000 0.0000 0.0000 -77486.4087 0.0000 -77486.4087 -77486.4087 0.0000 -2669.8977 -2672.5278 369451.9076 -2669.8977 -2672.5278 PRESSURE: 3991 -3243.26 -50.6056 -53.0954 -50.6056 -3263.59 -35.0775 -53.0954 -35.0775 -1492.36 GPRESSURE: 3991 -3251.2 -50.4791 -53.5549 -49.9032 -3269.89 -36.1922 -52.5511 -37.6445 -1496.06 ENERGY: 3991 2629.5456 3638.7919 5648.2552 6.7009 -92606.4629 3196.3056 0.0000 0.0000 0.0000 -77486.8637 0.0000 -77486.8637 -77486.8637 0.0000 -2666.4016 -2672.3839 369451.9076 -2666.4016 -2672.3839 PRESSURE: 3992 -3236.72 -50.711 -53.2759 -50.711 -3258.7 -34.2984 -53.2759 -34.2984 -1484.03 GPRESSURE: 3992 -3250.64 -50.5413 -53.5169 -50.0908 -3270.05 -35.7584 -52.5348 -37.3575 -1495.79 ENERGY: 3992 2627.7708 3639.2949 5648.2792 6.6983 -92606.1983 3196.9301 0.0000 0.0000 0.0000 -77487.2249 0.0000 -77487.2249 -77487.2249 0.0000 -2659.8187 -2672.1611 369451.9076 -2659.8187 -2672.1611 PRESSURE: 3993 -3225.1 -50.8828 -53.8105 -50.8828 -3250.48 -32.742 -53.8105 -32.742 -1468.62 GPRESSURE: 3993 -3249.6 -50.6793 -53.5359 -50.4759 -3270.57 -34.9437 -52.5966 -36.8291 -1495.11 ENERGY: 3993 2625.9086 3640.8463 5648.3397 6.6966 -92605.6137 3198.2909 0.0000 0.0000 0.0000 -77485.5316 0.0000 -77485.5316 -77485.5316 0.0000 -2648.0646 -2671.7600 369451.9076 -2648.0646 -2671.7600 LINE MINIMIZER BRACKET: DX 0.000654094 0.00130819 DU -0.361236 1.69329 DUDX -1116.29 85.446 2499.87 PRESSURE: 3994 -3237.35 -50.6975 -53.2496 -50.6975 -3259.17 -34.3651 -53.2496 -34.3651 -1484.85 GPRESSURE: 3994 -3250.7 -50.5305 -53.5123 -50.0681 -3270.03 -35.7901 -52.5299 -37.3737 -1495.82 ENERGY: 3994 2627.9230 3639.2364 5648.2766 6.6985 -92606.2254 3196.8661 0.0000 0.0000 0.0000 -77487.2248 0.0000 -77487.2248 -77487.2248 0.0000 -2660.4556 -2672.1835 369451.9076 -2660.4556 -2672.1835 LINE MINIMIZER BRACKET: DX 6.54094e-05 0.00130819 DU -9.74071e-05 1.69329 DUDX -34.8541 85.446 2499.87 LINE MINIMIZER REDUCING GRADIENT FROM 2371.01 TO 2.37101 PRESSURE: 3995 -3239.72 -52.4006 -53.0035 -52.4006 -3260.19 -34.2999 -53.0035 -34.2999 -1484.44 GPRESSURE: 3995 -3251.43 -52.2411 -53.4852 -51.5381 -3271.39 -34.1419 -52.1787 -35.4702 -1495.95 ENERGY: 3995 2626.7412 3639.8825 5648.2845 6.7042 -92607.2818 3197.3436 0.0000 0.0000 0.0000 -77488.3257 0.0000 -77488.3257 -77488.3257 0.0000 -2661.4531 -2672.9254 369451.9076 -2661.4531 -2672.9254 PRESSURE: 3996 -3242.6 -54.0264 -52.8071 -54.0264 -3261.8 -34.1876 -52.8071 -34.1876 -1484.56 GPRESSURE: 3996 -3252.21 -53.8945 -53.4702 -52.952 -3272.88 -32.4724 -51.8418 -33.5417 -1496.17 ENERGY: 3996 2626.0977 3640.7166 5648.2974 6.7148 -92608.3734 3197.8589 0.0000 0.0000 0.0000 -77488.6880 0.0000 -77488.6880 -77488.6880 0.0000 -2662.9865 -2673.7502 369451.9076 -2662.9865 -2673.7502 PRESSURE: 3997 -3250.09 -57.266 -52.4712 -57.266 -3266.36 -33.7541 -52.4712 -33.7541 -1486.17 GPRESSURE: 3997 -3254.09 -57.2702 -53.4039 -55.8468 -3275.85 -29.0072 -51.1302 -29.5539 -1496.61 ENERGY: 3997 2626.4268 3642.9488 5648.3386 6.7504 -92610.5498 3199.0077 0.0000 0.0000 0.0000 -77487.0776 0.0000 -77487.0776 -77487.0776 0.0000 -2667.5404 -2675.5167 369451.9076 -2667.5404 -2675.5167 LINE MINIMIZER BRACKET: DX 0.000641667 0.00128333 DU -0.362317 1.61049 DUDX -1161.77 50.6973 2487.4 PRESSURE: 3998 -3242.29 -53.848 -52.8187 -53.848 -3261.64 -34.1949 -52.8187 -34.1949 -1484.53 GPRESSURE: 3998 -3252.13 -53.7123 -53.4649 -52.7929 -3272.75 -32.6341 -51.8687 -33.7297 -1496.15 ENERGY: 3998 2626.1378 3640.6247 5648.2959 6.7135 -92608.2743 3197.8056 0.0000 0.0000 0.0000 -77488.6967 0.0000 -77488.6967 -77488.6967 0.0000 -2662.8213 -2673.6765 369451.9076 -2662.8213 -2673.6765 LINE MINIMIZER BRACKET: DX 0.000577501 6.41667e-05 DU -0.371015 0.00869821 DUDX -1161.77 -70.7084 50.6973 PRESSURE: 3999 -3242.34 -53.875 -52.8178 -53.875 -3261.65 -34.1983 -52.8178 -34.1983 -1484.54 GPRESSURE: 3999 -3252.14 -53.7397 -53.467 -52.8165 -3272.76 -32.6113 -51.865 -33.702 -1496.16 ENERGY: 3999 2626.1306 3640.6403 5648.2962 6.7137 -92608.2887 3197.8147 0.0000 0.0000 0.0000 -77488.6933 0.0000 -77488.6933 -77488.6933 0.0000 -2662.8466 -2673.6864 369451.9076 -2662.8466 -2673.6864 LINE MINIMIZER BRACKET: DX 0.000577501 1.09983e-05 DU -0.371015 0.00344366 DUDX -1161.77 -70.7084 -49.9202 PRESSURE: 4000 -3242.29 -53.848 -52.8187 -53.848 -3261.64 -34.1949 -52.8187 -34.1949 -1484.53 GPRESSURE: 4000 -3252.13 -53.7123 -53.4649 -52.7929 -3272.75 -32.6341 -51.8687 -33.7297 -1496.15 TIMING: 4000 CPU: 556.057, 0.138564/step Wall: 556.057, 0.138564/step, 0 hours remaining, 2584.105469 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: 4000 2626.1378 3640.6247 5648.2959 6.7135 -92608.2743 3197.8056 0.0000 0.0000 0.0000 -77488.6967 0.0000 -77488.6967 -77488.6967 0.0000 -2662.8213 -2673.6765 369451.9076 -2662.8213 -2673.6765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 4000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 4000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 4000 ==================================================== WallClock: 586.782532 CPUTime: 586.782532 Memory: 2573.914062 MB Program finished.